Wall clock time and date at job start Thu Jan 16 2020 23:01:41 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= -1 * 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 1.22364 * 1 3 3 O 1.22363 * 119.99801 * 2 1 4 4 C 1.47045 * 120.00016 * 180.02562 * 2 1 3 5 5 C 1.39910 * 120.19011 * 0.27194 * 4 2 1 6 6 C 1.38300 * 119.82938 * 180.27544 * 5 4 2 7 7 N 1.40028 * 119.88737 * 179.70800 * 6 5 4 8 8 C 1.46503 * 120.00090 * 180.02562 * 7 6 5 9 9 C 1.50696 * 109.46996 * 179.97438 * 8 7 6 10 10 C 1.37955 * 120.06335 * 259.72676 * 9 8 7 11 11 C 1.38394 * 120.12006 * 179.72419 * 10 9 8 12 12 C 1.38348 * 120.24642 * 0.54944 * 11 10 9 13 13 C 1.37997 * 120.12140 * 359.72871 * 12 11 10 14 14 C 1.39373 * 119.87530 * 359.97438 * 13 12 11 15 Xx 1.57002 * 120.12101 * 180.02562 * 14 13 12 16 15 O 1.41996 * 120.00138 * 179.97438 * 15 14 13 17 16 O 1.42004 * 119.99842 * 359.97438 * 15 14 13 18 17 C 1.39180 * 120.22825 * 359.71894 * 6 5 4 19 18 C 1.37937 * 120.39466 * 359.97438 * 18 6 5 20 19 C 1.38897 * 120.15738 * 0.03577 * 19 18 6 21 20 N 1.38985 * 120.11543 * 179.97438 * 20 19 18 22 21 C 1.46847 * 110.99954 * 64.20717 * 21 20 19 23 22 C 1.53044 * 109.52516 * 174.16322 * 22 21 20 24 23 C 1.53121 * 109.27467 * 59.18169 * 23 22 21 25 24 C 1.53118 * 109.15998 * 302.34543 * 24 23 22 26 25 C 1.46848 * 110.99947 * 300.00124 * 21 20 19 27 26 H 1.08002 * 120.08573 * 359.97438 * 5 4 2 28 27 H 0.97006 * 119.99543 * 0.02562 * 7 6 5 29 28 H 1.09003 * 109.46715 * 299.99603 * 8 7 6 30 29 H 1.08996 * 109.46690 * 59.99309 * 8 7 6 31 30 H 1.07993 * 119.93799 * 359.97438 * 10 9 8 32 31 H 1.07996 * 119.87620 * 180.27420 * 11 10 9 33 32 H 1.07995 * 119.93988 * 179.74518 * 12 11 10 34 33 H 1.08003 * 120.06591 * 179.97438 * 13 12 11 35 34 H 0.96699 * 114.00561 * 180.02562 * 16 15 14 36 35 H 0.96705 * 113.99752 * 179.97438 * 17 15 14 37 36 H 1.07997 * 119.80407 * 179.97438 * 18 6 5 38 37 H 1.07998 * 119.92129 * 180.02562 * 19 18 6 39 38 H 1.08999 * 109.46628 * 294.17880 * 22 21 20 40 39 H 1.08999 * 109.46432 * 54.15144 * 22 21 20 41 40 H 1.08996 * 109.50067 * 299.23984 * 23 22 21 42 41 H 1.08994 * 109.53764 * 179.13798 * 23 22 21 43 42 H 1.09003 * 109.52232 * 182.44622 * 24 23 22 44 43 H 1.08992 * 109.57642 * 62.28071 * 24 23 22 45 44 H 1.09003 * 109.50364 * 297.71159 * 25 24 23 46 45 H 1.09002 * 109.53418 * 177.61821 * 25 24 23 47 46 H 1.08997 * 109.46650 * 305.85658 * 26 21 20 48 47 H 1.09003 * 109.46298 * 65.83085 * 26 21 20 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 1.2236 0.0000 0.0000 3 8 1.8354 1.0597 0.0000 4 6 1.9589 -1.2734 -0.0006 5 6 1.2634 -2.4874 -0.0069 6 6 1.9623 -3.6808 -0.0016 7 7 1.2674 -4.8964 -0.0017 8 6 2.0054 -6.1620 0.0045 9 6 1.0310 -7.3116 0.0037 10 6 0.7421 -7.9734 1.1791 11 6 -0.1569 -9.0257 1.1807 12 6 -0.7620 -9.4271 0.0031 13 6 -0.4759 -8.7759 -1.1794 14 6 0.4239 -7.7117 -1.1858 15 8 1.6699 -5.8819 -2.5314 16 8 0.1340 -7.3765 -3.7382 17 6 3.3541 -3.6776 0.0041 18 6 4.0493 -2.4862 0.0039 19 6 3.3637 -1.2782 -0.0011 20 7 4.0650 -0.0783 -0.0008 21 6 4.8504 0.0726 -1.2324 22 6 5.4912 1.4621 -1.2634 23 6 6.3927 1.6304 -0.0372 24 6 5.5605 1.4206 1.2309 25 6 4.9177 0.0325 1.1896 26 1 0.1834 -2.4926 -0.0109 27 1 0.2974 -4.9005 -0.0058 28 1 2.6360 -6.2191 -0.8828 29 1 2.6285 -6.2148 0.8972 30 1 1.2151 -7.6673 2.1003 31 1 -0.3836 -9.5381 2.1039 32 1 -1.4596 -10.2515 0.0094 33 1 -0.9485 -9.0904 -2.0983 34 1 1.8081 -5.4865 -3.4029 35 1 0.3985 -6.8583 -4.5106 36 1 3.8931 -4.6134 0.0086 37 1 5.1293 -2.4926 0.0079 38 1 5.6307 -0.6879 -1.2610 39 1 4.1967 -0.0452 -2.0967 40 1 4.7109 2.2230 -1.2487 41 1 6.0865 1.5688 -2.1701 42 1 6.8172 2.6344 -0.0323 43 1 7.1965 0.8951 -0.0712 44 1 4.7814 2.1810 1.2849 45 1 6.2051 1.4973 2.1066 46 1 4.3131 -0.1146 2.0845 47 1 5.6979 -0.7278 1.1495 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=-1 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 REAL300018049863.mol2 48 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 23:01:41 Heat of formation + Delta-G solvation = 81.841323 kcal Electronic energy + Delta-G solvation = -31938.202432 eV Core-core repulsion = 27515.684055 eV Total energy + Delta-G solvation = -4422.518376 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.176 amu Computer time = 5.27 seconds Orbital eigenvalues (eV) -40.11787 -39.72752 -38.07760 -36.71050 -35.37359 -33.30137 -31.95798 -31.61660 -31.27643 -30.90425 -30.60586 -30.42452 -30.32556 -27.93211 -25.74612 -23.69902 -23.14067 -22.83522 -22.63944 -21.48469 -20.97833 -19.25520 -18.45312 -17.31176 -16.63860 -16.26536 -16.07557 -15.79300 -15.10303 -14.56565 -14.48842 -14.34821 -14.19931 -14.10058 -13.69223 -13.60043 -13.44289 -13.39706 -13.23103 -13.19693 -12.99558 -12.75613 -12.72156 -12.58850 -12.40334 -11.88839 -11.78457 -11.73622 -11.59969 -10.95827 -10.80590 -10.38748 -10.15151 -9.99575 -9.73827 -9.71081 -9.52759 -9.29028 -9.17442 -8.27919 -8.21204 -7.78991 -7.42595 -7.27922 -6.91118 -6.85049 -4.83185 -1.56226 0.41396 0.57718 1.79782 1.87565 2.85268 3.44352 3.91909 4.06078 4.10847 4.35194 4.37838 4.50391 4.56166 4.78972 5.06664 5.09490 5.20002 5.22862 5.24254 5.26039 5.28767 5.51384 5.60772 5.61025 5.69065 5.70257 5.75162 5.79604 5.87211 5.91373 5.94373 5.98613 6.02382 6.13195 6.17517 6.21341 6.22760 6.32013 6.42966 6.47805 6.54211 6.58628 6.68574 6.80108 7.09333 7.22125 7.38954 7.57301 7.67123 8.17519 8.18251 8.35771 10.62304 11.09467 Molecular weight = 342.18amu Principal moments of inertia in cm(-1) A = 0.016363 B = 0.002732 C = 0.002696 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1710.758526 B =10247.145508 C =10381.493271 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.517 3.483 3 O -0.641 6.641 4 C -0.076 4.076 5 C -0.121 4.121 6 C 0.191 3.809 7 N -0.627 5.627 8 C 0.162 3.838 9 C -0.110 4.110 10 C -0.075 4.075 11 C -0.126 4.126 12 C -0.078 4.078 13 C -0.121 4.121 14 C 0.289 3.711 15 O -0.698 6.698 16 O -0.757 6.757 17 C -0.157 4.157 18 C -0.136 4.136 19 C 0.115 3.885 20 N -0.460 5.460 21 C 0.071 3.929 22 C -0.115 4.115 23 C -0.116 4.116 24 C -0.115 4.115 25 C 0.069 3.931 26 H 0.136 0.864 27 H 0.406 0.594 28 H 0.124 0.876 29 H 0.088 0.912 30 H 0.156 0.844 31 H 0.147 0.853 32 H 0.153 0.847 33 H 0.163 0.837 34 H 0.315 0.685 35 H 0.313 0.687 36 H 0.119 0.881 37 H 0.118 0.882 38 H 0.022 0.978 39 H 0.071 0.929 40 H 0.080 0.920 41 H 0.059 0.941 42 H 0.059 0.941 43 H 0.052 0.948 44 H 0.079 0.921 45 H 0.059 0.941 46 H 0.070 0.930 47 H 0.022 0.978 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.571 -16.664 7.767 19.883 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 -0.617 6.617 2 C 0.351 3.649 3 O -0.553 6.553 4 C -0.080 4.080 5 C -0.142 4.142 6 C 0.086 3.914 7 N -0.271 5.271 8 C 0.039 3.961 9 C -0.111 4.111 10 C -0.094 4.094 11 C -0.143 4.143 12 C -0.096 4.096 13 C -0.139 4.139 14 C 0.271 3.729 15 O -0.518 6.518 16 O -0.572 6.572 17 C -0.178 4.178 18 C -0.157 4.157 19 C 0.019 3.981 20 N -0.180 5.180 21 C -0.055 4.055 22 C -0.153 4.153 23 C -0.154 4.154 24 C -0.153 4.153 25 C -0.058 4.058 26 H 0.154 0.846 27 H 0.242 0.758 28 H 0.140 0.860 29 H 0.106 0.894 30 H 0.174 0.826 31 H 0.165 0.835 32 H 0.171 0.829 33 H 0.180 0.820 34 H 0.150 0.850 35 H 0.145 0.855 36 H 0.137 0.863 37 H 0.136 0.864 38 H 0.040 0.960 39 H 0.090 0.910 40 H 0.099 0.901 41 H 0.078 0.922 42 H 0.078 0.922 43 H 0.070 0.930 44 H 0.098 0.902 45 H 0.078 0.922 46 H 0.089 0.911 47 H 0.040 0.960 Dipole moment (debyes) X Y Z Total from point charges 6.875 -16.773 8.790 20.146 hybrid contribution 0.726 -0.339 -1.932 2.092 sum 7.601 -17.112 6.858 19.940 Atomic orbital electron populations 1.90751 1.17477 1.90180 1.63302 1.16476 0.85661 0.84692 0.78053 1.90795 1.73489 1.32073 1.58967 1.23106 0.92993 0.99495 0.92430 1.21202 1.00873 0.89616 1.02528 1.17983 0.91588 0.85209 0.96634 1.45103 1.09006 1.02675 1.70284 1.20641 0.93167 0.79510 1.02802 1.20327 1.01423 1.00810 0.88506 1.21302 0.97725 0.95085 0.95242 1.21514 0.96495 0.97112 0.99226 1.21285 0.99731 0.99263 0.89288 1.21628 0.97791 0.93977 1.00468 1.29234 0.93449 0.86251 0.63956 1.93417 1.60381 1.70400 1.27623 1.93468 1.74777 1.60530 1.28439 1.20517 0.91692 0.98142 1.07467 1.21534 0.99548 0.92856 1.01774 1.19065 0.92906 0.87705 0.98390 1.58989 1.26446 1.31357 1.01252 1.22017 0.94709 0.96185 0.92630 1.21564 0.98877 0.97946 0.96922 1.21541 0.97514 1.00800 0.95540 1.21561 0.99079 0.97901 0.96752 1.22038 0.94014 0.96280 0.93423 0.84642 0.75824 0.86006 0.89436 0.82646 0.83517 0.82918 0.81960 0.85032 0.85472 0.86302 0.86384 0.95965 0.91022 0.90124 0.92202 0.92230 0.92968 0.90194 0.92240 0.91129 0.95971 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -24.67 17.24 -20.60 -0.36 -25.02 16 2 C 0.52 16.70 7.99 34.30 0.27 16.97 16 3 O -0.64 -21.72 15.91 -20.60 -0.33 -22.04 16 4 C -0.08 -1.94 5.89 -104.86 -0.62 -2.56 16 5 C -0.12 -2.66 9.43 -38.93 -0.37 -3.03 16 6 C 0.19 3.38 6.65 -83.74 -0.56 2.82 16 7 N -0.63 -9.08 4.96 -59.80 -0.30 -9.38 16 8 C 0.16 1.92 4.07 -5.19 -0.02 1.90 16 9 C -0.11 -1.14 5.28 -104.29 -0.55 -1.70 16 10 C -0.08 -0.48 9.66 -39.63 -0.38 -0.87 16 11 C -0.13 -0.63 10.04 -39.48 -0.40 -1.03 16 12 C -0.08 -0.47 10.03 -39.63 -0.40 -0.87 16 13 C -0.12 -1.26 9.75 -39.25 -0.38 -1.65 16 14 C 0.29 3.98 9.76 -38.72 -0.38 3.60 16 15 O -0.70 -14.48 13.35 -57.73 -0.77 -15.25 16 16 O -0.76 -17.34 17.25 -57.73 -1.00 -18.33 16 17 C -0.16 -2.55 9.30 -39.34 -0.37 -2.92 16 18 C -0.14 -2.39 8.66 -39.45 -0.34 -2.73 16 19 C 0.12 2.51 4.68 -83.53 -0.39 2.12 16 20 N -0.46 -9.76 2.54 -170.87 -0.43 -10.20 16 21 C 0.07 1.30 5.16 -3.83 -0.02 1.28 16 22 C -0.12 -1.84 6.09 -26.65 -0.16 -2.01 16 23 C -0.12 -1.61 6.00 -26.61 -0.16 -1.77 16 24 C -0.12 -1.78 6.09 -26.65 -0.16 -1.95 16 25 C 0.07 1.22 5.11 -3.83 -0.02 1.20 16 26 H 0.14 3.08 7.65 -52.49 -0.40 2.68 16 27 H 0.41 5.77 8.47 -40.82 -0.35 5.42 16 28 H 0.12 1.82 5.58 -51.93 -0.29 1.53 16 29 H 0.09 0.76 7.80 -51.93 -0.41 0.35 16 30 H 0.16 0.60 8.03 -52.49 -0.42 0.17 16 31 H 0.15 0.30 8.06 -52.49 -0.42 -0.13 16 32 H 0.15 0.45 8.06 -52.49 -0.42 0.03 16 33 H 0.16 1.83 7.77 -52.48 -0.41 1.42 16 34 H 0.31 6.52 8.90 45.56 0.41 6.93 16 35 H 0.31 6.67 8.90 45.56 0.41 7.08 16 36 H 0.12 1.58 6.70 -52.49 -0.35 1.23 16 37 H 0.12 1.78 7.10 -52.49 -0.37 1.41 16 38 H 0.02 0.36 7.53 -51.93 -0.39 -0.03 16 39 H 0.07 1.44 8.10 -51.93 -0.42 1.02 16 40 H 0.08 1.50 8.14 -51.93 -0.42 1.07 16 41 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 42 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 43 H 0.05 0.65 8.14 -51.93 -0.42 0.23 16 44 H 0.08 1.44 8.14 -51.93 -0.42 1.02 16 45 H 0.06 0.76 8.14 -51.93 -0.42 0.33 16 46 H 0.07 1.31 8.10 -51.93 -0.42 0.89 16 47 H 0.02 0.34 7.32 -51.93 -0.38 -0.04 16 LS Contribution 383.84 15.07 5.78 5.78 Total: -1.00 -44.34 383.84 -9.97 -54.32 By element: Atomic # 1 Polarization: 40.49 SS G_CDS: -7.18 Total: 33.31 kcal Atomic # 6 Polarization: 12.21 SS G_CDS: -5.40 Total: 6.82 kcal Atomic # 7 Polarization: -18.85 SS G_CDS: -0.73 Total: -19.58 kcal Atomic # 8 Polarization: -78.20 SS G_CDS: -2.45 Total: -80.65 kcal Total LS contribution 5.78 Total: 5.78 kcal Total: -44.34 -9.97 -54.32 kcal The number of atoms in the molecule is 47 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. REAL300018049863.mol2 48 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 136.159 kcal (2) G-P(sol) polarization free energy of solvation -44.345 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 91.814 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.973 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.318 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.841 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.27 seconds