Wall clock time and date at job start Mon Jan 13 2020 19:23:51 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 5 5 C 1.52996 * 109.47276 * 294.99872 * 3 2 1 6 6 C 1.53003 * 109.46992 * 174.99670 * 3 2 1 7 7 H 1.08997 * 109.47184 * 304.99763 * 6 3 2 8 8 N 1.46503 * 109.46886 * 185.00321 * 6 3 2 9 9 S 1.65598 * 119.99900 * 145.00365 * 8 6 3 10 10 O 1.42099 * 106.40362 * 178.53320 * 9 8 6 11 11 O 1.42099 * 106.40542 * 311.45608 * 9 8 6 12 12 C 1.76200 * 107.21823 * 64.99666 * 9 8 6 13 13 C 1.38239 * 119.99947 * 270.27340 * 12 9 8 14 14 C 1.38236 * 119.99892 * 180.02562 * 13 12 9 15 15 C 1.38237 * 120.00146 * 359.97437 * 14 13 12 16 Xx 1.80997 * 120.00007 * 179.97438 * 15 14 13 17 16 F 9.99945 * 132.52435 * 16.19851 * 3 1 2 18 17 F 1.61001 * 89.99931 * 134.99876 * 16 15 14 19 18 F 1.60999 * 90.00284 * 315.00153 * 16 15 14 20 19 F 1.60996 * 90.00255 * 225.00022 * 16 15 14 21 20 F 1.61003 * 89.99960 * 45.00084 * 16 15 14 22 21 C 1.38233 * 120.00074 * 359.95802 * 15 14 13 23 22 C 1.38236 * 120.00315 * 89.99900 * 12 9 8 24 23 C 1.50701 * 109.46874 * 65.00255 * 6 3 2 25 24 O 1.21917 * 120.00062 * 89.99840 * 24 6 3 26 25 O 1.21921 * 120.00040 * 269.99582 * 24 6 3 27 26 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 28 27 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 29 28 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 30 29 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 31 30 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 32 31 H 1.08998 * 109.47375 * 300.00219 * 5 3 2 33 32 H 1.09000 * 109.46912 * 60.00396 * 5 3 2 34 33 H 1.09004 * 109.47120 * 180.02562 * 5 3 2 35 34 H 0.97003 * 119.99973 * 324.99745 * 8 6 3 36 35 H 1.07999 * 119.99979 * 359.97393 * 13 12 9 37 36 H 1.07999 * 119.99566 * 179.97438 * 14 13 12 38 37 H 1.07995 * 120.00114 * 180.02562 * 22 15 14 39 38 H 1.08006 * 119.99726 * 0.20718 * 23 12 9 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 1 1.6055 1.9816 0.8419 5 6 1.6354 2.1265 -1.3073 6 6 3.5649 1.4443 0.1258 7 1 3.8571 0.8800 1.0114 8 7 4.0433 2.8237 0.2460 9 16 5.3525 3.1659 1.2006 10 8 5.5828 4.5629 1.0802 11 8 5.1210 2.5208 2.4454 12 6 6.7475 2.3677 0.4784 13 6 7.0702 1.0744 0.8448 14 6 8.1649 0.4483 0.2786 15 6 8.9366 1.1154 -0.6543 16 9 11.6443 -0.4340 -2.0558 17 9 9.9223 0.8253 -2.8481 18 9 10.8185 -0.2336 0.0577 19 9 11.2449 1.6302 -1.1786 20 9 9.4958 -1.0384 -1.6117 21 6 8.6131 2.4081 -1.0218 22 6 7.5159 3.0326 -0.4587 23 6 4.1706 0.8072 -1.0983 24 8 4.4535 1.4931 -2.0657 25 8 4.3779 -0.3940 -1.1211 26 1 -0.3633 0.5139 -0.8900 27 1 -0.3633 -1.0276 0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.8934 -0.5138 0.8900 30 1 1.8934 -0.5138 -0.8900 31 1 2.0699 1.5875 -2.1491 32 1 0.5490 2.1253 -1.3968 33 1 1.9991 3.1541 -1.3075 34 1 3.5933 3.5367 -0.2338 35 1 6.4675 0.5534 1.5740 36 1 8.4172 -0.5619 0.5652 37 1 9.2158 2.9291 -1.7510 38 1 7.2631 4.0427 -0.7458 RHF calculation, no. of doubly occupied orbitals= 67 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=WATER REAL300008091959.mol2 39 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 19:23:51 Heat of formation + Delta-G solvation = 180.049545 kcal Electronic energy + Delta-G solvation = -35100.741206 eV Core-core repulsion = 29272.802319 eV Total energy + Delta-G solvation = -5827.938887 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 12.24 seconds Orbital eigenvalues (eV) -44.06096 -41.73959 -40.80641 -40.20647 -40.17988 -40.15679 -40.09772 -39.85080 -39.12301 -38.92281 -37.74640 -36.23145 -32.71938 -32.45622 -31.19239 -29.41235 -25.59497 -24.29911 -24.25190 -23.60949 -22.12608 -21.47304 -20.36555 -19.96926 -19.30974 -19.04738 -18.96931 -17.57899 -17.15632 -16.44226 -16.26774 -16.17896 -15.85574 -15.80343 -15.05277 -14.75405 -14.67074 -14.34005 -14.01510 -13.88218 -13.82361 -13.69656 -13.58953 -13.43281 -13.03846 -13.00985 -12.81292 -12.72252 -12.52396 -12.23182 -12.17513 -11.92288 -11.62476 -11.51502 -11.11037 -11.06063 -10.77835 -10.71137 -10.58143 -10.40017 -10.15530 -10.06627 -9.89664 -9.72840 -9.35274 -8.74292 -8.62538 -5.58891 -2.89062 -1.97787 -1.14678 -0.81211 -0.45879 -0.30086 0.19897 0.57257 1.65384 1.80868 1.85692 2.13676 2.48423 2.60935 3.19179 3.28792 3.37510 3.46239 3.47251 3.69220 3.93145 3.96621 4.16730 4.20402 4.32223 4.37470 4.38306 4.46088 4.46634 4.51314 4.64627 4.72651 4.87185 5.15423 5.17697 5.28489 5.32572 5.37204 5.59861 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.013866 B = 0.003807 C = 0.003376 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2018.797741 B = 7352.238408 C = 8292.023123 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.156 4.156 2 C -0.158 4.158 3 C -0.079 4.079 4 H 0.271 0.729 5 C -0.203 4.203 6 C 0.218 3.782 7 H 0.300 0.700 8 N -0.885 5.885 9 S 2.711 3.289 10 O -0.885 6.885 11 O -0.871 6.871 12 C -0.741 4.741 13 C 0.030 3.970 14 C -0.179 4.179 15 C 0.476 3.524 16 F -0.272 7.272 17 F -0.586 7.586 18 F -0.594 7.594 19 F -0.589 7.589 20 F -0.589 7.589 21 C -0.186 4.186 22 C 0.050 3.950 23 C 0.516 3.484 24 O -0.248 6.248 25 O -0.249 6.249 26 H 0.066 0.934 27 H 0.053 0.947 28 H 0.085 0.915 29 H 0.119 0.881 30 H 0.069 0.931 31 H 0.063 0.937 32 H 0.123 0.877 33 H 0.107 0.893 34 H 0.480 0.520 35 H 0.244 0.756 36 H 0.135 0.865 37 H 0.126 0.874 38 H 0.226 0.774 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -64.410 16.635 16.896 68.636 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 -0.213 4.213 2 C -0.196 4.196 3 C -0.097 4.097 4 H 0.285 0.715 5 C -0.260 4.260 6 C 0.082 3.918 7 H 0.314 0.686 8 N -0.652 5.652 9 S 2.795 3.205 10 O -0.875 6.875 11 O -0.860 6.860 12 C -0.822 4.822 13 C 0.012 3.988 14 C -0.198 4.198 15 C 0.465 3.535 16 F -0.272 7.272 17 F -0.583 7.583 18 F -0.592 7.592 19 F -0.586 7.586 20 F -0.585 7.585 21 C -0.205 4.205 22 C 0.032 3.968 23 C 0.317 3.683 24 O -0.136 6.136 25 O -0.135 6.135 26 H 0.085 0.915 27 H 0.072 0.928 28 H 0.104 0.896 29 H 0.137 0.863 30 H 0.088 0.912 31 H 0.082 0.918 32 H 0.141 0.859 33 H 0.126 0.874 34 H 0.329 0.671 35 H 0.260 0.740 36 H 0.153 0.847 37 H 0.144 0.856 38 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -63.904 16.713 17.043 68.217 hybrid contribution 3.411 -1.506 -2.497 4.487 sum -60.494 15.208 14.546 64.050 Atomic orbital electron populations 1.21846 0.92315 1.03193 1.03943 1.22218 0.98902 0.92263 1.06172 1.23684 0.76860 1.03486 1.05685 0.71517 1.22784 1.07745 1.02867 0.92601 1.29029 0.97265 0.83291 0.82244 0.68558 1.58750 1.42800 1.15137 1.48525 1.02985 0.71054 0.73741 0.72750 1.93789 1.82537 1.26934 1.84230 1.93796 1.82979 1.76286 1.32968 1.31405 1.25899 1.07720 1.17154 1.21622 0.91299 0.91820 0.94065 1.21947 0.96087 1.04345 0.97394 1.25828 0.59953 0.84317 0.83369 1.99917 1.83161 1.57686 1.86429 1.99891 1.96498 1.77818 1.84133 1.99899 1.95959 1.91924 1.71372 1.99877 1.93952 1.67644 1.97168 1.99883 1.95960 1.65213 1.97410 1.21847 1.01123 0.92412 1.05090 1.21328 0.86377 1.00198 0.88874 1.23211 0.75004 0.88019 0.82017 1.91505 1.56153 1.58832 1.07096 1.91561 1.56879 1.12994 1.52088 0.91499 0.92807 0.89578 0.86291 0.91222 0.91814 0.85904 0.87423 0.67056 0.73963 0.84711 0.85630 0.75750 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 239. 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 -0.16 2.73 9.67 71.98 0.70 3.43 16 2 C -0.16 3.21 5.03 30.60 0.15 3.36 16 3 C -0.08 2.11 2.36 -10.80 -0.03 2.08 16 4 H 0.27 -10.30 8.14 -2.38 -0.02 -10.32 16 5 C -0.20 4.68 8.32 71.98 0.60 5.28 16 6 C 0.22 -4.43 2.56 44.25 0.11 -4.32 16 7 H 0.30 -9.03 7.50 -2.39 -0.02 -9.04 16 8 N -0.89 17.65 5.11 -172.51 -0.88 16.77 16 9 S 2.71 -14.79 5.72 -56.49 -0.32 -15.12 16 10 O -0.89 -0.14 17.28 -128.00 -2.21 -2.35 16 11 O -0.87 4.91 16.63 -128.00 -2.13 2.78 16 12 C -0.74 -11.02 5.94 22.27 0.13 -10.89 16 13 C 0.03 0.68 9.52 22.27 0.21 0.89 16 14 C -0.18 -9.39 8.62 22.27 0.19 -9.19 16 15 C 0.48 34.36 4.82 22.27 0.11 34.46 16 16 F -0.27 -32.21 16.66 44.97 0.75 -31.46 16 17 F -0.59 -63.23 15.31 44.97 0.69 -62.54 16 18 F -0.59 -64.63 15.32 44.97 0.69 -63.94 16 19 F -0.59 -64.61 15.32 44.97 0.69 -63.92 16 20 F -0.59 -62.99 15.31 44.97 0.69 -62.30 16 21 C -0.19 -10.25 8.62 22.27 0.19 -10.06 16 22 C 0.05 1.34 9.52 22.27 0.21 1.55 16 23 C 0.52 -2.38 5.54 71.24 0.39 -1.99 16 24 O -0.25 -0.42 16.58 19.07 0.32 -0.11 16 25 O -0.25 -0.88 17.23 19.05 0.33 -0.55 16 26 H 0.07 -1.15 6.57 -2.39 -0.02 -1.17 16 27 H 0.05 -0.65 8.14 -2.39 -0.02 -0.67 16 28 H 0.09 -1.79 8.14 -2.39 -0.02 -1.81 16 29 H 0.12 -2.80 8.14 -2.39 -0.02 -2.82 16 30 H 0.07 -1.05 7.07 -2.39 -0.02 -1.06 16 31 H 0.06 -1.06 6.56 -2.39 -0.02 -1.08 16 32 H 0.12 -2.94 6.56 -2.39 -0.02 -2.95 16 33 H 0.11 -2.98 6.73 -2.38 -0.02 -3.00 16 34 H 0.48 -13.67 7.32 -96.74 -0.71 -14.38 16 35 H 0.24 1.00 7.62 -2.91 -0.02 0.97 16 36 H 0.14 8.19 7.40 -2.91 -0.02 8.17 16 37 H 0.13 8.11 7.40 -2.91 -0.02 8.09 16 38 H 0.23 2.85 7.62 -2.91 -0.02 2.83 16 Total: -1.00 -296.98 347.88 0.61 -296.37 By element: Atomic # 1 Polarization: -27.27 SS G_CDS: -0.97 Total: -28.24 kcal Atomic # 6 Polarization: 11.63 SS G_CDS: 2.98 Total: 14.61 kcal Atomic # 7 Polarization: 17.65 SS G_CDS: -0.88 Total: 16.77 kcal Atomic # 8 Polarization: 3.47 SS G_CDS: -3.70 Total: -0.23 kcal Atomic # 9 Polarization: -287.67 SS G_CDS: 3.50 Total: -284.17 kcal Atomic # 16 Polarization: -14.79 SS G_CDS: -0.32 Total: -15.12 kcal Total: -296.98 0.61 -296.37 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. REAL300008091959.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 476.418 kcal (2) G-P(sol) polarization free energy of solvation -296.979 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 179.439 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -296.368 kcal (6) G-S(sol) free energy of system = (1) + (5) 180.050 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.24 seconds