Wall clock time and date at job start Mon Jan 13 2020 18:42:39 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 H 1.09007 * 115.54696 * 354.41195 * 4 2 1 6 6 C 1.53004 * 117.50240 * 208.74687 * 4 2 1 7 7 C 1.52996 * 117.50624 * 140.08664 * 4 2 1 8 8 H 1.08995 * 117.51053 * 214.98314 * 7 4 2 9 9 C 1.53006 * 117.51678 * 0.02780 * 7 4 2 10 10 N 1.46501 * 109.46771 * 185.00531 * 9 7 4 11 11 S 1.65605 * 119.99974 * 165.00154 * 10 9 7 12 12 O 1.42101 * 106.40162 * 178.53982 * 11 10 9 13 13 O 1.42105 * 106.40043 * 311.45704 * 11 10 9 14 14 C 1.76190 * 107.21937 * 64.99515 * 11 10 9 15 15 C 1.38237 * 120.00284 * 270.27596 * 14 11 10 16 16 C 1.38241 * 120.00013 * 179.97438 * 15 14 11 17 17 C 1.38235 * 120.00024 * 359.97438 * 16 15 14 18 Xx 1.80999 * 119.99843 * 179.97438 * 17 16 15 19 18 F 9.71516 * 129.97230 * 355.72271 * 2 1 3 20 19 F 1.61002 * 89.99693 * 135.00168 * 18 17 16 21 20 F 1.60997 * 90.00001 * 315.00177 * 18 17 16 22 21 F 1.60997 * 90.00187 * 225.00275 * 18 17 16 23 22 F 1.61005 * 89.99706 * 45.00081 * 18 17 16 24 23 C 1.38238 * 120.00018 * 359.95891 * 17 16 15 25 24 C 1.38234 * 119.99684 * 359.85327 * 24 17 16 26 25 H 1.09000 * 117.49257 * 0.02562 * 6 4 2 27 26 H 1.08996 * 117.50350 * 145.01276 * 6 4 2 28 27 H 1.09001 * 109.47383 * 305.00078 * 9 7 4 29 28 H 1.08997 * 109.47289 * 65.00337 * 9 7 4 30 29 H 0.96998 * 120.00347 * 344.99411 * 10 9 7 31 30 H 1.08001 * 119.99875 * 359.97438 * 15 14 11 32 31 H 1.08005 * 119.99659 * 179.97438 * 16 15 14 33 32 H 1.07999 * 119.99585 * 180.02562 * 24 17 16 34 33 H 1.07998 * 119.99290 * 180.02562 * 25 24 17 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 1.3603 -2.2011 0.1061 6 6 3.3565 -1.3187 0.6589 7 6 3.2275 -1.4005 -0.8641 8 1 3.4408 -2.3593 -1.3365 9 6 3.6220 -0.1636 -1.6739 10 7 4.7685 -0.4842 -2.5277 11 16 5.1810 0.5256 -3.7737 12 8 6.3373 -0.0361 -4.3794 13 8 3.9817 0.7927 -4.4876 14 6 5.6863 2.0551 -3.0600 15 6 4.7554 3.0500 -2.8266 16 6 5.1518 4.2499 -2.2661 17 6 6.4791 4.4547 -1.9386 18 9 7.4604 7.4245 -0.5553 19 9 7.8805 5.2281 -0.1203 20 9 6.1161 6.8238 -2.2904 21 9 8.2634 6.0722 -2.2001 22 9 5.7331 5.9798 -0.2107 23 6 7.4099 3.4593 -2.1707 24 6 7.0127 2.2580 -2.7276 25 1 3.7216 -0.3839 1.0843 26 1 3.6545 -2.2239 1.1880 27 1 2.7820 0.1471 -2.2951 28 1 3.8900 0.6453 -0.9943 29 1 5.2861 -1.2879 -2.3632 30 1 3.7183 2.8899 -3.0821 31 1 4.4245 5.0273 -2.0841 32 1 8.4468 3.6192 -1.9144 33 1 7.7398 1.4803 -2.9085 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008000313.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 18:42:39 Heat of formation + Delta-G solvation = 233.565297 kcal Electronic energy + Delta-G solvation = -31164.447746 eV Core-core repulsion = 25521.678574 eV Total energy + Delta-G solvation = -5642.769172 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 21.60 seconds Orbital eigenvalues (eV) -44.13950 -41.65903 -40.62627 -40.14219 -40.11432 -40.10162 -40.04206 -40.01748 -39.01657 -38.41980 -37.04059 -35.83338 -32.52657 -32.13115 -28.40727 -26.94699 -24.06125 -23.89392 -23.08604 -22.29094 -20.80278 -19.65946 -19.41581 -19.16043 -18.93928 -18.21423 -17.39819 -16.78301 -16.40699 -16.20883 -15.84775 -15.41909 -15.22519 -14.88632 -14.63191 -14.43868 -14.32148 -13.81190 -13.66748 -13.28540 -13.21614 -12.86637 -12.72081 -12.64043 -12.61784 -12.23945 -12.14712 -12.09793 -11.29853 -11.04923 -10.98846 -10.77776 -10.65352 -10.55227 -10.49423 -10.30830 -10.07093 -9.99749 -9.78615 -9.66769 -9.29009 -8.66715 -8.55732 -5.92412 -2.82779 -1.10300 -0.80649 -0.63116 -0.47990 -0.14108 0.57210 1.37526 1.77806 2.04038 2.17737 2.31477 2.63823 2.86532 3.11904 3.35585 3.51231 3.53088 3.63495 3.71478 3.88980 4.01399 4.11039 4.22875 4.31517 4.35585 4.40694 4.45945 4.58663 4.60883 4.65801 4.70000 5.36052 5.47383 6.09212 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.011593 B = 0.003972 C = 0.003335 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2414.623166 B = 7046.947250 C = 8394.017019 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.142 6.142 2 C 0.538 3.462 3 O -0.192 6.192 4 C -0.014 4.014 5 H 0.298 0.702 6 C -0.081 4.081 7 C -0.052 4.052 8 H 0.240 0.760 9 C 0.072 3.928 10 N -1.082 6.082 11 S 2.755 3.245 12 O -0.960 6.960 13 O -0.954 6.954 14 C -0.710 4.710 15 C 0.035 3.965 16 C -0.181 4.181 17 C 0.470 3.530 18 F -0.279 7.279 19 F -0.586 7.586 20 F -0.599 7.599 21 F -0.592 7.592 22 F -0.591 7.591 23 C -0.184 4.184 24 C 0.040 3.960 25 H 0.160 0.840 26 H 0.219 0.781 27 H 0.136 0.864 28 H 0.098 0.902 29 H 0.448 0.552 30 H 0.221 0.779 31 H 0.129 0.871 32 H 0.124 0.876 33 H 0.215 0.785 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -34.922 -64.961 3.224 73.823 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 -0.044 6.044 2 C 0.347 3.653 3 O -0.093 6.093 4 C -0.032 4.032 5 H 0.313 0.687 6 C -0.117 4.117 7 C -0.072 4.072 8 H 0.256 0.744 9 C -0.053 4.053 10 N -0.850 5.850 11 S 2.835 3.165 12 O -0.950 6.950 13 O -0.943 6.943 14 C -0.788 4.788 15 C 0.017 3.983 16 C -0.200 4.200 17 C 0.459 3.541 18 F -0.279 7.279 19 F -0.583 7.583 20 F -0.595 7.595 21 F -0.589 7.589 22 F -0.589 7.589 23 C -0.203 4.203 24 C 0.022 3.978 25 H 0.177 0.823 26 H 0.236 0.764 27 H 0.153 0.847 28 H 0.117 0.883 29 H 0.290 0.710 30 H 0.238 0.762 31 H 0.147 0.853 32 H 0.142 0.858 33 H 0.232 0.768 Dipole moment (debyes) X Y Z Total from point charges -35.292 -64.407 2.330 73.480 hybrid contribution 1.217 3.759 1.543 4.242 sum -34.075 -60.648 3.873 69.673 Atomic orbital electron populations 1.91507 1.07451 1.38824 1.66588 1.22971 0.86849 0.84210 0.71250 1.91651 1.57831 0.94402 1.65377 1.29497 0.85709 0.72024 1.15993 0.68680 1.26072 0.81975 1.12229 0.91434 1.25052 0.84363 1.04444 0.93366 0.74378 1.22323 0.91065 0.96565 0.95372 1.54958 1.40935 1.38500 1.50607 1.00671 0.72739 0.70672 0.72368 1.93617 1.51375 1.76331 1.73695 1.93599 1.47072 1.84964 1.68668 1.31900 1.00500 1.25293 1.21143 1.21297 1.02285 0.85609 0.89130 1.21875 0.93313 1.01387 1.03413 1.25683 0.91393 0.54490 0.82488 1.99916 1.99952 1.28481 1.99593 1.99874 1.93403 1.71347 1.93706 1.99884 1.91991 1.78106 1.89491 1.99893 1.75209 1.87819 1.96009 1.99894 1.92805 1.82970 1.83217 1.21805 1.01593 0.92546 1.04329 1.21235 0.96429 0.91753 0.88434 0.82260 0.76433 0.84718 0.88342 0.71008 0.76240 0.85280 0.85800 0.76808 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 537. 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 -0.14 2.80 18.00 19.05 0.34 3.14 16 2 C 0.54 -13.00 7.38 71.23 0.53 -12.47 16 3 O -0.19 2.52 15.27 19.04 0.29 2.81 16 4 C -0.01 0.51 6.27 -11.54 -0.07 0.44 16 5 H 0.30 -14.72 8.14 -2.38 -0.02 -14.74 16 6 C -0.08 2.88 9.71 30.62 0.30 3.17 16 7 C -0.05 1.74 5.83 -10.77 -0.06 1.68 16 8 H 0.24 -9.95 8.14 -2.39 -0.02 -9.97 16 9 C 0.07 -1.20 4.95 86.38 0.43 -0.77 16 10 N -1.08 10.08 6.00 -187.48 -1.12 8.96 16 11 S 2.76 25.12 5.74 -56.49 -0.32 24.79 16 12 O -0.96 -14.78 17.28 -128.00 -2.21 -16.99 16 13 O -0.95 -11.52 16.76 -128.00 -2.15 -13.66 16 14 C -0.71 -18.25 5.95 22.27 0.13 -18.11 16 15 C 0.03 1.14 9.52 22.27 0.21 1.35 16 16 C -0.18 -10.77 8.62 22.27 0.19 -10.58 16 17 C 0.47 36.58 4.82 22.27 0.11 36.69 16 18 F -0.28 -33.90 16.66 44.97 0.75 -33.15 16 19 F -0.59 -64.84 15.31 44.97 0.69 -64.15 16 20 F -0.60 -67.93 15.31 44.97 0.69 -67.24 16 21 F -0.59 -67.43 15.31 44.97 0.69 -66.74 16 22 F -0.59 -64.73 15.32 44.97 0.69 -64.05 16 23 C -0.18 -11.31 8.62 22.27 0.19 -11.12 16 24 C 0.04 1.41 9.52 22.27 0.21 1.62 16 25 H 0.16 -4.66 7.84 -2.39 -0.02 -4.68 16 26 H 0.22 -9.21 8.14 -2.39 -0.02 -9.23 16 27 H 0.14 -2.47 7.62 -2.39 -0.02 -2.49 16 28 H 0.10 -1.28 6.91 -2.39 -0.02 -1.29 16 29 H 0.45 -7.70 8.65 -96.75 -0.84 -8.54 16 30 H 0.22 3.87 7.62 -2.91 -0.02 3.85 16 31 H 0.13 8.64 7.40 -2.91 -0.02 8.62 16 32 H 0.12 8.66 7.40 -2.91 -0.02 8.64 16 33 H 0.22 4.88 7.62 -2.91 -0.02 4.86 16 Total: -1.00 -318.82 323.62 -0.54 -319.36 By element: Atomic # 1 Polarization: -23.94 SS G_CDS: -1.04 Total: -24.98 kcal Atomic # 6 Polarization: -10.27 SS G_CDS: 2.16 Total: -8.11 kcal Atomic # 7 Polarization: 10.08 SS G_CDS: -1.12 Total: 8.96 kcal Atomic # 8 Polarization: -20.98 SS G_CDS: -3.72 Total: -24.70 kcal Atomic # 9 Polarization: -298.83 SS G_CDS: 3.50 Total: -295.32 kcal Atomic # 16 Polarization: 25.12 SS G_CDS: -0.32 Total: 24.79 kcal Total: -318.82 -0.54 -319.36 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. REAL300008000313.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 552.929 kcal (2) G-P(sol) polarization free energy of solvation -318.822 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 234.107 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.542 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -319.363 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.565 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.60 seconds