Wall clock time and date at job start Mon Jan 13 2020 20:55:09 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 N 1.46499 * 109.47025 * 359.97438 * 4 2 1 6 6 S 1.65596 * 120.00448 * 265.00287 * 5 4 2 7 7 O 1.42098 * 106.40638 * 178.53774 * 6 5 4 8 8 O 1.42103 * 106.40394 * 311.46213 * 6 5 4 9 9 C 1.76200 * 107.21907 * 64.99791 * 6 5 4 10 10 C 1.38211 * 120.00248 * 270.27637 * 9 6 5 11 11 C 1.38257 * 120.00049 * 179.97438 * 10 9 6 12 12 C 1.38218 * 120.00242 * 359.97438 * 11 10 9 13 13 C 1.38255 * 119.99652 * 359.97438 * 12 11 10 14 Xx 1.80998 * 119.99740 * 179.97438 * 13 12 11 15 14 F 7.47611 * 21.39035 * 101.68193 * 2 1 3 16 15 F 1.60995 * 90.00230 * 314.99749 * 14 13 12 17 16 F 1.61004 * 90.00153 * 134.99768 * 14 13 12 18 17 F 1.60999 * 90.00067 * 44.99955 * 14 13 12 19 18 F 1.60998 * 89.99963 * 224.99601 * 14 13 12 20 19 C 1.38218 * 120.00459 * 359.80895 * 13 12 11 21 20 C 1.52997 * 109.47605 * 119.99662 * 4 2 1 22 21 C 1.53000 * 117.49746 * 356.38415 * 21 4 2 23 22 C 1.52996 * 60.00162 * 107.48587 * 22 21 4 24 23 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 25 24 H 0.97004 * 120.00021 * 85.00555 * 5 4 2 26 25 H 1.08004 * 120.00012 * 359.97438 * 10 9 6 27 26 H 1.07995 * 119.99810 * 179.97438 * 11 10 9 28 27 H 1.07993 * 119.99767 * 179.97438 * 12 11 10 29 28 H 1.07995 * 120.00165 * 180.02562 * 20 13 12 30 29 H 1.09001 * 115.55416 * 210.66766 * 21 4 2 31 30 H 1.09005 * 117.49453 * 214.98209 * 22 21 4 32 31 H 1.08995 * 117.49983 * 359.97438 * 22 21 4 33 32 H 1.08998 * 117.49562 * 252.50631 * 23 22 21 34 33 H 1.09002 * 117.49795 * 107.49178 * 23 22 21 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 7 1.0209 -2.4185 0.0120 6 16 0.5783 -3.1221 1.4442 7 8 -0.3674 -4.1319 1.1200 8 8 1.7826 -3.3835 2.1519 9 6 -0.2921 -1.9059 2.3758 10 6 0.3968 -1.0667 3.2311 11 6 -0.2862 -0.1120 3.9616 12 6 -1.6578 0.0035 3.8363 13 6 -2.3467 -0.8352 2.9800 14 9 -5.7419 -0.5521 2.6702 15 9 -4.2802 -0.5809 4.4171 16 9 -4.0059 -0.7877 1.2155 17 9 -4.0002 0.9167 2.7251 18 9 -4.2858 -2.2854 2.9075 19 6 -1.6635 -1.7866 2.2462 20 6 2.8524 -1.3920 -1.2427 21 6 2.7513 -0.2525 -2.2587 22 6 3.9934 -0.3812 -1.3748 23 1 2.5994 -1.3585 0.8964 24 1 0.6498 -2.7438 -0.8232 25 1 1.4686 -1.1567 3.3287 26 1 0.2521 0.5434 4.6302 27 1 -2.1912 0.7490 4.4073 28 1 -2.2017 -2.4415 1.5770 29 1 3.0232 -2.3970 -1.6284 30 1 2.8552 -0.5080 -3.3133 31 1 2.0578 0.5588 -2.0377 32 1 4.1174 0.3457 -0.5722 33 1 4.9147 -0.7212 -1.8479 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 REAL300007615955.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 20:55:09 Heat of formation + Delta-G solvation = 228.090659 kcal Electronic energy + Delta-G solvation = -32543.205817 eV Core-core repulsion = 26900.199247 eV Total energy + Delta-G solvation = -5643.006570 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 23.85 seconds Orbital eigenvalues (eV) -43.99338 -41.66696 -40.74397 -40.16500 -40.11472 -40.10236 -40.05916 -39.81415 -39.18285 -38.94252 -37.81231 -36.81892 -32.93910 -32.05057 -30.08439 -24.92462 -24.50732 -23.77776 -23.70542 -22.29874 -21.87883 -20.35115 -19.74898 -19.24090 -18.93340 -18.84249 -17.74874 -17.46612 -17.12527 -16.35440 -16.19904 -15.67308 -15.40163 -14.71363 -14.50215 -14.11840 -13.97708 -13.94865 -13.91779 -13.73437 -13.57773 -13.53707 -13.31443 -12.52275 -12.44507 -12.16008 -12.10786 -11.94367 -11.82860 -11.35904 -11.07742 -10.98658 -10.82885 -10.74216 -10.51576 -10.36114 -10.10328 -10.03531 -9.74827 -9.67754 -9.29659 -8.68643 -8.57686 -5.53833 -2.84691 -1.97250 -1.05937 -0.83876 -0.31132 -0.14082 0.24987 0.55285 1.61409 1.80934 1.90726 2.04276 2.18798 2.61123 2.72737 3.06141 3.31902 3.40829 3.45142 3.55303 3.78731 3.88569 4.00278 4.03786 4.30279 4.36715 4.47241 4.53755 4.58919 4.71522 4.79261 5.03157 5.07456 5.27329 5.35743 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.015162 B = 0.004655 C = 0.004291 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1846.266226 B = 6013.519735 C = 6523.878167 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.298 6.298 2 C 0.521 3.479 3 O -0.242 6.242 4 C 0.240 3.760 5 N -0.914 5.914 6 S 2.701 3.299 7 O -0.924 6.924 8 O -0.855 6.855 9 C -0.676 4.676 10 C -0.030 4.030 11 C -0.073 4.073 12 C -0.102 4.102 13 C 0.395 3.605 14 F -0.281 7.281 15 F -0.597 7.597 16 F -0.583 7.583 17 F -0.591 7.591 18 F -0.595 7.595 19 C -0.045 4.045 20 C -0.165 4.165 21 C -0.171 4.171 22 C -0.099 4.099 23 H 0.333 0.667 24 H 0.476 0.524 25 H 0.264 0.736 26 H 0.229 0.771 27 H 0.121 0.879 28 H 0.132 0.868 29 H 0.250 0.750 30 H 0.154 0.846 31 H 0.100 0.900 32 H 0.140 0.860 33 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 62.323 -4.744 -21.222 66.008 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 -0.186 6.186 2 C 0.323 3.677 3 O -0.131 6.131 4 C 0.107 3.893 5 N -0.675 5.675 6 S 2.786 3.214 7 O -0.914 6.914 8 O -0.844 6.844 9 C -0.758 4.758 10 C -0.048 4.048 11 C -0.090 4.090 12 C -0.120 4.120 13 C 0.384 3.616 14 F -0.281 7.281 15 F -0.595 7.595 16 F -0.581 7.581 17 F -0.589 7.589 18 F -0.590 7.590 19 C -0.064 4.064 20 C -0.186 4.186 21 C -0.209 4.209 22 C -0.136 4.136 23 H 0.346 0.654 24 H 0.323 0.677 25 H 0.280 0.720 26 H 0.245 0.755 27 H 0.139 0.861 28 H 0.150 0.850 29 H 0.265 0.735 30 H 0.172 0.828 31 H 0.118 0.882 32 H 0.158 0.842 33 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 61.995 -4.968 -20.749 65.564 hybrid contribution -4.705 0.891 -0.106 4.790 sum 57.290 -4.077 -20.855 61.104 Atomic orbital electron populations 1.91822 1.09669 1.54283 1.62820 1.22946 0.87054 0.83547 0.74174 1.91412 1.60109 0.96846 1.64739 1.28241 0.78240 0.67364 1.15438 1.58475 1.43210 1.32709 1.33115 1.03023 0.73903 0.71870 0.72612 1.93794 1.63133 1.52725 1.81779 1.93782 1.42076 1.79951 1.68602 1.31167 0.99016 1.24332 1.21292 1.22221 1.04371 0.88659 0.89536 1.22071 0.85556 1.00687 1.00698 1.22329 0.96394 0.98025 0.95289 1.25076 0.43001 0.96614 0.96866 1.99918 1.37160 1.91163 1.99870 1.99895 1.92441 1.91481 1.75643 1.99893 1.87335 1.93680 1.77152 1.99875 1.83581 1.75591 1.99830 1.99884 1.92703 1.66528 1.99884 1.20937 0.92967 0.94873 0.97660 1.24782 0.94096 1.04112 0.95623 1.24412 1.03595 0.92844 1.00081 1.24304 0.91694 0.96101 1.01477 0.65351 0.67701 0.72013 0.75459 0.86131 0.85011 0.73472 0.82837 0.88151 0.84169 0.79980 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 599. 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 -0.30 -4.03 16.52 19.05 0.31 -3.72 16 2 C 0.52 -2.32 6.16 71.23 0.44 -1.88 16 3 O -0.24 1.31 15.01 19.04 0.29 1.60 16 4 C 0.24 -4.51 3.17 44.24 0.14 -4.37 16 5 N -0.91 9.13 4.96 -172.53 -0.86 8.27 16 6 S 2.70 17.30 5.72 -56.49 -0.32 16.98 16 7 O -0.92 -19.73 17.28 -128.00 -2.21 -21.94 16 8 O -0.85 1.26 16.63 -128.00 -2.13 -0.87 16 9 C -0.68 -16.48 5.14 22.27 0.11 -16.36 16 10 C -0.03 -0.40 9.52 22.27 0.21 -0.19 16 11 C -0.07 -1.87 10.05 22.27 0.22 -1.65 16 12 C -0.10 -5.67 8.62 22.27 0.19 -5.48 16 13 C 0.40 28.89 4.82 22.27 0.11 28.99 16 14 F -0.28 -33.67 16.67 44.97 0.75 -32.92 16 15 F -0.60 -66.42 15.31 44.97 0.69 -65.73 16 16 F -0.58 -62.26 15.30 44.97 0.69 -61.58 16 17 F -0.59 -64.55 15.32 44.97 0.69 -63.86 16 18 F -0.59 -65.64 15.31 44.97 0.69 -64.95 16 19 C -0.04 -2.40 8.10 22.27 0.18 -2.22 16 20 C -0.16 4.41 5.93 -10.79 -0.06 4.35 16 21 C -0.17 3.52 9.50 30.59 0.29 3.81 16 22 C -0.10 2.67 9.81 30.59 0.30 2.97 16 23 H 0.33 -10.87 7.50 -2.39 -0.02 -10.89 16 24 H 0.48 -7.11 8.84 -96.75 -0.85 -7.97 16 25 H 0.26 -2.38 7.62 -2.91 -0.02 -2.40 16 26 H 0.23 2.55 8.06 -2.91 -0.02 2.53 16 27 H 0.12 7.89 7.40 -2.91 -0.02 7.87 16 28 H 0.13 8.20 6.96 -2.91 -0.02 8.18 16 29 H 0.25 -8.59 8.14 -2.39 -0.02 -8.61 16 30 H 0.15 -3.41 8.14 -2.38 -0.02 -3.43 16 31 H 0.10 -1.39 5.61 -2.39 -0.01 -1.40 16 32 H 0.14 -3.84 7.38 -2.39 -0.02 -3.85 16 33 H 0.18 -5.66 8.14 -2.39 -0.02 -5.68 16 Total: -1.00 -306.10 318.66 -0.33 -306.42 By element: Atomic # 1 Polarization: -24.61 SS G_CDS: -1.05 Total: -25.66 kcal Atomic # 6 Polarization: 5.82 SS G_CDS: 2.14 Total: 7.96 kcal Atomic # 7 Polarization: 9.13 SS G_CDS: -0.86 Total: 8.27 kcal Atomic # 8 Polarization: -21.19 SS G_CDS: -3.74 Total: -24.93 kcal Atomic # 9 Polarization: -292.54 SS G_CDS: 3.50 Total: -289.04 kcal Atomic # 16 Polarization: 17.30 SS G_CDS: -0.32 Total: 16.98 kcal Total: -306.10 -0.33 -306.42 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. REAL300007615955.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 534.514 kcal (2) G-P(sol) polarization free energy of solvation -306.096 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.419 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.328 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -306.424 kcal (6) G-S(sol) free energy of system = (1) + (5) 228.091 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.85 seconds