Wall clock time and date at job start Wed Jan 15 2020 12:48:55 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.53003 * 109.46992 * 174.99670 * 3 2 1 5 5 N 1.46503 * 109.46886 * 185.00321 * 4 3 2 6 6 S 1.65603 * 119.99834 * 165.00522 * 5 4 3 7 7 O 1.42101 * 106.39993 * 178.53718 * 6 5 4 8 8 O 1.42103 * 106.40058 * 311.45820 * 6 5 4 9 9 C 1.76201 * 107.21952 * 64.99416 * 6 5 4 10 10 C 1.38237 * 120.00157 * 270.27518 * 9 6 5 11 11 C 1.38235 * 120.00033 * 180.02562 * 10 9 6 12 12 C 1.38229 * 120.00037 * 359.97438 * 11 10 9 13 Xx 1.80998 * 120.00298 * 179.97438 * 12 11 10 14 13 F 9.79240 * 129.28888 * 38.64113 * 3 1 2 15 14 F 1.60993 * 90.00207 * 134.99944 * 13 12 11 16 15 F 1.61001 * 89.99644 * 315.00083 * 13 12 11 17 16 F 1.60999 * 90.00077 * 225.00048 * 13 12 11 18 17 F 1.61003 * 89.99775 * 44.99755 * 13 12 11 19 18 C 1.38244 * 120.00125 * 359.95750 * 12 11 10 20 19 C 1.38227 * 119.99788 * 359.85809 * 19 12 11 21 20 C 1.50692 * 109.47279 * 294.99874 * 3 2 1 22 21 O 1.21921 * 120.00016 * 0.02562 * 21 3 2 23 22 O 1.21928 * 120.00051 * 179.97438 * 21 3 2 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 30 29 H 1.08997 * 109.47184 * 304.99763 * 4 3 2 31 30 H 1.08995 * 109.46803 * 65.00275 * 4 3 2 32 31 H 0.96996 * 119.99844 * 344.99645 * 5 4 3 33 32 H 1.08000 * 119.99869 * 359.97399 * 10 9 6 34 33 H 1.07995 * 119.99754 * 179.97438 * 11 10 9 35 34 H 1.07999 * 120.00065 * 180.02562 * 19 12 11 36 35 H 1.08005 * 120.00223 * 180.02562 * 20 19 12 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 3.5649 1.4443 0.1258 5 7 4.0433 2.8237 0.2460 6 16 5.5877 3.1224 0.7637 7 8 5.7533 4.5335 0.7393 8 8 5.7777 2.3376 1.9330 9 6 6.6814 2.4718 -0.4551 10 6 7.1176 1.1632 -0.3645 11 6 7.9760 0.6531 -1.3204 12 6 8.3979 1.4513 -2.3671 13 9 10.5208 0.1889 -4.7326 14 9 8.6232 1.4441 -4.7790 15 9 10.4216 0.1231 -2.4576 16 9 10.4072 2.1264 -3.5397 17 9 8.6376 -0.5592 -3.6969 18 6 7.9606 2.7596 -2.4585 19 6 7.0992 3.2685 -1.5047 20 6 1.6415 2.1162 -1.2876 21 8 1.0077 1.5000 -2.1273 22 8 1.9519 3.2779 -1.4893 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.6055 1.9816 0.8419 29 1 3.8571 0.8800 1.0114 30 1 4.0030 0.9835 -0.7595 31 1 3.4555 3.5621 0.0221 32 1 6.7883 0.5397 0.4535 33 1 8.3171 -0.3691 -1.2494 34 1 8.2898 3.3831 -3.2765 35 1 6.7571 4.2905 -1.5763 RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300010903542.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:48:55 Heat of formation + Delta-G solvation = 192.902953 kcal Electronic energy + Delta-G solvation = -31888.130415 eV Core-core repulsion = 26216.286513 eV Total energy + Delta-G solvation = -5671.843902 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 10.95 seconds Orbital eigenvalues (eV) -43.47540 -43.43455 -42.84934 -42.56036 -42.53066 -40.36350 -38.13532 -37.41774 -36.04516 -35.01855 -33.33479 -32.38799 -32.05841 -31.89809 -27.98972 -24.02480 -23.68722 -23.11961 -21.48582 -19.85906 -18.48933 -17.89842 -17.22391 -16.78113 -15.94791 -15.86992 -15.53110 -15.13859 -14.76911 -14.54735 -14.50600 -14.25292 -13.87719 -13.77362 -13.56852 -13.35980 -13.27016 -13.23633 -13.07116 -12.96451 -12.71001 -12.57000 -12.42224 -12.37116 -12.34204 -12.31147 -12.21804 -12.14422 -12.10576 -12.08440 -11.62493 -11.44876 -11.38357 -11.06891 -10.53638 -10.43766 -10.28114 -10.18908 -10.08620 -9.98222 -9.30244 -7.77042 -7.64425 -7.13966 -4.13067 -3.77610 -2.50827 -0.52507 0.04181 0.19275 2.15889 2.89470 3.30871 3.49464 3.52411 3.67050 4.06265 4.47240 4.50813 4.56551 4.84730 4.87405 5.05887 5.12727 5.34071 5.39764 5.61268 5.65968 5.89360 5.97004 6.05607 6.30831 6.46153 6.61373 6.67522 6.81634 7.04523 7.26155 7.40679 10.39967 10.76151 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.012724 B = 0.003640 C = 0.003258 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2200.071601 B = 7691.417932 C = 8592.260073 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C -0.091 4.091 3 C -0.170 4.170 4 C 0.138 3.862 5 N -1.087 6.087 6 S 2.693 3.307 7 O -0.947 6.947 8 O -0.948 6.948 9 C -0.671 4.671 10 C 0.031 3.969 11 C -0.131 4.131 12 C 0.409 3.591 13 F -0.011 7.011 14 F -0.224 7.224 15 F -0.235 7.235 16 F -0.125 7.125 17 F -0.173 7.173 18 C -0.130 4.130 19 C 0.040 3.960 20 C 0.498 3.502 21 O -0.683 6.683 22 O -0.696 6.696 23 H 0.085 0.915 24 H 0.038 0.962 25 H 0.037 0.963 26 H 0.042 0.958 27 H 0.062 0.938 28 H 0.074 0.926 29 H 0.071 0.929 30 H 0.057 0.943 31 H 0.439 0.561 32 H 0.190 0.810 33 H 0.188 0.812 34 H 0.187 0.813 35 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.197 -1.476 6.179 13.752 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 C -0.209 4.209 2 C -0.130 4.130 3 C -0.192 4.192 4 C 0.011 3.989 5 N -0.858 5.858 6 S 2.776 3.224 7 O -0.937 6.937 8 O -0.937 6.937 9 C -0.751 4.751 10 C 0.012 3.988 11 C -0.149 4.149 12 C 0.401 3.599 13 F -0.011 7.011 14 F -0.221 7.221 15 F -0.231 7.231 16 F -0.124 7.124 17 F -0.172 7.172 18 C -0.148 4.148 19 C 0.022 3.978 20 C 0.333 3.667 21 O -0.598 6.598 22 O -0.613 6.613 23 H 0.104 0.896 24 H 0.057 0.943 25 H 0.056 0.944 26 H 0.060 0.940 27 H 0.081 0.919 28 H 0.093 0.907 29 H 0.089 0.911 30 H 0.075 0.925 31 H 0.284 0.716 32 H 0.207 0.793 33 H 0.205 0.795 34 H 0.204 0.796 35 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 12.460 -1.032 6.586 14.131 hybrid contribution 0.973 -0.828 -1.514 1.981 sum 13.433 -1.860 5.072 14.479 Atomic orbital electron populations 1.21834 0.95895 1.00230 1.02925 1.21116 0.96642 0.95206 0.99996 1.22629 0.92847 0.98380 1.05352 1.21150 0.97136 0.80466 1.00125 1.55450 1.28633 1.16479 1.85207 1.02314 0.72839 0.73526 0.73748 1.93620 1.85607 1.28014 1.86477 1.93613 1.85731 1.71881 1.42519 1.32194 1.19350 1.04548 1.18997 1.21285 0.89501 0.93114 0.94876 1.21941 0.98078 1.04496 0.90398 1.27141 0.78204 0.86805 0.67715 1.99966 1.30636 1.97942 1.72560 1.99927 1.51489 1.97918 1.72757 1.99927 1.96922 1.43295 1.83003 1.99955 1.71313 1.85043 1.56090 1.99917 1.43412 1.95183 1.78661 1.22015 0.97967 0.91733 1.03059 1.21301 0.88690 1.00845 0.87002 1.18069 0.79134 0.85215 0.84236 1.90607 1.49540 1.70627 1.48999 1.90543 1.65891 1.22199 1.82645 0.89612 0.94282 0.94432 0.93961 0.91920 0.90738 0.91099 0.92513 0.71648 0.79257 0.79509 0.79606 0.78967 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 237. 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 C -0.15 -2.84 9.65 37.16 0.36 -2.49 16 2 C -0.09 -1.69 5.05 -26.73 -0.13 -1.82 16 3 C -0.17 -3.50 2.43 -91.78 -0.22 -3.72 16 4 C 0.14 2.23 5.60 -4.04 -0.02 2.21 16 5 N -1.09 -16.96 5.77 -10.61 -0.06 -17.03 16 6 S 2.69 33.22 5.74 -107.50 -0.62 32.61 16 7 O -0.95 -13.52 17.28 -57.17 -0.99 -14.51 16 8 O -0.95 -12.64 16.76 -57.17 -0.96 -13.60 16 9 C -0.67 -6.52 5.95 -39.58 -0.24 -6.75 16 10 C 0.03 0.25 9.52 -39.58 -0.38 -0.13 16 11 C -0.13 -1.16 8.62 -39.59 -0.34 -1.51 16 12 C 0.41 4.59 4.82 -39.58 -0.19 4.40 16 13 F -0.01 -0.19 16.66 2.25 0.04 -0.16 16 14 F -0.22 -3.76 15.31 2.25 0.03 -3.72 16 15 F -0.23 -3.68 15.32 2.25 0.03 -3.65 16 16 F -0.12 -1.86 15.32 2.25 0.03 -1.82 16 17 F -0.17 -2.85 15.31 2.25 0.03 -2.82 16 18 C -0.13 -1.20 8.62 -39.58 -0.34 -1.54 16 19 C 0.04 0.35 9.52 -39.58 -0.38 -0.03 16 20 C 0.50 13.82 7.10 36.00 0.26 14.07 16 21 O -0.68 -21.19 14.86 -20.23 -0.30 -21.49 16 22 O -0.70 -20.75 15.78 -20.23 -0.32 -21.07 16 23 H 0.09 1.95 5.94 -51.93 -0.31 1.64 16 24 H 0.04 0.62 8.14 -51.93 -0.42 0.20 16 25 H 0.04 0.64 8.14 -51.93 -0.42 0.21 16 26 H 0.04 0.63 8.14 -51.93 -0.42 0.21 16 27 H 0.06 1.22 7.95 -51.93 -0.41 0.80 16 28 H 0.07 1.49 8.14 -51.93 -0.42 1.06 16 29 H 0.07 0.91 7.75 -51.93 -0.40 0.51 16 30 H 0.06 0.87 8.14 -51.93 -0.42 0.45 16 31 H 0.44 7.94 6.66 -34.47 -0.23 7.71 16 32 H 0.19 1.01 7.62 -52.49 -0.40 0.61 16 33 H 0.19 1.38 7.40 -52.49 -0.39 0.99 16 34 H 0.19 1.43 7.40 -52.49 -0.39 1.04 16 35 H 0.19 1.29 7.62 -52.48 -0.40 0.89 16 LS Contribution 330.03 15.07 4.97 4.97 Total: -1.00 -38.47 330.03 -4.77 -43.24 By element: Atomic # 1 Polarization: 21.38 SS G_CDS: -5.04 Total: 16.34 kcal Atomic # 6 Polarization: 4.33 SS G_CDS: -1.63 Total: 2.71 kcal Atomic # 7 Polarization: -16.96 SS G_CDS: -0.06 Total: -17.03 kcal Atomic # 8 Polarization: -68.11 SS G_CDS: -2.57 Total: -70.67 kcal Atomic # 9 Polarization: -12.34 SS G_CDS: 0.18 Total: -12.16 kcal Atomic # 16 Polarization: 33.22 SS G_CDS: -0.62 Total: 32.61 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -38.47 -4.77 -43.24 kcal The number of atoms in the molecule is 35 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. REAL300010903542.mol2 36 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 236.142 kcal (2) G-P(sol) polarization free energy of solvation -38.471 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.671 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.768 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.239 kcal (6) G-S(sol) free energy of system = (1) + (5) 192.903 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.95 seconds