Wall clock time and date at job start Mon Jan 13 2020 20:33:53 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 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 N 1.46493 * 109.47644 * 180.02562 * 5 4 2 7 7 S 1.65601 * 120.00332 * 165.00207 * 6 5 4 8 8 O 1.42098 * 106.40385 * 178.54247 * 7 6 5 9 9 O 1.42101 * 106.39996 * 311.46040 * 7 6 5 10 10 C 1.76198 * 107.21640 * 65.00046 * 7 6 5 11 11 C 1.38209 * 119.99994 * 270.27686 * 10 7 6 12 12 C 1.38265 * 119.99833 * 180.02562 * 11 10 7 13 13 C 1.38207 * 119.99827 * 359.97174 * 12 11 10 14 14 C 1.38255 * 120.00449 * 359.97438 * 13 12 11 15 Xx 1.80997 * 120.00389 * 179.97438 * 14 13 12 16 15 F 9.20971 * 103.37417 * 220.21494 * 4 1 2 17 16 F 1.61000 * 89.99990 * 314.99815 * 15 14 13 18 17 F 1.61001 * 90.00300 * 134.99611 * 15 14 13 19 18 F 1.61005 * 89.99989 * 44.99951 * 15 14 13 20 19 F 1.60999 * 90.00301 * 224.99925 * 15 14 13 21 20 C 1.38221 * 119.99892 * 359.81177 * 14 13 12 22 21 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 23 22 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 24 23 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 25 24 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 26 25 H 0.97005 * 119.99904 * 345.01077 * 6 5 4 27 26 H 1.08002 * 120.00120 * 359.97206 * 11 10 7 28 27 H 1.08001 * 119.99586 * 179.97438 * 12 11 10 29 28 H 1.08001 * 120.00139 * 179.97438 * 13 12 11 30 29 H 1.07997 * 119.99962 * 180.02562 * 21 14 13 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 0.9787 -2.4680 0.0123 6 7 1.7112 -3.7366 0.0188 7 16 0.9256 -5.1445 0.3973 8 8 1.8875 -6.1841 0.2828 9 8 0.1959 -4.8887 1.5896 10 6 -0.2692 -5.4308 -0.8656 11 6 -1.5463 -4.9179 -0.7378 12 6 -2.4840 -5.1430 -1.7286 13 6 -2.1441 -5.8804 -2.8470 14 6 -0.8663 -6.3925 -2.9754 15 9 -0.0252 -8.2139 -5.7465 16 9 -1.8035 -8.1758 -4.3206 17 9 0.9608 -6.5417 -4.5591 18 9 -1.1460 -6.2697 -5.3785 19 9 0.3033 -8.4478 -3.5011 20 6 0.0724 -6.1637 -1.9870 21 1 2.5995 -1.3670 -0.8835 22 1 2.5994 -1.3585 0.8964 23 1 0.3523 -2.4058 0.9022 24 1 0.3517 -2.4146 -0.8779 25 1 2.6564 -3.7520 -0.1984 26 1 -1.8120 -4.3420 0.1364 27 1 -3.4820 -4.7426 -1.6285 28 1 -2.8766 -6.0566 -3.6208 29 1 1.0707 -6.5634 -2.0875 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300007597155.mol2 30 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 20:33:53 Heat of formation + Delta-G solvation = 205.693530 kcal Electronic energy + Delta-G solvation = -27669.499682 eV Core-core repulsion = 22309.285659 eV Total energy + Delta-G solvation = -5360.214023 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 13.42 seconds Orbital eigenvalues (eV) -44.23068 -41.53900 -40.56538 -40.12337 -40.05997 -39.98602 -39.89897 -39.53528 -38.59024 -37.64220 -37.14923 -32.71532 -32.61109 -31.82086 -25.96865 -24.44612 -23.52786 -23.03312 -21.03758 -19.78507 -19.54484 -19.33465 -18.67261 -18.19543 -17.63661 -17.28050 -16.56285 -16.32635 -15.72891 -15.20319 -14.65902 -14.44141 -14.25498 -13.93716 -13.78433 -13.66979 -13.62245 -13.34132 -13.23295 -13.22703 -12.18437 -12.04583 -11.98775 -11.14066 -11.01291 -10.95490 -10.89610 -10.69070 -10.60804 -10.41498 -10.23873 -10.07185 -9.90882 -9.67539 -9.54798 -9.20942 -8.60930 -8.48102 -5.98516 -2.76307 -1.05352 -0.85704 -0.69752 -0.53565 0.02220 0.41570 1.71268 2.15767 2.21645 2.53060 3.07479 3.22489 3.27362 3.49431 3.63137 3.67978 3.81696 3.92457 3.98158 4.10031 4.21947 4.24295 4.43319 4.56542 4.65096 4.97286 5.44929 5.52754 5.82867 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.015848 B = 0.004358 C = 0.004072 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1766.334571 B = 6423.151658 C = 6874.820461 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.099 6.099 2 C 0.527 3.473 3 O -0.110 6.110 4 C 0.078 3.922 5 C 0.028 3.972 6 N -1.080 6.080 7 S 2.751 3.249 8 O -0.981 6.981 9 O -0.918 6.918 10 C -0.656 4.656 11 C -0.020 4.020 12 C -0.076 4.076 13 C -0.114 4.114 14 C 0.393 3.607 15 F -0.291 7.291 16 F -0.611 7.611 17 F -0.570 7.570 18 F -0.589 7.589 19 F -0.598 7.598 20 C -0.060 4.060 21 H 0.263 0.737 22 H 0.277 0.723 23 H 0.165 0.835 24 H 0.126 0.874 25 H 0.447 0.553 26 H 0.248 0.752 27 H 0.222 0.778 28 H 0.120 0.880 29 H 0.126 0.874 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.872 52.293 42.024 67.809 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 0.000 6.000 2 C 0.337 3.663 3 O -0.011 6.011 4 C 0.039 3.961 5 C -0.096 4.096 6 N -0.850 5.850 7 S 2.832 3.168 8 O -0.971 6.971 9 O -0.907 6.907 10 C -0.735 4.735 11 C -0.037 4.037 12 C -0.093 4.093 13 C -0.132 4.132 14 C 0.383 3.617 15 F -0.291 7.291 16 F -0.609 7.609 17 F -0.568 7.568 18 F -0.585 7.585 19 F -0.595 7.595 20 C -0.079 4.079 21 H 0.279 0.721 22 H 0.292 0.708 23 H 0.182 0.818 24 H 0.144 0.856 25 H 0.289 0.711 26 H 0.264 0.736 27 H 0.238 0.762 28 H 0.138 0.862 29 H 0.144 0.856 Dipole moment (debyes) X Y Z Total from point charges 9.514 52.232 42.709 68.138 hybrid contribution 0.127 -1.653 -3.481 3.856 sum 9.642 50.579 39.228 64.731 Atomic orbital electron populations 1.91629 1.08019 1.33321 1.67037 1.23713 0.87287 0.85143 0.70195 1.91614 1.54660 0.88451 1.66339 1.27543 0.90115 0.57011 1.21395 1.23061 0.95307 0.79567 1.11693 1.55261 1.23383 1.18156 1.88204 1.00846 0.71850 0.72355 0.71744 1.93667 1.61293 1.55639 1.86463 1.93623 1.73239 1.84658 1.39213 1.31724 1.17803 1.11550 1.12425 1.21967 0.87967 0.94690 0.99091 1.22024 1.04095 0.95333 0.87895 1.22287 0.93591 0.95980 1.01380 1.25213 0.93038 0.82247 0.61210 1.99919 1.99999 1.97630 1.31554 1.99901 1.91270 1.88296 1.81423 1.99885 1.71667 1.96148 1.89123 1.99881 1.93902 1.89421 1.75315 1.99877 1.94509 1.94139 1.71023 1.20938 1.00656 0.96335 0.89995 0.72140 0.70794 0.81779 0.85583 0.71108 0.73586 0.76169 0.86245 0.85584 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 463. 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 -0.10 2.86 16.88 19.05 0.32 3.18 15 2 C 0.53 -18.93 8.05 71.23 0.57 -18.36 15 3 O -0.11 3.42 18.00 19.04 0.34 3.77 15 4 C 0.08 -3.16 5.92 29.85 0.18 -2.98 15 5 C 0.03 -0.70 5.51 86.38 0.48 -0.22 15 6 N -1.08 10.22 6.00 -187.48 -1.12 9.10 15 7 S 2.75 34.86 5.74 -56.49 -0.32 34.53 15 8 O -0.98 -27.96 17.28 -128.00 -2.21 -30.17 15 9 O -0.92 -7.55 16.76 -128.00 -2.15 -9.69 15 10 C -0.66 -18.92 5.95 22.27 0.13 -18.78 15 11 C -0.02 -0.36 9.52 22.27 0.21 -0.14 15 12 C -0.08 -2.23 10.05 22.27 0.22 -2.00 15 13 C -0.11 -6.65 8.62 22.27 0.19 -6.46 15 14 C 0.39 29.81 4.82 22.27 0.11 29.92 15 15 F -0.29 -35.27 16.67 44.97 0.75 -34.52 15 16 F -0.61 -69.54 15.32 44.97 0.69 -68.85 15 17 F -0.57 -61.32 15.30 44.97 0.69 -60.63 15 18 F -0.59 -64.75 15.30 44.97 0.69 -64.06 15 19 F -0.60 -67.61 15.33 44.97 0.69 -66.92 15 20 C -0.06 -3.42 8.10 22.27 0.18 -3.24 15 21 H 0.26 -12.08 8.14 -2.39 -0.02 -12.10 15 22 H 0.28 -14.01 8.14 -2.39 -0.02 -14.03 15 23 H 0.16 -4.92 7.71 -2.38 -0.02 -4.94 15 24 H 0.13 -2.95 8.10 -2.38 -0.02 -2.97 15 25 H 0.45 -6.68 8.65 -96.74 -0.84 -7.51 15 26 H 0.25 -0.26 7.62 -2.91 -0.02 -0.28 15 27 H 0.22 3.28 8.06 -2.91 -0.02 3.26 15 28 H 0.12 8.09 7.40 -2.91 -0.02 8.07 15 29 H 0.13 8.32 6.96 -2.91 -0.02 8.30 15 Total: -1.00 -328.37 295.90 -0.36 -328.73 By element: Atomic # 1 Polarization: -21.20 SS G_CDS: -1.00 Total: -22.21 kcal Atomic # 6 Polarization: -24.55 SS G_CDS: 2.27 Total: -22.27 kcal Atomic # 7 Polarization: 10.22 SS G_CDS: -1.12 Total: 9.10 kcal Atomic # 8 Polarization: -29.22 SS G_CDS: -3.69 Total: -32.91 kcal Atomic # 9 Polarization: -298.48 SS G_CDS: 3.50 Total: -294.97 kcal Atomic # 16 Polarization: 34.86 SS G_CDS: -0.32 Total: 34.53 kcal Total: -328.37 -0.36 -328.73 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300007597155.mol2 30 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 534.425 kcal (2) G-P(sol) polarization free energy of solvation -328.368 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.058 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.364 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -328.732 kcal (6) G-S(sol) free energy of system = (1) + (5) 205.694 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.42 seconds