Wall clock time and date at job start Thu Jan 16 2020 23:34:43 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21919 * 1 3 3 O 1.21926 * 119.99891 * 2 1 4 4 C 1.50694 * 119.99826 * 180.02562 * 2 1 3 5 5 C 1.52994 * 109.47349 * 359.97438 * 4 2 1 6 6 C 1.53004 * 109.47270 * 176.56979 * 5 4 2 7 7 C 1.52995 * 109.47048 * 294.08874 * 6 5 4 8 8 C 1.53006 * 109.47155 * 174.99938 * 7 6 5 9 9 C 1.53001 * 109.46925 * 294.99613 * 8 7 6 10 10 C 1.53004 * 109.47194 * 179.97438 * 9 8 7 11 11 C 1.53002 * 109.46635 * 60.00164 * 10 9 8 12 12 C 1.53001 * 109.47195 * 299.99836 * 11 10 9 13 13 C 1.52993 * 109.47522 * 174.99608 * 8 7 6 14 14 N 1.46898 * 109.47183 * 174.08192 * 6 5 4 15 15 H 1.00901 * 109.46894 * 54.29214 * 14 6 5 16 16 H 1.00900 * 109.46858 * 174.28835 * 14 6 5 17 17 C 1.46896 * 109.47336 * 294.29124 * 14 6 5 18 18 C 1.50704 * 109.47394 * 185.32557 * 17 14 6 19 19 C 1.38364 * 119.87160 * 269.72517 * 18 17 14 20 20 C 1.37978 * 120.12079 * 179.75942 * 19 18 17 21 21 C 1.39390 * 119.87435 * 0.53673 * 20 19 18 22 Xx 1.57004 * 120.12436 * 179.69950 * 21 20 19 23 22 O 1.41992 * 120.00329 * 180.02562 * 22 21 20 24 23 O 1.41997 * 119.99468 * 0.02562 * 22 21 20 25 24 C 1.39387 * 119.75786 * 359.71562 * 21 20 19 26 25 C 1.37974 * 119.87711 * 0.02562 * 25 21 20 27 26 H 1.09005 * 109.47094 * 239.99486 * 4 2 1 28 27 H 1.09008 * 109.46900 * 119.99811 * 4 2 1 29 28 H 1.09000 * 109.47412 * 56.57612 * 5 4 2 30 29 H 1.09001 * 109.47289 * 296.56592 * 5 4 2 31 30 H 1.09006 * 109.46901 * 54.08320 * 6 5 4 32 31 H 1.09004 * 109.47066 * 294.99202 * 7 6 5 33 32 H 1.08991 * 109.47899 * 54.99765 * 7 6 5 34 33 H 1.09002 * 109.46897 * 54.99388 * 8 7 6 35 34 H 1.09001 * 109.47520 * 300.00007 * 9 8 7 36 35 H 1.09006 * 109.47306 * 60.00032 * 9 8 7 37 36 H 1.09002 * 109.46980 * 299.99991 * 10 9 8 38 37 H 1.09001 * 109.46890 * 180.02562 * 10 9 8 39 38 H 1.09002 * 109.46686 * 180.02562 * 11 10 9 40 39 H 1.08991 * 109.47138 * 60.00266 * 11 10 9 41 40 H 1.09003 * 109.46788 * 300.00219 * 12 11 10 42 41 H 1.08999 * 109.46752 * 180.02562 * 12 11 10 43 42 H 1.09003 * 109.47150 * 300.00451 * 13 8 7 44 43 H 1.09003 * 109.47067 * 59.99442 * 13 8 7 45 44 H 1.09009 * 109.47184 * 305.31779 * 17 14 6 46 45 H 1.08996 * 109.47505 * 65.31869 * 17 14 6 47 46 H 1.08006 * 119.94531 * 0.02562 * 19 18 17 48 47 H 1.08003 * 120.06634 * 180.23075 * 20 19 18 49 48 H 0.96697 * 114.00273 * 179.97438 * 23 22 21 50 49 H 0.96701 * 113.99768 * 180.02562 * 24 22 21 51 50 H 1.08007 * 120.06328 * 180.02562 * 25 21 20 52 51 H 1.08004 * 119.93978 * 179.97438 * 26 25 21 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9726 -1.3051 -0.0006 5 6 0.9784 -2.4680 -0.0005 6 6 1.7414 -3.7913 -0.0874 7 6 2.4449 -3.8863 -1.4426 8 6 3.3077 -5.1493 -1.4820 9 6 4.4312 -5.0318 -0.4502 10 6 5.2936 -6.2951 -0.4891 11 6 5.8982 -6.4569 -1.8853 12 6 4.7746 -6.5744 -2.9171 13 6 3.9123 -5.3107 -2.8782 14 7 0.7998 -4.9097 0.0552 15 1 0.0605 -4.8157 -0.6251 16 1 1.2867 -5.7806 -0.0955 17 6 0.2256 -4.8973 1.4072 18 6 -0.6390 -6.1169 1.5972 19 6 -1.9849 -6.0636 1.2807 20 6 -2.7801 -7.1787 1.4479 21 6 -2.2277 -8.3570 1.9472 22 8 -2.5634 -10.8260 2.6559 23 8 -4.5091 -9.5770 1.8173 24 6 -0.8723 -8.4034 2.2694 25 6 -0.0852 -7.2840 2.0931 26 1 2.5994 -1.3632 0.8894 27 1 2.5993 -1.3624 -0.8907 28 1 0.3117 -2.3761 -0.8579 29 1 0.3933 -2.4457 0.9189 30 1 2.4826 -3.8364 0.7107 31 1 1.6995 -3.9307 -2.2367 32 1 3.0770 -3.0101 -1.5863 33 1 2.6911 -6.0179 -1.2505 34 1 5.0478 -4.1633 -0.6817 35 1 4.0005 -4.9169 0.5445 36 1 4.6768 -7.1634 -0.2573 37 1 6.0938 -6.2115 0.2463 38 1 6.5122 -7.3572 -1.9131 39 1 6.5150 -5.5887 -2.1170 40 1 4.1578 -7.4428 -2.6853 41 1 5.2054 -6.6902 -3.9117 42 1 3.1118 -5.3944 -3.6133 43 1 4.5288 -4.4422 -3.1097 44 1 1.0295 -4.9037 2.1434 45 1 -0.3788 -3.9996 1.5371 46 1 -2.4129 -5.1489 0.8979 47 1 -3.8298 -7.1372 1.1970 48 1 -3.1954 -11.5525 2.7438 49 1 -4.9812 -10.4063 1.9742 50 1 -0.4390 -9.3139 2.6563 51 1 0.9650 -7.3187 2.3428 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018112758.mol2 52 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:34:43 Heat of formation + Delta-G solvation = 63.296655 kcal Electronic energy + Delta-G solvation = -29941.134937 eV Core-core repulsion = 25771.411899 eV Total energy + Delta-G solvation = -4169.723038 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 322.220 amu Computer time = 1.37 seconds Orbital eigenvalues (eV) -43.54534 -41.48475 -39.92753 -38.45875 -36.11036 -33.74706 -33.66381 -33.59417 -33.32922 -33.16488 -32.83041 -32.28974 -29.49737 -27.87217 -26.60353 -25.24254 -24.38113 -23.71760 -23.28138 -22.70735 -21.43443 -20.77368 -19.57239 -19.23143 -18.26644 -17.74188 -17.54062 -17.19798 -17.12546 -16.56169 -16.00858 -15.94825 -15.92021 -15.83720 -15.47782 -15.41958 -15.29161 -15.23306 -14.89322 -14.80481 -14.62273 -14.51171 -14.02480 -14.01011 -13.71627 -13.55130 -13.40575 -13.02264 -12.91352 -12.62706 -12.60434 -12.42565 -11.96984 -11.75077 -11.69792 -11.57750 -11.57173 -11.52572 -11.49431 -11.46998 -10.28769 -8.89274 -8.76228 -8.39005 -6.60976 -3.50007 -1.64820 -1.21886 -0.19827 1.06057 1.40346 1.68141 1.81833 2.18212 2.26278 2.28432 2.48646 2.55266 2.61339 2.74748 2.88770 2.96210 3.01084 3.11869 3.19622 3.26602 3.35720 3.55130 3.55496 3.56652 3.61491 3.75118 3.78742 3.83865 3.87706 3.96407 3.97475 4.04445 4.04621 4.08741 4.15467 4.23112 4.28708 4.39073 4.41836 4.49318 4.60975 4.67424 4.70815 4.71571 4.83472 4.85861 4.99803 5.25441 5.44915 5.50372 6.14155 6.33012 9.34265 9.63492 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.488 3.512 3 O -0.686 6.686 4 C -0.183 4.183 5 C -0.115 4.115 6 C 0.018 3.982 7 C -0.144 4.144 8 C -0.095 4.095 9 C -0.124 4.124 10 C -0.120 4.120 11 C -0.125 4.125 12 C -0.121 4.121 13 C -0.116 4.116 14 N -0.507 5.507 15 H 0.427 0.573 16 H 0.419 0.581 17 C 0.039 3.961 18 C -0.152 4.152 19 C -0.049 4.049 20 C -0.105 4.105 21 C 0.326 3.674 22 O -0.645 6.645 23 O -0.639 6.639 24 C -0.107 4.107 25 C -0.054 4.054 26 H 0.066 0.934 27 H 0.070 0.930 28 H 0.089 0.911 29 H 0.083 0.917 30 H 0.139 0.861 31 H 0.090 0.910 32 H 0.120 0.880 33 H 0.059 0.941 34 H 0.077 0.923 35 H 0.059 0.941 36 H 0.059 0.941 37 H 0.067 0.933 38 H 0.064 0.936 39 H 0.066 0.934 40 H 0.060 0.940 41 H 0.067 0.933 42 H 0.067 0.933 43 H 0.073 0.927 44 H 0.147 0.853 45 H 0.156 0.844 46 H 0.175 0.825 47 H 0.180 0.820 48 H 0.344 0.656 49 H 0.345 0.655 50 H 0.179 0.821 51 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.951 -20.198 -0.327 20.584 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.614 6.614 2 C 0.323 3.677 3 O -0.601 6.601 4 C -0.224 4.224 5 C -0.152 4.152 6 C -0.083 4.083 7 C -0.182 4.182 8 C -0.114 4.114 9 C -0.162 4.162 10 C -0.158 4.158 11 C -0.163 4.163 12 C -0.158 4.158 13 C -0.154 4.154 14 N 0.002 4.998 15 H 0.259 0.741 16 H 0.252 0.748 17 C -0.082 4.082 18 C -0.153 4.153 19 C -0.067 4.067 20 C -0.123 4.123 21 C 0.312 3.688 22 O -0.474 6.474 23 O -0.468 6.468 24 C -0.125 4.125 25 C -0.072 4.072 26 H 0.085 0.915 27 H 0.088 0.912 28 H 0.107 0.893 29 H 0.102 0.898 30 H 0.157 0.843 31 H 0.108 0.892 32 H 0.138 0.862 33 H 0.077 0.923 34 H 0.096 0.904 35 H 0.078 0.922 36 H 0.078 0.922 37 H 0.086 0.914 38 H 0.083 0.917 39 H 0.085 0.915 40 H 0.079 0.921 41 H 0.086 0.914 42 H 0.085 0.915 43 H 0.091 0.909 44 H 0.165 0.835 45 H 0.173 0.827 46 H 0.192 0.808 47 H 0.197 0.803 48 H 0.180 0.820 49 H 0.181 0.819 50 H 0.196 0.804 51 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 4.672 -18.432 -0.278 19.017 hybrid contribution -1.164 -2.524 0.121 2.783 sum 3.507 -20.956 -0.157 21.249 Atomic orbital electron populations 1.90658 1.17689 1.90374 1.62672 1.18141 0.86427 0.86150 0.77028 1.90741 1.73950 1.33913 1.61528 1.22749 0.99020 0.98732 1.01866 1.21918 0.99175 0.89111 1.05036 1.24075 0.92864 0.87077 1.04311 1.22405 1.00608 1.01828 0.93313 1.21364 0.96632 0.95478 0.97887 1.21770 0.97151 0.99761 0.97470 1.21532 0.99432 0.97090 0.97706 1.21572 0.97865 1.02455 0.94369 1.21545 0.97211 0.97310 0.99769 1.21581 0.99746 0.99253 0.94778 1.44751 1.19115 1.19243 1.16702 0.74082 0.74761 1.22588 1.01948 1.00581 0.83119 1.19977 0.95012 0.94891 1.05371 1.21312 0.91269 0.96840 0.97301 1.21732 1.05218 0.87016 0.98334 1.29026 0.78133 0.63462 0.98157 1.93434 1.30783 1.32548 1.90682 1.93440 1.31053 1.31866 1.90469 1.21671 0.89143 1.01646 1.00030 1.21187 1.00560 0.88518 0.96948 0.91491 0.91194 0.89260 0.89814 0.84319 0.89170 0.86230 0.92269 0.90431 0.92202 0.92188 0.91446 0.91707 0.91550 0.92098 0.91442 0.91456 0.90854 0.83542 0.82668 0.80817 0.80254 0.81985 0.81899 0.80396 0.81311 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.70 -12.67 16.85 -20.22 -0.34 -13.01 16 2 C 0.49 7.66 8.05 36.00 0.29 7.95 16 3 O -0.69 -15.02 18.00 -20.23 -0.36 -15.38 16 4 C -0.18 -0.67 5.63 -27.89 -0.16 -0.83 16 5 C -0.11 0.59 3.91 -26.73 -0.10 0.49 16 6 C 0.02 -0.24 1.80 -67.71 -0.12 -0.36 16 7 C -0.14 1.62 4.23 -26.73 -0.11 1.51 16 8 C -0.10 1.10 2.06 -90.62 -0.19 0.91 16 9 C -0.12 1.21 4.96 -26.73 -0.13 1.08 16 10 C -0.12 0.97 5.92 -26.73 -0.16 0.81 16 11 C -0.13 0.78 5.92 -26.73 -0.16 0.62 16 12 C -0.12 0.84 5.92 -26.71 -0.16 0.68 16 13 C -0.12 0.95 5.21 -26.71 -0.14 0.81 16 14 N -0.51 9.59 1.58 -107.99 -0.17 9.42 16 15 H 0.43 -8.76 8.63 -39.29 -0.34 -9.10 16 16 H 0.42 -8.95 6.60 -39.29 -0.26 -9.20 16 17 C 0.04 -0.71 5.14 -4.98 -0.03 -0.73 16 18 C -0.15 2.39 5.35 -104.53 -0.56 1.84 16 19 C -0.05 0.66 9.68 -39.63 -0.38 0.28 16 20 C -0.11 0.95 9.75 -39.25 -0.38 0.57 16 21 C 0.33 -1.93 9.80 -38.73 -0.38 -2.31 16 22 O -0.65 -1.85 17.25 -57.73 -1.00 -2.84 16 23 O -0.64 -1.96 17.25 -57.73 -1.00 -2.95 16 24 C -0.11 1.03 9.75 -39.25 -0.38 0.65 16 25 C -0.05 0.78 9.68 -39.63 -0.38 0.40 16 26 H 0.07 0.17 8.14 -51.93 -0.42 -0.25 16 27 H 0.07 0.17 6.35 -51.92 -0.33 -0.16 16 28 H 0.09 -0.35 8.01 -51.93 -0.42 -0.77 16 29 H 0.08 -0.47 6.28 -51.93 -0.33 -0.79 16 30 H 0.14 -1.97 6.21 -51.93 -0.32 -2.29 16 31 H 0.09 -1.08 8.14 -51.93 -0.42 -1.50 16 32 H 0.12 -0.93 6.32 -51.93 -0.33 -1.26 16 33 H 0.06 -0.88 6.40 -51.93 -0.33 -1.21 16 34 H 0.08 -0.57 8.14 -51.93 -0.42 -1.00 16 35 H 0.06 -0.71 6.46 -51.93 -0.34 -1.05 16 36 H 0.06 -0.55 8.14 -51.93 -0.42 -0.97 16 37 H 0.07 -0.47 8.14 -51.93 -0.42 -0.89 16 38 H 0.06 -0.35 8.14 -51.93 -0.42 -0.78 16 39 H 0.07 -0.34 8.14 -51.93 -0.42 -0.76 16 40 H 0.06 -0.46 8.14 -51.93 -0.42 -0.88 16 41 H 0.07 -0.38 8.14 -51.93 -0.42 -0.80 16 42 H 0.07 -0.56 8.14 -51.93 -0.42 -0.98 16 43 H 0.07 -0.47 8.14 -51.93 -0.42 -0.89 16 44 H 0.15 -2.83 7.95 -51.92 -0.41 -3.24 16 45 H 0.16 -2.61 6.39 -51.93 -0.33 -2.94 16 46 H 0.17 -2.72 8.06 -52.48 -0.42 -3.14 16 47 H 0.18 -1.39 7.77 -52.48 -0.41 -1.80 16 48 H 0.34 0.26 8.90 45.56 0.41 0.67 16 49 H 0.34 0.30 8.90 45.56 0.41 0.70 16 50 H 0.18 -1.53 7.77 -52.48 -0.41 -1.94 16 51 H 0.17 -2.98 8.06 -52.48 -0.42 -3.41 16 LS Contribution 398.33 15.07 6.00 6.00 Total: 0.00 -45.30 398.33 -9.73 -55.04 By element: Atomic # 1 Polarization: -41.40 SS G_CDS: -9.23 Total: -50.64 kcal Atomic # 6 Polarization: 18.00 SS G_CDS: -3.64 Total: 14.36 kcal Atomic # 7 Polarization: 9.59 SS G_CDS: -0.17 Total: 9.42 kcal Atomic # 8 Polarization: -31.49 SS G_CDS: -2.70 Total: -34.19 kcal Total LS contribution 6.00 Total: 6.00 kcal Total: -45.30 -9.73 -55.04 kcal The number of atoms in the molecule is 51 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300018112758.mol2 52 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 118.336 kcal (2) G-P(sol) polarization free energy of solvation -45.305 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 73.032 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.735 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.039 kcal (6) G-S(sol) free energy of system = (1) + (5) 63.297 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.37 seconds