Wall clock time and date at job start Thu Jan 16 2020 19:39:05 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 H 1.09000 * 110.88642 * 2 1 4 4 C 1.54907 * 111.00129 * 236.11981 * 2 1 3 5 5 N 1.47421 * 104.83337 * 204.91618 * 4 2 1 6 6 S 1.65600 * 125.65305 * 204.16703 * 5 4 2 7 7 O 1.42094 * 106.40363 * 203.53951 * 6 5 4 8 8 O 1.42107 * 106.40140 * 336.45686 * 6 5 4 9 9 C 1.76198 * 107.22194 * 89.99459 * 6 5 4 10 10 C 1.38232 * 119.99890 * 270.27971 * 9 6 5 11 11 C 1.38246 * 119.99663 * 179.97438 * 10 9 6 12 12 C 1.38229 * 119.99827 * 359.97438 * 11 10 9 13 Xx 1.81002 * 119.99580 * 179.97438 * 12 11 10 14 13 F 9.36831 * 140.74630 * 328.25055 * 2 1 3 15 14 F 1.61000 * 89.99850 * 135.00513 * 13 12 11 16 15 F 1.61000 * 90.00331 * 315.00207 * 13 12 11 17 16 F 1.61005 * 90.00111 * 225.00276 * 13 12 11 18 17 F 1.60997 * 90.00164 * 45.00600 * 13 12 11 19 18 C 1.38232 * 120.00357 * 359.96031 * 12 11 10 20 19 C 1.38232 * 120.00031 * 359.85293 * 19 12 11 21 20 C 1.47025 * 108.70228 * 24.12909 * 5 4 2 22 21 C 1.54369 * 107.28698 * 358.90583 * 21 5 4 23 22 H 1.09004 * 110.72026 * 96.17371 * 22 21 5 24 23 C 1.50697 * 110.72076 * 219.26599 * 22 21 5 25 24 O 1.21920 * 120.00131 * 358.54829 * 24 22 21 26 25 O 1.21925 * 120.00062 * 178.54873 * 24 22 21 27 26 H 1.09001 * 109.47002 * 299.29709 * 1 2 3 28 27 H 1.08993 * 109.46955 * 59.30146 * 1 2 3 29 28 H 1.09000 * 109.47050 * 179.29975 * 1 2 3 30 29 H 1.09003 * 110.36995 * 323.74978 * 4 2 1 31 30 H 1.09000 * 110.36726 * 86.07892 * 4 2 1 32 31 H 1.07997 * 120.00244 * 359.97185 * 10 9 6 33 32 H 1.07996 * 119.99432 * 179.97438 * 11 10 9 34 33 H 1.08002 * 120.00373 * 180.02562 * 19 12 11 35 34 H 1.08001 * 119.99962 * 180.02562 * 20 19 12 36 35 H 1.08993 * 109.88465 * 118.36016 * 21 5 4 37 36 H 1.09007 * 109.88190 * 239.52551 * 21 5 4 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 1 1.9187 1.0184 0.0000 4 6 2.0852 -0.8062 -1.2006 5 7 3.4271 -1.2428 -0.7739 6 16 4.6815 -1.6322 -1.7824 7 8 5.5399 -2.4896 -1.0426 8 8 4.0982 -2.0002 -3.0248 9 6 5.5912 -0.1526 -2.0788 10 6 5.2538 0.6651 -3.1410 11 6 5.9672 1.8263 -3.3732 12 6 7.0175 2.1698 -2.5429 13 9 8.7844 5.0408 -3.1193 14 9 7.8935 4.0402 -1.2770 15 9 8.0105 3.3393 -4.4176 16 9 9.3296 2.8889 -2.6173 17 9 6.5744 4.4907 -3.0773 18 6 7.3540 1.3528 -1.4798 19 6 6.6383 0.1937 -1.2453 20 6 3.4675 -1.2745 0.6955 21 6 2.0862 -0.8075 1.2025 22 1 1.4464 -1.6624 1.4211 23 6 2.2335 0.0704 2.4185 24 8 3.3403 0.2952 2.8777 25 8 1.2457 0.5559 2.9431 26 1 -0.3633 0.5029 0.8962 27 1 -0.3633 0.5246 -0.8836 28 1 -0.3633 -1.0276 -0.0126 29 1 1.4519 -1.6699 -1.4030 30 1 2.1560 -0.1712 -2.0837 31 1 4.4329 0.3968 -3.7896 32 1 5.7038 2.4648 -4.2034 33 1 8.1744 1.6215 -0.8308 34 1 6.9009 -0.4444 -0.4145 35 1 3.6650 -2.2898 1.0391 36 1 4.2427 -0.6002 1.0596 RHF calculation, no. of doubly occupied orbitals= 66 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 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 REAL300017157807.mol2 37 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 19:39:05 Heat of formation + Delta-G solvation = 205.375136 kcal Electronic energy + Delta-G solvation = -33767.955236 eV Core-core repulsion = 27968.426028 eV Total energy + Delta-G solvation = -5799.529208 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 26.38 seconds Orbital eigenvalues (eV) -43.17182 -43.04489 -42.93559 -42.86656 -42.61420 -40.52526 -38.93546 -37.64538 -36.43426 -36.23703 -32.67364 -32.53319 -32.22033 -32.00775 -29.15262 -25.91221 -24.14927 -23.85635 -22.64826 -20.44158 -19.74717 -18.54024 -18.07831 -17.31206 -16.92185 -16.05823 -15.98695 -15.62972 -15.18140 -14.86951 -14.72697 -14.01175 -13.95620 -13.91396 -13.69155 -13.56213 -13.40602 -13.30882 -13.22481 -13.09937 -12.93810 -12.91696 -12.82944 -12.77707 -12.61876 -12.60747 -12.49168 -12.46230 -12.38148 -12.33417 -12.27270 -11.84107 -11.75259 -11.36775 -11.16948 -10.81685 -10.69731 -10.67105 -10.42368 -10.35608 -10.19256 -10.06227 -9.02254 -7.77546 -7.68449 -7.22835 -4.10544 -3.60553 -2.72708 -0.70886 -0.09838 -0.06674 1.99477 2.64399 3.12924 3.31795 3.33976 3.47332 3.91815 4.17083 4.39808 4.42004 4.68221 4.69617 4.74717 4.92562 5.00518 5.19963 5.26584 5.40584 5.52818 5.78396 5.83232 5.89817 6.08592 6.11735 6.21008 6.25909 6.50502 6.52473 6.73901 6.79779 6.93613 10.38701 10.75587 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011883 B = 0.003607 C = 0.003239 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2355.701899 B = 7760.088820 C = 8642.610206 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.136 4.136 2 C -0.080 4.080 3 H 0.079 0.921 4 C 0.122 3.878 5 N -1.002 6.002 6 S 2.708 3.292 7 O -0.934 6.934 8 O -0.941 6.941 9 C -0.675 4.675 10 C 0.035 3.965 11 C -0.132 4.132 12 C 0.421 3.579 13 F -0.132 7.132 14 F -0.156 7.156 15 F -0.178 7.178 16 F -0.173 7.173 17 F -0.167 7.167 18 C -0.128 4.128 19 C 0.043 3.957 20 C 0.128 3.872 21 C -0.158 4.158 22 H 0.080 0.920 23 C 0.503 3.497 24 O -0.693 6.693 25 O -0.689 6.689 26 H 0.076 0.924 27 H 0.047 0.953 28 H 0.051 0.949 29 H 0.076 0.924 30 H 0.070 0.930 31 H 0.192 0.808 32 H 0.193 0.807 33 H 0.195 0.805 34 H 0.196 0.804 35 H 0.068 0.932 36 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.077 -4.671 -14.928 16.164 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 -0.194 4.194 2 C -0.100 4.100 3 H 0.098 0.902 4 C -0.002 4.002 5 N -0.843 5.843 6 S 2.792 3.208 7 O -0.924 6.924 8 O -0.931 6.931 9 C -0.755 4.755 10 C 0.017 3.983 11 C -0.149 4.149 12 C 0.415 3.585 13 F -0.132 7.132 14 F -0.154 7.154 15 F -0.176 7.176 16 F -0.171 7.171 17 F -0.165 7.165 18 C -0.146 4.146 19 C 0.025 3.975 20 C 0.005 3.995 21 C -0.181 4.181 22 H 0.098 0.902 23 C 0.337 3.663 24 O -0.610 6.610 25 O -0.604 6.604 26 H 0.095 0.905 27 H 0.066 0.934 28 H 0.070 0.930 29 H 0.094 0.906 30 H 0.089 0.911 31 H 0.209 0.791 32 H 0.210 0.790 33 H 0.212 0.788 34 H 0.213 0.787 35 H 0.086 0.914 36 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 4.410 -5.258 -14.994 16.489 hybrid contribution 0.988 1.896 -0.506 2.197 sum 5.398 -3.362 -15.500 16.754 Atomic orbital electron populations 1.21665 0.93790 1.01637 1.02335 1.22091 0.96299 0.98983 0.92657 0.90246 1.22278 0.81733 0.98553 0.97673 1.58587 1.23518 1.83333 1.18816 1.01977 0.72469 0.73244 0.73062 1.93630 1.66198 1.60637 1.71981 1.93615 1.76808 1.80175 1.42543 1.32306 1.12707 1.26204 1.04283 1.21254 0.96160 0.86612 0.94322 1.22042 0.92162 0.97955 1.02789 1.27172 0.81914 0.53100 0.96325 2.00000 1.66695 1.76556 1.69935 1.99924 1.76069 1.93754 1.45642 1.99920 1.92219 1.70401 1.55042 1.99921 1.64369 1.59660 1.93170 1.99922 1.39914 1.87530 1.89180 1.22113 1.04523 0.91025 0.96953 1.21357 0.88794 0.90361 0.96983 1.21953 1.01288 1.01723 0.74583 1.23569 0.93864 1.00791 0.99861 0.90196 1.17917 0.86362 0.79730 0.82283 1.90623 1.31860 1.69436 1.69036 1.90651 1.44539 1.59759 1.65472 0.90490 0.93352 0.92960 0.90584 0.91120 0.79075 0.78984 0.78809 0.78694 0.91369 0.89293 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 549. 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 -0.14 -2.06 9.29 37.16 0.35 -1.71 16 2 C -0.08 -1.33 3.07 -88.47 -0.27 -1.60 16 3 H 0.08 1.41 8.05 -51.93 -0.42 0.99 16 4 C 0.12 1.51 6.45 -2.53 -0.02 1.49 16 5 N -1.00 -13.17 3.70 -111.40 -0.41 -13.59 16 6 S 2.71 29.61 5.93 -107.50 -0.64 28.97 16 7 O -0.93 -12.31 16.86 -57.17 -0.96 -13.27 16 8 O -0.94 -11.02 16.88 -57.17 -0.96 -11.98 16 9 C -0.68 -5.67 5.97 -39.58 -0.24 -5.90 16 10 C 0.03 0.23 9.52 -39.58 -0.38 -0.15 16 11 C -0.13 -1.00 8.62 -39.58 -0.34 -1.34 16 12 C 0.42 4.40 4.82 -39.59 -0.19 4.20 16 13 F -0.13 -2.55 16.66 2.25 0.04 -2.51 16 14 F -0.16 -2.60 15.31 2.25 0.03 -2.57 16 15 F -0.18 -2.75 15.31 2.25 0.03 -2.72 16 16 F -0.17 -2.73 15.31 2.25 0.03 -2.70 16 17 F -0.17 -2.71 15.31 2.25 0.03 -2.67 16 18 C -0.13 -1.10 8.62 -39.59 -0.34 -1.44 16 19 C 0.04 0.34 9.52 -39.58 -0.38 -0.03 16 20 C 0.13 2.21 6.41 -3.04 -0.02 2.19 16 21 C -0.16 -3.26 2.88 -89.92 -0.26 -3.52 16 22 H 0.08 1.57 8.04 -51.93 -0.42 1.16 16 23 C 0.50 14.40 7.38 36.00 0.27 14.66 16 24 O -0.69 -21.74 16.32 -20.23 -0.33 -22.07 16 25 O -0.69 -22.13 17.50 -20.23 -0.35 -22.48 16 26 H 0.08 1.41 7.65 -51.93 -0.40 1.02 16 27 H 0.05 0.58 8.14 -51.93 -0.42 0.16 16 28 H 0.05 0.71 8.13 -51.93 -0.42 0.28 16 29 H 0.08 0.85 8.03 -51.93 -0.42 0.43 16 30 H 0.07 0.64 8.14 -51.93 -0.42 0.21 16 31 H 0.19 0.68 7.62 -52.49 -0.40 0.28 16 32 H 0.19 1.13 7.40 -52.49 -0.39 0.74 16 33 H 0.19 1.41 7.40 -52.49 -0.39 1.03 16 34 H 0.20 1.20 7.62 -52.49 -0.40 0.80 16 35 H 0.07 1.11 8.14 -51.93 -0.42 0.69 16 36 H 0.09 1.66 6.82 -51.92 -0.35 1.30 16 LS Contribution 338.84 15.07 5.11 5.11 Total: -1.00 -41.07 338.84 -5.47 -46.54 By element: Atomic # 1 Polarization: 14.35 SS G_CDS: -5.27 Total: 9.08 kcal Atomic # 6 Polarization: 8.68 SS G_CDS: -1.82 Total: 6.86 kcal Atomic # 7 Polarization: -13.17 SS G_CDS: -0.41 Total: -13.59 kcal Atomic # 8 Polarization: -67.19 SS G_CDS: -2.61 Total: -69.81 kcal Atomic # 9 Polarization: -13.35 SS G_CDS: 0.18 Total: -13.17 kcal Atomic # 16 Polarization: 29.61 SS G_CDS: -0.64 Total: 28.97 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -41.07 -5.47 -46.54 kcal The number of atoms in the molecule is 36 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. REAL300017157807.mol2 37 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 251.914 kcal (2) G-P(sol) polarization free energy of solvation -41.068 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 210.847 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.472 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.539 kcal (6) G-S(sol) free energy of system = (1) + (5) 205.375 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.39 seconds