Wall clock time and date at job start Wed Jan 15 2020 11:24:01 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 N 1.46508 * 1 3 3 C 1.34774 * 119.99602 * 2 1 4 4 O 1.21602 * 119.99703 * 185.18100 * 3 2 1 5 5 C 1.47512 * 120.00176 * 5.17485 * 3 2 1 6 6 N 1.31174 * 122.58014 * 355.16895 * 5 3 2 7 7 S 1.56198 * 108.93549 * 179.97438 * 6 5 3 8 8 N 1.69342 * 97.40033 * 0.02562 * 7 6 5 9 9 C 1.30931 * 106.29754 * 359.74917 * 8 7 6 10 10 O 1.35786 * 123.73669 * 179.97438 * 9 8 7 11 11 C 1.46501 * 120.00161 * 179.97438 * 2 1 3 12 12 C 1.53784 * 113.61125 * 20.64792 * 11 2 1 13 13 C 1.53778 * 87.08072 * 89.11443 * 12 11 2 14 14 N 1.46498 * 113.61367 * 270.88003 * 13 12 11 15 15 C 1.34775 * 120.00174 * 209.17968 * 14 13 12 16 16 O 1.21286 * 120.00059 * 0.02562 * 15 14 13 17 17 C 1.50698 * 120.00239 * 180.02562 * 15 14 13 18 Xx 1.81000 * 109.47276 * 179.97438 * 17 15 14 19 18 F 8.18139 * 81.26972 * 264.59817 * 2 1 3 20 19 F 1.60998 * 89.99843 * 45.00247 * 18 17 15 21 20 F 1.61001 * 90.00369 * 224.99981 * 18 17 15 22 21 F 1.61006 * 90.00149 * 135.00050 * 18 17 15 23 22 F 1.60998 * 90.00063 * 314.99948 * 18 17 15 24 23 C 1.53780 * 87.08392 * 25.43021 * 13 12 11 25 24 H 1.08993 * 109.46831 * 56.17557 * 1 2 3 26 25 H 1.09004 * 109.46386 * 176.17073 * 1 2 3 27 26 H 1.08997 * 109.47269 * 296.17025 * 1 2 3 28 27 H 1.08995 * 112.84812 * 249.34242 * 11 2 1 29 28 H 1.08997 * 113.61077 * 203.66262 * 12 11 2 30 29 H 1.08998 * 113.61948 * 334.56490 * 12 11 2 31 30 H 1.08997 * 113.61492 * 140.06148 * 13 12 11 32 31 H 0.97005 * 120.00416 * 29.18666 * 14 13 12 33 32 H 1.08998 * 109.47643 * 300.00161 * 17 15 14 34 33 H 1.09005 * 109.46871 * 60.00409 * 17 15 14 35 34 H 1.08996 * 113.61812 * 220.02334 * 24 13 12 36 35 H 1.08997 * 113.61569 * 89.11702 * 24 13 12 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 7 1.4651 0.0000 0.0000 3 6 2.1389 1.1672 0.0000 4 8 3.3512 1.1694 -0.0951 5 6 1.4058 2.4421 0.1152 6 7 0.0956 2.5049 0.1274 7 16 -0.3390 3.9992 0.2609 8 7 1.2133 4.6741 0.3117 9 6 2.0523 3.6728 0.2247 10 8 3.4024 3.8175 0.2313 11 6 2.1976 -1.2687 0.0006 12 6 1.3637 -2.4617 -0.4958 13 6 1.8565 -2.1164 -1.9109 14 7 0.9987 -1.1592 -2.6138 15 6 0.9148 -1.1905 -3.9586 16 8 1.5492 -2.0113 -4.5869 17 6 0.0328 -0.2055 -4.6817 18 9 0.2233 -0.7613 -8.0507 19 9 -0.0082 -2.0838 -6.2109 20 9 0.2769 1.0832 -6.7185 21 9 -1.4668 -0.3741 -6.5767 22 9 1.7355 -0.6265 -6.3526 23 6 3.0812 -1.4704 -1.2418 24 1 -0.3633 0.5720 -0.8537 25 1 -0.3632 -1.0255 -0.0686 26 1 -0.3633 0.4532 0.9223 27 1 2.7161 -1.4576 0.9405 28 1 1.7206 -3.4252 -0.1321 29 1 0.2900 -2.3293 -0.3630 30 1 2.0980 -2.9912 -2.5147 31 1 0.4910 -0.5028 -2.1114 32 1 -0.9982 -0.3297 -4.3507 33 1 0.3652 0.8092 -4.4621 34 1 3.3939 -0.5377 -1.7112 35 1 3.9076 -2.1629 -1.0822 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 REAL300031224088.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:24:01 Heat of formation + Delta-G solvation = 303.540954 kcal Electronic energy + Delta-G solvation = -34503.742067 eV Core-core repulsion = 28675.336489 eV Total energy + Delta-G solvation = -5828.405579 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 21.57 seconds Orbital eigenvalues (eV) -43.96251 -42.15358 -41.17311 -40.64316 -40.11839 -40.00584 -39.66024 -39.54040 -39.10276 -38.39988 -36.25925 -35.24757 -34.37839 -30.18704 -29.83103 -28.66649 -26.56387 -25.99803 -24.14802 -22.45580 -22.05684 -21.87834 -20.35667 -19.08412 -18.83849 -18.45345 -18.30189 -17.71780 -17.08444 -16.88131 -16.47392 -16.00454 -15.80003 -15.78179 -14.97158 -14.88997 -14.37640 -14.17611 -14.04793 -13.73391 -13.52862 -13.43435 -13.32061 -13.03193 -12.74507 -12.57380 -12.12638 -11.79656 -11.71766 -11.64038 -11.47843 -11.21624 -10.95795 -10.50067 -10.39796 -10.29178 -10.25066 -10.09189 -9.93848 -9.89097 -9.76905 -9.52514 -9.27369 -8.95358 -8.37474 -8.22576 -5.34807 -2.51805 -2.25468 -1.61678 -1.36016 -0.64307 -0.62053 0.30340 0.86756 0.94810 1.58710 1.76996 1.97394 2.16619 3.11693 3.22114 3.31359 3.38724 3.47333 3.78211 3.80288 3.87668 4.00730 4.02527 4.39888 4.50745 4.65034 4.74729 4.77234 4.80482 4.96635 5.02832 5.11212 5.43801 5.55252 6.11623 6.38892 7.33774 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.010676 B = 0.003857 C = 0.003272 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2622.061476 B = 7257.598943 C = 8556.607388 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.018 3.982 2 N -0.528 5.528 3 C 0.536 3.464 4 O -0.494 6.494 5 C 0.286 3.714 6 N -0.612 5.612 7 S 1.458 4.542 8 N -0.507 5.507 9 C 0.367 3.633 10 O -0.178 6.178 11 C 0.131 3.869 12 C -0.116 4.116 13 C 0.085 3.915 14 N -0.694 5.694 15 C 0.467 3.533 16 O -0.490 6.490 17 C 0.399 3.601 18 F -0.322 7.322 19 F -0.508 7.508 20 F -0.653 7.653 21 F -0.641 7.641 22 F -0.532 7.532 23 C -0.163 4.163 24 H 0.092 0.908 25 H 0.119 0.881 26 H 0.142 0.858 27 H 0.150 0.850 28 H 0.148 0.852 29 H 0.120 0.880 30 H 0.068 0.932 31 H 0.407 0.593 32 H 0.142 0.858 33 H 0.131 0.869 34 H 0.053 0.947 35 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.011 22.494 65.497 69.368 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 -0.122 4.122 2 N -0.262 5.262 3 C 0.315 3.685 4 O -0.366 6.366 5 C 0.101 3.899 6 N -0.450 5.450 7 S 1.468 4.532 8 N -0.388 5.388 9 C 0.141 3.859 10 O -0.059 6.059 11 C 0.029 3.971 12 C -0.154 4.154 13 C -0.020 4.020 14 N -0.356 5.356 15 C 0.250 3.750 16 O -0.358 6.358 17 C 0.349 3.651 18 F -0.322 7.322 19 F -0.507 7.507 20 F -0.651 7.651 21 F -0.639 7.639 22 F -0.528 7.528 23 C -0.203 4.203 24 H 0.110 0.890 25 H 0.137 0.863 26 H 0.160 0.840 27 H 0.167 0.833 28 H 0.166 0.834 29 H 0.138 0.862 30 H 0.086 0.914 31 H 0.246 0.754 32 H 0.160 0.840 33 H 0.149 0.851 34 H 0.072 0.928 35 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges -3.597 22.629 65.000 68.921 hybrid contribution 1.650 -0.592 -2.062 2.707 sum -1.947 22.037 62.939 66.713 Atomic orbital electron populations 1.23304 0.74698 1.07845 1.06402 1.48147 1.10254 1.04678 1.63136 1.17178 0.86660 0.82229 0.82398 1.91167 1.12953 1.84563 1.47941 1.25195 0.89559 0.99908 0.75261 1.73595 1.13939 1.34141 1.23324 1.83338 1.00736 0.77635 0.91508 1.77579 1.10287 1.30163 1.20821 1.21770 0.92142 0.86369 0.85633 1.94212 1.08710 1.92411 1.10542 1.22474 0.93585 0.81228 0.99841 1.23873 1.02910 0.99334 0.89242 1.22369 0.92517 0.92372 0.94709 1.45253 1.49970 1.38387 1.01969 1.20809 0.83864 0.86300 0.83981 1.90891 1.41714 1.36517 1.66658 1.27300 1.00734 0.97402 0.39655 1.99929 1.80350 1.99091 1.52824 1.99878 1.86475 1.75483 1.88820 1.99897 1.94430 1.75922 1.94832 1.99877 1.75635 1.99417 1.88960 1.99871 1.56436 1.99720 1.96778 1.23904 0.98023 1.01975 0.96381 0.88992 0.86311 0.84001 0.83309 0.83422 0.86238 0.91390 0.75351 0.83994 0.85114 0.92765 0.86014 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 469. 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 0.02 -0.17 7.06 127.77 0.90 0.73 16 2 N -0.53 0.80 2.41 -823.40 -1.98 -1.18 16 3 C 0.54 0.11 7.41 86.69 0.64 0.75 16 4 O -0.49 -5.25 14.35 13.34 0.19 -5.06 16 5 C 0.29 -3.18 6.57 41.98 0.28 -2.90 16 6 N -0.61 12.80 7.48 -77.89 -0.58 12.22 16 7 S 1.46 -44.07 24.20 -56.49 -1.37 -45.43 16 8 N -0.51 8.84 12.18 -177.21 -2.16 6.68 16 9 C 0.37 -3.37 8.18 85.12 0.70 -2.67 16 10 O -0.18 -0.50 17.65 -73.78 -1.30 -1.80 16 11 C 0.13 0.39 4.20 45.52 0.19 0.58 16 12 C -0.12 -0.58 7.21 31.12 0.22 -0.36 16 13 C 0.08 2.02 4.38 45.52 0.20 2.22 16 14 N -0.69 -21.37 5.16 -440.05 -2.27 -23.65 16 15 C 0.47 26.96 7.15 87.66 0.63 27.59 16 16 O -0.49 -37.11 12.02 -3.05 -0.04 -37.15 16 17 C 0.40 26.90 5.47 71.24 0.39 27.29 16 18 F -0.32 -39.00 16.66 44.97 0.75 -38.25 16 19 F -0.51 -54.84 13.71 44.97 0.62 -54.22 16 20 F -0.65 -70.94 15.87 44.97 0.71 -70.23 16 21 F -0.64 -69.67 15.87 44.97 0.71 -68.96 16 22 F -0.53 -57.72 13.71 44.97 0.62 -57.10 16 23 C -0.16 -2.79 7.15 31.12 0.22 -2.57 16 24 H 0.09 -0.91 6.16 -2.39 -0.01 -0.92 16 25 H 0.12 -1.08 5.01 -2.38 -0.01 -1.09 16 26 H 0.14 -2.82 7.23 -2.39 -0.02 -2.84 16 27 H 0.15 -0.46 8.14 -2.39 -0.02 -0.48 16 28 H 0.15 0.14 8.14 -2.39 -0.02 0.12 16 29 H 0.12 -0.03 5.35 -2.39 -0.01 -0.04 16 30 H 0.07 2.34 7.37 -2.39 -0.02 2.32 16 31 H 0.41 6.98 4.83 -92.70 -0.45 6.53 16 32 H 0.14 7.96 7.65 -2.39 -0.02 7.94 16 33 H 0.13 7.34 7.65 -2.38 -0.02 7.32 16 34 H 0.05 1.33 6.90 -2.39 -0.02 1.31 16 35 H 0.12 1.79 8.14 -2.39 -0.02 1.77 16 Total: -1.00 -309.18 318.63 -2.36 -311.54 By element: Atomic # 1 Polarization: 22.57 SS G_CDS: -0.63 Total: 21.94 kcal Atomic # 6 Polarization: 46.29 SS G_CDS: 4.37 Total: 50.66 kcal Atomic # 7 Polarization: 1.07 SS G_CDS: -7.00 Total: -5.93 kcal Atomic # 8 Polarization: -42.86 SS G_CDS: -1.15 Total: -44.00 kcal Atomic # 9 Polarization: -292.18 SS G_CDS: 3.41 Total: -288.77 kcal Atomic # 16 Polarization: -44.07 SS G_CDS: -1.37 Total: -45.43 kcal Total: -309.18 -2.36 -311.54 kcal The number of atoms in the molecule is 35 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. REAL300031224088.mol2 36 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 615.084 kcal (2) G-P(sol) polarization free energy of solvation -309.180 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 305.904 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.363 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -311.543 kcal (6) G-S(sol) free energy of system = (1) + (5) 303.541 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.57 seconds