Wall clock time and date at job start Mon Jan 13 2020 22:34:20 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09011 * 112.84773 * 279.66735 * 4 2 1 6 6 C 1.53781 * 113.61419 * 50.85939 * 4 2 1 7 7 C 1.53786 * 87.08069 * 139.98791 * 6 4 2 8 8 H 1.09001 * 113.62007 * 89.11774 * 7 6 4 9 9 N 1.46496 * 113.61098 * 219.93796 * 7 6 4 10 10 S 1.65607 * 119.99753 * 214.99486 * 9 7 6 11 11 O 1.42099 * 106.40149 * 178.53883 * 10 9 7 12 12 O 1.42097 * 106.40247 * 311.46089 * 10 9 7 13 13 C 1.76197 * 107.21706 * 65.00184 * 10 9 7 14 14 C 1.38211 * 120.00163 * 270.27360 * 13 10 9 15 15 C 1.38259 * 120.00667 * 180.02562 * 14 13 10 16 16 C 1.38220 * 119.99499 * 359.97290 * 15 14 13 17 17 C 1.38258 * 119.99970 * 359.97438 * 16 15 14 18 Xx 1.80995 * 119.99793 * 179.97438 * 17 16 15 19 18 F 9.79378 * 109.84201 * 218.31903 * 4 1 2 20 19 F 1.60997 * 90.00266 * 315.00419 * 18 17 16 21 20 F 1.61002 * 89.99926 * 135.00175 * 18 17 16 22 21 F 1.60995 * 90.00114 * 45.00288 * 18 17 16 23 22 F 1.61002 * 90.00129 * 225.00210 * 18 17 16 24 23 C 1.38214 * 120.00235 * 359.81517 * 17 16 15 25 24 C 1.53781 * 113.61876 * 148.46991 * 4 2 1 26 25 H 1.09001 * 113.61554 * 254.52912 * 6 4 2 27 26 H 1.08993 * 113.61697 * 25.43488 * 6 4 2 28 27 H 0.97002 * 120.00542 * 34.99657 * 9 7 6 29 28 H 1.08005 * 119.99625 * 359.97438 * 14 13 10 30 29 H 1.07990 * 120.00155 * 179.97438 * 15 14 13 31 30 H 1.07997 * 119.99589 * 179.97438 * 16 15 14 32 31 H 1.07994 * 120.00283 * 179.97438 * 24 17 16 33 32 H 1.09000 * 113.57353 * 334.56213 * 25 4 2 34 33 H 1.09000 * 113.70238 * 105.51689 * 25 4 2 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 1.9728 -1.3050 0.0061 5 1 2.0384 -1.7512 0.9986 6 6 1.5106 -2.2883 -1.0821 7 6 2.9940 -2.6411 -1.2826 8 1 3.3402 -3.4529 -0.6429 9 7 3.3690 -2.8239 -2.6869 10 16 4.5035 -3.9574 -3.1001 11 8 4.6171 -3.9138 -4.5159 12 8 5.6057 -3.7592 -2.2255 13 6 3.8312 -5.5370 -2.7034 14 6 4.0361 -6.0800 -1.4491 15 6 3.5090 -7.3198 -1.1379 16 6 2.7767 -8.0158 -2.0811 17 6 2.5707 -7.4721 -3.3355 18 9 0.7579 -9.1940 -5.6688 19 9 2.4136 -9.7299 -4.1990 20 9 0.8109 -7.0379 -4.9425 21 9 0.5064 -8.7340 -3.4543 22 9 2.7182 -8.0339 -5.6873 23 6 3.0940 -6.2309 -3.6451 24 6 3.3209 -1.2414 -0.7310 25 1 0.9133 -3.1153 -0.6982 26 1 1.0568 -1.8022 -1.9456 27 1 2.9528 -2.2812 -3.3748 28 1 4.6087 -5.5363 -0.7123 29 1 3.6696 -7.7442 -0.1579 30 1 2.3653 -8.9844 -1.8381 31 1 2.9335 -5.8063 -4.6250 32 1 3.3622 -0.4683 -1.4983 33 1 4.1839 -1.2251 -0.0654 RHF calculation, no. of doubly occupied orbitals= 63 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300007753042.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:34:20 Heat of formation + Delta-G solvation = 225.797323 kcal Electronic energy + Delta-G solvation = -31262.313282 eV Core-core repulsion = 25619.207266 eV Total energy + Delta-G solvation = -5643.106017 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 39.08 seconds Orbital eigenvalues (eV) -43.26502 -43.12812 -43.03034 -42.93962 -42.71595 -40.71576 -39.09346 -37.73448 -36.36617 -36.30854 -32.95631 -32.81216 -32.24183 -32.21815 -25.13254 -24.89493 -24.67905 -23.75205 -20.35748 -20.07005 -18.82034 -18.13954 -17.43143 -17.11979 -17.04142 -16.05305 -15.49047 -15.11362 -14.96939 -14.83892 -14.41243 -14.05329 -13.67788 -13.65025 -13.59727 -13.41264 -13.37741 -13.31800 -13.22125 -13.12793 -13.02619 -12.77994 -12.74964 -12.62767 -12.59028 -12.47540 -12.46243 -12.39622 -12.23599 -11.92976 -11.86944 -11.27748 -10.96669 -10.85673 -10.77835 -10.63305 -10.29392 -10.25437 -10.07213 -9.39351 -7.67902 -7.56338 -7.05616 -4.19311 -3.69125 -2.83254 -0.77927 -0.40655 -0.20149 1.84887 2.48913 2.96441 3.11952 3.20361 3.61349 3.62483 3.71951 4.15850 4.37371 4.51764 4.63351 4.74390 4.76953 4.86308 4.99289 5.06810 5.28298 5.51225 5.62885 6.19163 6.23297 6.30150 6.44471 6.55565 6.76333 6.86289 7.13412 10.51798 10.90455 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014294 B = 0.003561 C = 0.003284 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1958.427542 B = 7861.333551 C = 8524.229987 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.501 3.499 3 O -0.695 6.695 4 C -0.177 4.177 5 H 0.086 0.914 6 C -0.115 4.115 7 C 0.110 3.890 8 H 0.106 0.894 9 N -1.089 6.089 10 S 2.690 3.310 11 O -0.941 6.941 12 O -0.929 6.929 13 C -0.630 4.630 14 C -0.008 4.008 15 C -0.078 4.078 16 C -0.060 4.060 17 C 0.356 3.644 18 F -0.126 7.126 19 F -0.181 7.181 20 F -0.156 7.156 21 F -0.171 7.171 22 F -0.163 7.163 23 C -0.012 4.012 24 C -0.116 4.116 25 H 0.066 0.934 26 H 0.087 0.913 27 H 0.427 0.573 28 H 0.184 0.816 29 H 0.189 0.811 30 H 0.192 0.808 31 H 0.197 0.803 32 H 0.090 0.910 33 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.594 -19.993 -1.587 22.682 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 -0.615 6.615 2 C 0.336 3.664 3 O -0.611 6.611 4 C -0.198 4.198 5 H 0.104 0.896 6 C -0.155 4.155 7 C 0.003 3.997 8 H 0.124 0.876 9 N -0.851 5.851 10 S 2.771 3.229 11 O -0.931 6.931 12 O -0.918 6.918 13 C -0.709 4.709 14 C -0.026 4.026 15 C -0.096 4.096 16 C -0.078 4.078 17 C 0.349 3.651 18 F -0.126 7.126 19 F -0.179 7.179 20 F -0.155 7.155 21 F -0.169 7.169 22 F -0.161 7.161 23 C -0.031 4.031 24 C -0.156 4.156 25 H 0.084 0.916 26 H 0.105 0.895 27 H 0.264 0.736 28 H 0.201 0.799 29 H 0.206 0.794 30 H 0.209 0.791 31 H 0.214 0.786 32 H 0.109 0.891 33 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 11.295 -19.655 -1.798 22.741 hybrid contribution -1.417 -1.539 -0.992 2.316 sum 9.878 -21.194 -2.790 23.549 Atomic orbital electron populations 1.90636 1.17988 1.90431 1.62406 1.17984 0.86111 0.85919 0.76417 1.90634 1.74080 1.34196 1.62215 1.23549 0.96901 1.02317 0.97080 0.89603 1.23077 0.93025 0.99033 1.00352 1.22853 0.98564 0.99596 0.78641 0.87617 1.55505 1.62388 1.51192 1.16028 1.02662 0.73921 0.72467 0.73816 1.93658 1.85391 1.85647 1.28392 1.93672 1.47146 1.83582 1.67426 1.32254 1.12897 1.25456 1.00309 1.21732 0.91960 0.94524 0.94386 1.21710 0.95442 0.93685 0.98782 1.22242 0.95320 1.04104 0.86094 1.26705 0.88627 0.82071 0.67730 2.00000 1.45471 1.80163 1.86980 1.99921 1.43518 1.74846 1.99661 1.99922 1.67055 1.56124 1.92375 1.99921 1.60209 1.91280 1.65535 1.99922 1.31617 1.98965 1.85610 1.21459 0.89886 0.88664 1.03066 1.23165 0.98064 0.94313 1.00012 0.91560 0.89479 0.73583 0.79887 0.79425 0.79134 0.78580 0.89148 0.91335 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 937. 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 -23.81 17.85 -20.23 -0.36 -24.17 16 2 C 0.50 15.32 7.46 36.00 0.27 15.59 16 3 O -0.70 -23.58 17.46 -20.23 -0.35 -23.93 16 4 C -0.18 -3.79 4.22 -90.96 -0.38 -4.18 16 5 H 0.09 1.66 8.14 -51.92 -0.42 1.24 16 6 C -0.12 -1.92 7.31 -25.92 -0.19 -2.11 16 7 C 0.11 1.37 4.35 -67.02 -0.29 1.08 16 8 H 0.11 0.89 7.76 -51.93 -0.40 0.49 16 9 N -1.09 -11.16 5.79 -4.12 -0.02 -11.18 16 10 S 2.69 24.56 5.68 -107.50 -0.61 23.95 16 11 O -0.94 -10.97 17.28 -57.17 -0.99 -11.96 16 12 O -0.93 -10.16 17.05 -57.17 -0.97 -11.14 16 13 C -0.63 -4.10 5.95 -39.58 -0.24 -4.34 16 14 C -0.01 -0.03 9.24 -39.58 -0.37 -0.39 16 15 C -0.08 -0.14 10.05 -39.58 -0.40 -0.54 16 16 C -0.06 -0.28 8.62 -39.58 -0.34 -0.62 16 17 C 0.36 3.13 4.82 -39.58 -0.19 2.94 16 18 F -0.13 -2.32 16.66 2.25 0.04 -2.29 16 19 F -0.18 -2.59 15.32 2.25 0.03 -2.55 16 20 F -0.16 -2.45 15.30 2.25 0.03 -2.42 16 21 F -0.17 -2.51 15.31 2.25 0.03 -2.47 16 22 F -0.16 -2.51 15.32 2.25 0.03 -2.48 16 23 C -0.01 -0.10 8.10 -39.58 -0.32 -0.42 16 24 C -0.12 -2.03 7.13 -25.83 -0.18 -2.22 16 25 H 0.07 0.96 8.14 -51.93 -0.42 0.54 16 26 H 0.09 1.57 8.09 -51.93 -0.42 1.15 16 27 H 0.43 4.08 8.94 -34.47 -0.31 3.77 16 28 H 0.18 0.25 7.62 -52.48 -0.40 -0.15 16 29 H 0.19 -0.43 8.06 -52.49 -0.42 -0.85 16 30 H 0.19 0.61 7.40 -52.49 -0.39 0.22 16 31 H 0.20 1.61 6.96 -52.49 -0.37 1.25 16 32 H 0.09 1.75 8.01 -51.93 -0.42 1.33 16 33 H 0.07 1.09 8.14 -51.93 -0.42 0.67 16 LS Contribution 323.52 15.07 4.88 4.88 Total: -1.00 -46.01 323.52 -5.28 -51.29 By element: Atomic # 1 Polarization: 14.06 SS G_CDS: -4.39 Total: 9.67 kcal Atomic # 6 Polarization: 7.43 SS G_CDS: -2.63 Total: 4.80 kcal Atomic # 7 Polarization: -11.16 SS G_CDS: -0.02 Total: -11.18 kcal Atomic # 8 Polarization: -68.52 SS G_CDS: -2.68 Total: -71.20 kcal Atomic # 9 Polarization: -12.38 SS G_CDS: 0.18 Total: -12.20 kcal Atomic # 16 Polarization: 24.56 SS G_CDS: -0.61 Total: 23.95 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -46.01 -5.28 -51.29 kcal The number of atoms in the molecule is 33 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. REAL300007753042.mol2 34 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 277.088 kcal (2) G-P(sol) polarization free energy of solvation -46.007 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 231.081 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.284 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.291 kcal (6) G-S(sol) free energy of system = (1) + (5) 225.797 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.08 seconds