Wall clock time and date at job start Fri Jan 17 2020 00:05:01 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 1.21920 * 1 3 3 O 1.21928 * 119.99907 * 2 1 4 4 C 1.50699 * 120.00159 * 179.97438 * 2 1 3 5 5 N 1.46499 * 109.47243 * 0.02562 * 4 2 1 6 6 N 1.39858 * 125.46758 * 270.02348 * 5 4 2 7 7 C 1.30223 * 110.10829 * 179.97438 * 6 5 4 8 8 C 1.45976 * 107.80346 * 0.02562 * 7 6 5 9 9 C 1.39954 * 133.85006 * 180.02562 * 8 7 6 10 10 C 1.36336 * 119.87752 * 180.02562 * 9 8 7 11 11 C 1.39589 * 120.56263 * 359.91521 * 10 9 8 12 12 N 1.39656 * 119.75191 * 180.02562 * 11 10 9 13 13 C 1.46503 * 119.99939 * 0.02562 * 12 11 10 14 14 C 1.50697 * 109.47188 * 179.97438 * 13 12 11 15 15 C 1.38362 * 119.88040 * 269.72275 * 14 13 12 16 16 C 1.37982 * 120.12420 * 179.76516 * 15 14 13 17 17 C 1.39387 * 119.87276 * 0.53217 * 16 15 14 18 Xx 1.56996 * 120.11983 * 179.69843 * 17 16 15 19 18 O 1.42003 * 120.00156 * 180.02562 * 18 17 16 20 19 O 1.42000 * 120.00544 * 0.02580 * 18 17 16 21 20 C 1.39388 * 119.76030 * 359.72806 * 17 16 15 22 21 C 1.37973 * 119.87406 * 359.97438 * 21 17 16 23 22 C 1.38305 * 120.50200 * 0.06078 * 11 10 9 24 23 C 1.37091 * 125.46628 * 89.99351 * 5 4 2 25 24 H 1.08998 * 109.47510 * 239.99991 * 4 2 1 26 25 H 1.09001 * 109.46963 * 119.99990 * 4 2 1 27 26 H 1.08002 * 126.09711 * 180.25914 * 7 6 5 28 27 H 1.07998 * 120.06267 * 359.93932 * 9 8 7 29 28 H 1.08002 * 119.71879 * 179.97438 * 10 9 8 30 29 H 0.97003 * 120.00508 * 180.02562 * 12 11 10 31 30 H 1.08998 * 109.47251 * 300.00436 * 13 12 11 32 31 H 1.09005 * 109.47077 * 59.99608 * 13 12 11 33 32 H 1.08000 * 119.94113 * 0.02646 * 15 14 13 34 33 H 1.07997 * 120.06340 * 180.23567 * 16 15 14 35 34 H 0.96696 * 114.00652 * 180.02562 * 19 18 17 36 35 H 0.96691 * 114.00843 * 179.97438 * 20 18 17 37 36 H 1.07999 * 120.06260 * 180.02562 * 21 17 16 38 37 H 1.08009 * 119.93791 * 180.02562 * 22 21 17 39 38 H 1.07998 * 120.16184 * 179.97438 * 23 11 10 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 1.9727 -1.3051 0.0006 5 7 1.0208 -2.4186 0.0005 6 7 0.4927 -3.0349 1.1395 7 6 -0.3234 -3.9892 0.7944 8 6 -0.3627 -4.0374 -0.6640 9 6 -1.0448 -4.8352 -1.5897 10 6 -0.8660 -4.6294 -2.9256 11 6 -0.0082 -3.6267 -3.3807 12 7 0.1619 -3.4303 -4.7529 13 6 -0.5590 -4.2747 -5.7086 14 6 -0.2032 -3.8604 -7.1131 15 6 -0.9558 -2.8953 -7.7587 16 6 -0.6315 -2.5086 -9.0429 17 6 0.4497 -3.1001 -9.6939 18 8 1.9212 -3.2743 -11.8188 19 8 0.0522 -1.6756 -11.8208 20 6 1.2012 -4.0757 -9.0409 21 6 0.8717 -4.4503 -7.7545 22 6 0.6752 -2.8266 -2.4831 23 6 0.5043 -3.0234 -1.1161 24 1 2.5994 -1.3625 0.8906 25 1 2.5994 -1.3632 -0.8894 26 1 -0.8759 -4.6283 1.4673 27 1 -1.7104 -5.6134 -1.2466 28 1 -1.3933 -5.2469 -3.6377 29 1 0.7574 -2.7348 -5.0732 30 1 -0.2799 -5.3171 -5.5552 31 1 -1.6324 -4.1601 -5.5572 32 1 -1.7960 -2.4408 -7.2549 33 1 -1.2173 -1.7526 -9.5444 34 1 2.0712 -2.9446 -12.7154 35 1 0.3557 -1.4773 -12.7172 36 1 2.0402 -4.5369 -9.5405 37 1 1.4535 -5.2058 -7.2473 38 1 1.3378 -2.0527 -2.8412 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300018415401.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:05:01 Heat of formation + Delta-G solvation = 110.055348 kcal Electronic energy + Delta-G solvation = -25906.037184 eV Core-core repulsion = 21757.703066 eV Total energy + Delta-G solvation = -4148.334119 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.125 amu Computer time = 3.43 seconds Orbital eigenvalues (eV) -40.70870 -40.42741 -37.96837 -37.01965 -34.98290 -32.74214 -32.30133 -32.29816 -32.21906 -31.74751 -31.65723 -29.86726 -28.22810 -26.34777 -25.49669 -23.73431 -22.77792 -22.01202 -20.97294 -20.35215 -18.10758 -17.63434 -16.80187 -16.50076 -16.45411 -15.77066 -15.59094 -15.02331 -14.84053 -14.69110 -14.67952 -14.22695 -14.20767 -13.97379 -13.88885 -13.63295 -13.30084 -13.23933 -13.22547 -12.66751 -12.42485 -12.24595 -12.02949 -11.64406 -11.08232 -10.72084 -10.42466 -10.31495 -10.21423 -10.09819 -10.06717 -9.85875 -9.42619 -9.17184 -7.87427 -7.74260 -7.65921 -7.24919 -6.81125 -5.52462 -2.28985 -0.10052 0.13664 1.49164 2.06838 2.39692 3.06005 3.22324 3.47008 3.53550 3.73396 3.78425 3.97889 4.09389 4.24828 4.65625 4.85517 4.93886 4.96613 4.96818 5.03884 5.11878 5.22502 5.24312 5.40832 5.43420 5.51387 5.53301 5.74119 5.82404 5.98702 6.16832 6.28558 6.36995 6.40746 6.55448 6.69909 6.82961 7.14919 7.25633 7.40157 7.43747 7.57624 7.79646 8.38396 10.35861 10.74426 Molecular weight = 313.12amu Principal moments of inertia in cm(-1) A = 0.016867 B = 0.002752 C = 0.002500 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1659.645249 B =10172.990982 C =11195.442263 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.483 3.517 3 O -0.693 6.693 4 C 0.064 3.936 5 N -0.360 5.360 6 N -0.248 5.248 7 C 0.054 3.946 8 C -0.227 4.227 9 C -0.001 4.001 10 C -0.229 4.229 11 C 0.246 3.754 12 N -0.749 5.749 13 C 0.170 3.830 14 C -0.093 4.093 15 C -0.054 4.054 16 C -0.109 4.109 17 C 0.327 3.673 18 O -0.677 6.677 19 O -0.673 6.673 20 C -0.110 4.110 21 C -0.056 4.056 22 C -0.215 4.215 23 C 0.187 3.813 24 H 0.090 0.910 25 H 0.086 0.914 26 H 0.187 0.813 27 H 0.122 0.878 28 H 0.119 0.881 29 H 0.401 0.599 30 H 0.079 0.921 31 H 0.079 0.921 32 H 0.171 0.829 33 H 0.175 0.825 34 H 0.333 0.667 35 H 0.333 0.667 36 H 0.174 0.826 37 H 0.169 0.831 38 H 0.118 0.882 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.839 -18.226 -14.883 23.842 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 -0.587 6.587 2 C 0.317 3.683 3 O -0.609 6.609 4 C -0.060 4.060 5 N -0.145 5.145 6 N -0.061 5.061 7 C -0.142 4.142 8 C -0.237 4.237 9 C -0.022 4.022 10 C -0.252 4.252 11 C 0.142 3.858 12 N -0.383 5.383 13 C 0.046 3.954 14 C -0.094 4.094 15 C -0.073 4.073 16 C -0.126 4.126 17 C 0.317 3.683 18 O -0.506 6.506 19 O -0.502 6.502 20 C -0.127 4.127 21 C -0.074 4.074 22 C -0.243 4.243 23 C 0.067 3.933 24 H 0.108 0.892 25 H 0.104 0.896 26 H 0.204 0.796 27 H 0.140 0.860 28 H 0.137 0.863 29 H 0.236 0.764 30 H 0.097 0.903 31 H 0.097 0.903 32 H 0.188 0.812 33 H 0.192 0.808 34 H 0.168 0.832 35 H 0.168 0.832 36 H 0.191 0.809 37 H 0.187 0.813 38 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges -3.851 -17.613 -12.538 21.960 hybrid contribution 0.710 0.469 -3.024 3.142 sum -3.141 -17.144 -15.562 23.366 Atomic orbital electron populations 1.90681 1.17377 1.89892 1.60769 1.18419 0.86883 0.85830 0.77204 1.90693 1.74045 1.32963 1.63249 1.23228 0.91551 0.88376 1.02820 1.48080 1.37811 1.28279 1.00337 1.76473 1.11754 1.07735 1.10159 1.24801 0.99075 0.97488 0.92856 1.19731 1.07116 1.03397 0.93413 1.19957 0.94984 0.95821 0.91413 1.19990 1.06369 1.03119 0.95683 1.17191 0.93133 0.93080 0.82374 1.44420 1.51936 1.40030 1.01872 1.20137 0.97723 0.95411 0.82107 1.20514 0.95210 0.96169 0.97484 1.21300 1.00533 0.96008 0.89415 1.21725 0.96012 1.02279 0.92602 1.28689 0.94668 0.95138 0.49824 1.93488 1.58346 1.65719 1.33034 1.93490 1.56835 1.66792 1.33087 1.21699 1.02361 0.96114 0.92548 1.21256 0.96676 1.00056 0.89424 1.19151 1.09962 1.05990 0.89179 1.18340 0.93690 0.92221 0.89023 0.89172 0.89560 0.79622 0.85977 0.86326 0.76396 0.90329 0.90303 0.81217 0.80801 0.83220 0.83163 0.80865 0.81332 0.86436 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 53. 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 -0.67 -24.30 17.33 -20.23 -0.35 -24.65 16 2 C 0.48 15.90 8.13 36.01 0.29 16.20 16 3 O -0.69 -24.75 18.00 -20.23 -0.36 -25.12 16 4 C 0.06 1.64 6.93 -5.20 -0.04 1.60 16 5 N -0.36 -8.69 3.14 -59.89 -0.19 -8.88 16 6 N -0.25 -5.66 12.40 31.88 0.40 -5.27 16 7 C 0.05 0.99 12.28 -15.14 -0.19 0.81 16 8 C -0.23 -4.11 6.36 -105.16 -0.67 -4.78 16 9 C 0.00 -0.01 10.05 -39.62 -0.40 -0.41 16 10 C -0.23 -2.75 9.23 -39.76 -0.37 -3.12 16 11 C 0.25 3.28 6.64 -83.77 -0.56 2.72 16 12 N -0.75 -6.68 5.72 -59.79 -0.34 -7.02 16 13 C 0.17 0.85 5.02 -5.19 -0.03 0.82 16 14 C -0.09 -0.37 5.25 -104.53 -0.55 -0.92 16 15 C -0.05 -0.22 9.68 -39.63 -0.38 -0.61 16 16 C -0.11 -0.68 9.75 -39.25 -0.38 -1.06 16 17 C 0.33 2.85 9.80 -38.73 -0.38 2.47 16 18 O -0.68 -10.46 17.25 -57.73 -1.00 -11.46 16 19 O -0.67 -10.51 17.25 -57.73 -1.00 -11.50 16 20 C -0.11 -0.64 9.75 -39.25 -0.38 -1.02 16 21 C -0.06 -0.20 9.68 -39.63 -0.38 -0.58 16 22 C -0.21 -3.85 9.83 -39.22 -0.39 -4.24 16 23 C 0.19 3.95 6.86 -84.18 -0.58 3.37 16 24 H 0.09 2.15 8.14 -51.93 -0.42 1.73 16 25 H 0.09 1.94 8.13 -51.93 -0.42 1.52 16 26 H 0.19 2.41 8.06 -52.49 -0.42 1.99 16 27 H 0.12 1.23 8.06 -52.49 -0.42 0.81 16 28 H 0.12 1.00 6.67 -52.49 -0.35 0.65 16 29 H 0.40 3.45 8.46 -40.82 -0.35 3.10 16 30 H 0.08 0.30 7.87 -51.93 -0.41 -0.11 16 31 H 0.08 0.35 7.87 -51.93 -0.41 -0.05 16 32 H 0.17 0.41 8.06 -52.49 -0.42 -0.01 16 33 H 0.17 1.11 7.77 -52.49 -0.41 0.71 16 34 H 0.33 4.25 8.90 45.56 0.41 4.66 16 35 H 0.33 4.29 8.90 45.56 0.41 4.69 16 36 H 0.17 1.01 7.77 -52.49 -0.41 0.60 16 37 H 0.17 0.23 8.06 -52.48 -0.42 -0.19 16 38 H 0.12 2.11 8.06 -52.49 -0.42 1.69 16 LS Contribution 347.12 15.07 5.23 5.23 Total: -1.00 -48.19 347.12 -7.46 -55.65 By element: Atomic # 1 Polarization: 26.26 SS G_CDS: -4.48 Total: 21.78 kcal Atomic # 6 Polarization: 16.61 SS G_CDS: -5.37 Total: 11.24 kcal Atomic # 7 Polarization: -21.04 SS G_CDS: -0.13 Total: -21.17 kcal Atomic # 8 Polarization: -70.02 SS G_CDS: -2.71 Total: -72.73 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -48.19 -7.46 -55.65 kcal The number of atoms in the molecule is 38 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. REAL300018415401.mol2 39 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 165.705 kcal (2) G-P(sol) polarization free energy of solvation -48.192 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 117.513 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.458 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.650 kcal (6) G-S(sol) free energy of system = (1) + (5) 110.055 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.43 seconds