Wall clock time and date at job start Mon Jan 13 2020 23:13:00 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 C 1.53001 * 109.47487 * 69.99432 * 4 2 1 6 6 C 1.53000 * 109.47338 * 185.00127 * 5 4 2 7 7 C 1.53000 * 117.49753 * 116.37921 * 6 5 4 8 8 C 1.52999 * 117.49744 * 185.00343 * 6 5 4 9 9 N 1.46500 * 109.47468 * 190.00284 * 4 2 1 10 10 S 1.65597 * 120.00296 * 94.99405 * 9 4 2 11 11 O 1.42108 * 106.40190 * 178.53899 * 10 9 4 12 12 O 1.42096 * 106.40527 * 311.46224 * 10 9 4 13 13 C 1.76200 * 107.21774 * 65.00275 * 10 9 4 14 14 C 1.38231 * 119.99852 * 270.27267 * 13 10 9 15 15 C 1.38242 * 119.99602 * 179.97438 * 14 13 10 16 16 C 1.38223 * 120.00225 * 359.97438 * 15 14 13 17 Xx 1.81007 * 120.00064 * 179.97438 * 16 15 14 18 17 F 9.86204 * 102.41339 * 154.66430 * 2 1 3 19 18 F 1.61002 * 89.99911 * 134.99893 * 17 16 15 20 19 F 1.60996 * 90.00021 * 315.00352 * 17 16 15 21 20 F 1.60994 * 90.00023 * 225.00129 * 17 16 15 22 21 F 1.61003 * 89.99671 * 44.99899 * 17 16 15 23 22 C 1.38237 * 120.00265 * 359.95801 * 16 15 14 24 23 C 1.38229 * 119.99662 * 359.85601 * 23 16 15 25 24 H 1.09007 * 109.47218 * 309.99667 * 4 2 1 26 25 H 1.08998 * 109.47201 * 305.00841 * 5 4 2 27 26 H 1.09003 * 109.46446 * 65.00405 * 5 4 2 28 27 H 1.09003 * 115.55076 * 330.67315 * 6 5 4 29 28 H 1.08997 * 117.50010 * 214.98172 * 7 6 5 30 29 H 1.09001 * 117.49667 * 0.02562 * 7 6 5 31 30 H 1.08995 * 117.49916 * 359.97438 * 8 6 5 32 31 H 1.09004 * 117.49553 * 145.02545 * 8 6 5 33 32 H 0.97000 * 119.99688 * 274.99771 * 9 4 2 34 33 H 1.07999 * 120.00553 * 359.97438 * 14 13 10 35 34 H 1.08001 * 119.99254 * 179.97438 * 15 14 13 36 35 H 1.08003 * 120.00005 * 180.02562 * 23 16 15 37 36 H 1.07999 * 119.99894 * 180.02562 * 24 23 16 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 6 1.8005 -1.9998 -1.3460 6 6 2.4602 -3.3795 -1.2982 7 6 1.5548 -4.6016 -1.4646 8 6 2.4991 -4.1893 -2.5957 9 7 3.3950 -1.0466 0.2448 10 16 4.0073 -1.1405 1.7806 11 8 5.3993 -0.8748 1.6745 12 8 3.1328 -0.3857 2.6081 13 6 3.8591 -2.8178 2.2995 14 6 2.7131 -3.2428 2.9451 15 6 2.5967 -4.5590 3.3518 16 6 3.6259 -5.4500 3.1123 17 9 3.3392 -8.7051 4.1215 18 9 4.0414 -7.6639 2.2209 19 9 2.9059 -6.6823 5.0697 20 9 4.9741 -7.1256 4.2271 21 9 1.9732 -7.2204 3.0636 22 6 4.7714 -5.0253 2.4654 23 6 4.8862 -3.7102 2.0553 24 1 1.5825 -1.9463 0.7965 25 1 0.7385 -2.1122 -1.5641 26 1 2.2700 -1.3995 -2.1254 27 1 3.3104 -3.4709 -0.6222 28 1 1.8091 -5.4973 -0.8979 29 1 0.4893 -4.4226 -1.6085 30 1 2.0543 -3.7394 -3.4833 31 1 3.3746 -4.8139 -2.7732 32 1 3.9779 -0.8205 -0.4967 33 1 1.9087 -2.5468 3.1319 34 1 1.7015 -4.8909 3.8566 35 1 5.5754 -5.7216 2.2779 36 1 5.7809 -3.3785 1.5496 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=WATER REAL300007991419.mol2 37 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 23:13:00 Heat of formation + Delta-G solvation = 222.074346 kcal Electronic energy + Delta-G solvation = -34278.519479 eV Core-core repulsion = 28479.714403 eV Total energy + Delta-G solvation = -5798.805076 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 23.15 seconds Orbital eigenvalues (eV) -43.80888 -41.25232 -40.79802 -40.24341 -40.16764 -40.05506 -39.99136 -39.86019 -39.18947 -38.84135 -37.81230 -37.53385 -32.67529 -32.43855 -32.28601 -27.45932 -24.28120 -24.20060 -23.32482 -23.06369 -22.30902 -21.93441 -20.11795 -19.93151 -19.39512 -18.84875 -18.82430 -17.93111 -17.09728 -16.80116 -16.38871 -16.22297 -15.81244 -15.35970 -15.05931 -14.99097 -14.65690 -14.21392 -13.98485 -13.89413 -13.86044 -13.83834 -13.48832 -13.38243 -12.96772 -12.75448 -12.71886 -12.35264 -11.91828 -11.74852 -11.50770 -11.39279 -11.18620 -11.11717 -10.89465 -10.73757 -10.65840 -10.42673 -10.15378 -10.05007 -9.98053 -9.64320 -9.37169 -9.34776 -9.28686 -8.28448 -5.67055 -2.78864 -2.03503 -1.07552 -0.77802 -0.32280 -0.24358 0.26143 0.47310 1.60454 1.78391 1.95628 2.14080 2.40727 2.58157 2.69822 3.22543 3.22839 3.33749 3.51704 3.72954 3.77839 3.92920 3.99563 4.04284 4.23427 4.27336 4.29084 4.41689 4.50133 4.51953 4.53775 4.58189 4.91872 5.11207 5.19472 5.22762 5.31329 5.43576 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012174 B = 0.004097 C = 0.003633 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2299.387448 B = 6833.245806 C = 7704.751297 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.236 6.236 2 C 0.540 3.460 3 O -0.251 6.251 4 C 0.247 3.753 5 C -0.088 4.088 6 C -0.158 4.158 7 C -0.210 4.210 8 C -0.136 4.136 9 N -0.887 5.887 10 S 2.702 3.298 11 O -0.883 6.883 12 O -0.892 6.892 13 C -0.719 4.719 14 C 0.040 3.960 15 C -0.174 4.174 16 C 0.495 3.505 17 F -0.341 7.341 18 F -0.571 7.571 19 F -0.591 7.591 20 F -0.602 7.602 21 F -0.557 7.557 22 C -0.182 4.182 23 C 0.053 3.947 24 H 0.276 0.724 25 H 0.176 0.824 26 H 0.188 0.812 27 H 0.125 0.875 28 H 0.048 0.952 29 H 0.136 0.864 30 H 0.145 0.855 31 H 0.089 0.911 32 H 0.486 0.514 33 H 0.240 0.760 34 H 0.138 0.862 35 H 0.129 0.871 36 H 0.227 0.773 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.595 51.607 -34.949 62.789 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 -0.122 6.122 2 C 0.340 3.660 3 O -0.138 6.138 4 C 0.108 3.892 5 C -0.126 4.126 6 C -0.178 4.178 7 C -0.247 4.247 8 C -0.173 4.173 9 N -0.653 5.653 10 S 2.788 3.212 11 O -0.873 6.873 12 O -0.881 6.881 13 C -0.802 4.802 14 C 0.022 3.978 15 C -0.193 4.193 16 C 0.485 3.515 17 F -0.341 7.341 18 F -0.569 7.569 19 F -0.588 7.588 20 F -0.599 7.599 21 F -0.555 7.555 22 C -0.201 4.201 23 C 0.035 3.965 24 H 0.291 0.709 25 H 0.194 0.806 26 H 0.205 0.795 27 H 0.143 0.857 28 H 0.067 0.933 29 H 0.154 0.846 30 H 0.163 0.837 31 H 0.108 0.892 32 H 0.336 0.664 33 H 0.257 0.743 34 H 0.155 0.845 35 H 0.146 0.854 36 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -7.658 52.936 -34.295 63.537 hybrid contribution 0.243 -3.828 1.275 4.042 sum -7.416 49.108 -33.019 59.639 Atomic orbital electron populations 1.91514 1.07785 1.49394 1.63485 1.22798 0.87440 0.82343 0.73374 1.91495 1.60457 0.96696 1.65162 1.28169 0.78828 0.67463 1.14760 1.23336 1.10777 0.90292 0.88202 1.22710 1.02444 0.87917 1.04731 1.23409 0.99632 0.97932 1.03748 1.23346 1.01727 0.99734 0.92507 1.58837 1.15379 1.54962 1.36103 1.03012 0.74478 0.71468 0.72194 1.93792 1.28500 1.82119 1.82890 1.93800 1.66926 1.65664 1.61722 1.30976 1.03136 1.25134 1.20996 1.21450 0.98037 0.89103 0.89253 1.21899 1.00422 0.92586 1.04425 1.25626 0.94599 0.45822 0.85444 2.00000 1.89377 1.98094 1.46590 1.99876 1.99323 1.94336 1.63334 1.99881 1.98426 1.86633 1.73839 1.99882 1.82398 1.89346 1.88318 1.99874 1.81598 1.95412 1.78581 1.21898 0.97626 0.99003 1.01587 1.21303 0.99022 0.84582 0.91620 0.70910 0.80648 0.79478 0.85715 0.93304 0.84650 0.83722 0.89233 0.66400 0.74335 0.84470 0.85352 0.75659 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 449. 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 -0.24 3.39 18.00 19.05 0.34 3.73 16 2 C 0.54 -10.25 7.36 71.23 0.52 -9.72 16 3 O -0.25 3.70 17.36 19.04 0.33 4.03 16 4 C 0.25 -5.55 2.63 44.24 0.12 -5.43 16 5 C -0.09 2.18 5.08 30.59 0.16 2.33 16 6 C -0.16 1.58 5.61 -10.79 -0.06 1.52 16 7 C -0.21 -0.76 10.18 30.60 0.31 -0.45 16 8 C -0.14 0.54 10.25 30.60 0.31 0.85 16 9 N -0.89 18.25 4.41 -172.52 -0.76 17.49 16 10 S 2.70 -14.71 5.65 -56.49 -0.32 -15.03 16 11 O -0.88 -0.06 17.28 -128.00 -2.21 -2.28 16 12 O -0.89 2.18 17.05 -128.00 -2.18 -0.01 16 13 C -0.72 -7.75 5.82 22.27 0.13 -7.62 16 14 C 0.04 0.72 8.88 22.27 0.20 0.92 16 15 C -0.17 -8.32 8.62 22.27 0.19 -8.12 16 16 C 0.50 33.43 4.82 22.27 0.11 33.53 16 17 F -0.34 -40.39 16.66 44.97 0.75 -39.64 16 18 F -0.57 -59.47 15.31 44.97 0.69 -58.78 16 19 F -0.59 -63.26 15.31 44.97 0.69 -62.58 16 20 F -0.60 -65.32 15.31 44.97 0.69 -64.63 16 21 F -0.56 -57.09 15.31 44.97 0.69 -56.40 16 22 C -0.18 -9.15 8.62 22.27 0.19 -8.95 16 23 C 0.05 1.14 9.52 22.27 0.21 1.36 16 24 H 0.28 -7.20 7.21 -2.38 -0.02 -7.22 16 25 H 0.18 -5.00 7.88 -2.39 -0.02 -5.02 16 26 H 0.19 -6.37 8.14 -2.39 -0.02 -6.39 16 27 H 0.12 -1.14 7.69 -2.39 -0.02 -1.16 16 28 H 0.05 0.96 8.14 -2.39 -0.02 0.94 16 29 H 0.14 -0.28 8.03 -2.39 -0.02 -0.30 16 30 H 0.14 -1.65 8.14 -2.39 -0.02 -1.67 16 31 H 0.09 0.18 8.14 -2.39 -0.02 0.16 16 32 H 0.49 -14.72 8.84 -96.75 -0.85 -15.58 16 33 H 0.24 0.27 7.62 -2.91 -0.02 0.24 16 34 H 0.14 7.70 7.40 -2.91 -0.02 7.67 16 35 H 0.13 7.71 7.40 -2.91 -0.02 7.69 16 36 H 0.23 1.81 7.62 -2.91 -0.02 1.79 16 Total: -1.00 -292.70 347.29 0.00 -292.70 By element: Atomic # 1 Polarization: -17.72 SS G_CDS: -1.09 Total: -18.82 kcal Atomic # 6 Polarization: -2.17 SS G_CDS: 2.39 Total: 0.22 kcal Atomic # 7 Polarization: 18.25 SS G_CDS: -0.76 Total: 17.49 kcal Atomic # 8 Polarization: 9.20 SS G_CDS: -3.72 Total: 5.48 kcal Atomic # 9 Polarization: -285.55 SS G_CDS: 3.50 Total: -282.04 kcal Atomic # 16 Polarization: -14.71 SS G_CDS: -0.32 Total: -15.03 kcal Total: -292.70 0.00 -292.70 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. REAL300007991419.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 514.775 kcal (2) G-P(sol) polarization free energy of solvation -292.701 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 222.074 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.000 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -292.701 kcal (6) G-S(sol) free energy of system = (1) + (5) 222.074 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.15 seconds