Wall clock time and date at job start Mon Jan 13 2020 21:58:30 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 C 1.53011 * 109.47134 * 64.99887 * 3 2 1 5 5 C 1.52996 * 109.46894 * 184.99623 * 3 2 1 6 6 N 1.46505 * 109.46918 * 179.97438 * 5 3 2 7 7 S 1.65605 * 120.00082 * 214.99810 * 6 5 3 8 8 O 1.42095 * 106.40144 * 178.53930 * 7 6 5 9 9 O 1.42097 * 106.40482 * 311.46562 * 7 6 5 10 10 C 1.76204 * 107.21257 * 65.00336 * 7 6 5 11 11 C 1.38211 * 119.99966 * 270.26913 * 10 7 6 12 12 C 1.38258 * 119.99787 * 180.02562 * 11 10 7 13 13 C 1.38214 * 120.00257 * 359.97438 * 12 11 10 14 14 C 1.38251 * 119.99792 * 359.97208 * 13 12 11 15 Xx 1.81005 * 119.99950 * 179.97438 * 14 13 12 16 15 F 9.25789 * 96.61709 * 315.03697 * 2 1 3 17 16 F 1.61000 * 90.00059 * 315.00371 * 15 14 13 18 17 F 1.61000 * 89.99941 * 135.00371 * 15 14 13 19 18 F 1.61001 * 89.99715 * 45.00288 * 15 14 13 20 19 F 1.60994 * 90.00143 * 225.00491 * 15 14 13 21 20 C 1.38211 * 120.00124 * 359.81908 * 14 13 12 22 21 C 1.50698 * 109.47486 * 300.00168 * 5 3 2 23 22 O 1.21921 * 120.00165 * 89.99989 * 22 5 3 24 23 O 1.21925 * 120.00088 * 269.99806 * 22 5 3 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 29 28 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 30 29 H 1.08994 * 109.47510 * 305.00071 * 3 2 1 31 30 H 1.09000 * 109.46772 * 299.99985 * 4 3 2 32 31 H 1.08998 * 109.46554 * 60.00185 * 4 3 2 33 32 H 1.08996 * 109.46870 * 179.97438 * 4 3 2 34 33 H 1.08993 * 109.47122 * 60.00537 * 5 3 2 35 34 H 0.96999 * 120.00227 * 35.00292 * 6 5 3 36 35 H 1.08001 * 119.99865 * 359.97438 * 11 10 7 37 36 H 1.08008 * 119.99900 * 179.97438 * 12 11 10 38 37 H 1.08002 * 119.99910 * 179.97438 * 13 12 11 39 38 H 1.08007 * 120.00282 * 179.97438 * 21 14 13 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 6 1.6353 2.1266 1.3074 5 6 3.5649 1.4442 -0.1256 6 7 4.0532 2.8255 -0.1262 7 16 5.3651 3.2396 -1.0482 8 8 5.5630 4.6341 -0.8608 9 8 6.3674 2.2691 -0.7786 10 6 4.9053 3.0246 -2.7355 11 6 5.1050 1.8060 -3.3563 12 6 4.7448 1.6375 -4.6805 13 6 4.1844 2.6875 -5.3832 14 6 3.9837 3.9061 -4.7619 15 9 2.5969 6.5069 -6.4985 16 9 4.2132 4.9584 -6.9318 17 9 2.2877 5.6043 -4.4331 18 9 2.1370 4.2856 -6.2831 19 9 4.3640 6.2770 -5.0818 20 6 4.3398 4.0732 -3.4370 21 6 4.1657 0.6990 1.0382 22 8 4.3643 -0.5012 0.9566 23 8 4.4533 1.2962 2.0616 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8934 -0.5138 -0.8900 29 1 1.6055 1.9815 -0.8417 30 1 0.5489 2.1252 1.3969 31 1 2.0699 1.5875 2.1492 32 1 1.9990 3.1540 1.3076 33 1 3.8532 0.9570 -1.0570 34 1 3.6081 3.4975 0.4134 35 1 5.5433 0.9857 -2.8073 36 1 4.9012 0.6853 -5.1657 37 1 3.9034 2.5559 -6.4177 38 1 4.1833 5.0254 -2.9517 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 REAL300007707375.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 21:58:30 Heat of formation + Delta-G solvation = 185.051764 kcal Electronic energy + Delta-G solvation = -35056.317290 eV Core-core repulsion = 29228.595316 eV Total energy + Delta-G solvation = -5827.721974 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 13.25 seconds Orbital eigenvalues (eV) -44.00542 -41.59573 -40.71295 -40.12923 -40.07542 -40.01804 -39.95310 -39.87394 -39.24197 -38.80525 -37.89147 -36.28542 -32.90440 -32.00222 -31.21538 -29.52617 -25.58822 -24.76651 -23.76489 -23.61883 -22.14765 -21.51115 -20.35962 -19.76825 -19.22093 -19.02065 -18.66960 -17.76658 -17.47637 -17.09182 -16.27907 -16.21187 -15.88750 -15.33654 -14.79861 -14.62184 -14.43171 -14.13765 -14.03645 -13.95612 -13.91128 -13.78186 -13.69578 -13.54538 -13.43657 -13.07576 -12.80826 -12.59710 -12.38511 -12.08605 -12.03585 -11.99618 -11.67760 -11.32213 -11.01491 -10.90419 -10.76462 -10.67478 -10.45171 -10.28435 -10.02170 -9.95462 -9.67212 -9.61966 -9.22684 -8.61089 -8.50081 -5.64744 -2.77314 -2.08798 -0.99257 -0.81712 -0.40114 -0.09213 0.28995 0.46857 1.52864 1.76563 1.90357 2.16994 2.30394 2.55963 3.28701 3.35597 3.37666 3.46480 3.59584 3.83610 3.85416 3.87103 4.05778 4.16115 4.31832 4.39777 4.40056 4.45513 4.55116 4.57186 4.64863 4.82214 4.87967 5.05875 5.19305 5.25627 5.34294 5.42472 5.54977 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012493 B = 0.003926 C = 0.003581 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2240.728011 B = 7129.784412 C = 7816.929440 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C -0.144 4.144 3 C -0.100 4.100 4 C -0.200 4.200 5 C 0.239 3.761 6 N -0.911 5.911 7 S 2.691 3.309 8 O -0.918 6.918 9 O -0.873 6.873 10 C -0.659 4.659 11 C -0.022 4.022 12 C -0.063 4.063 13 C -0.095 4.095 14 C 0.393 3.607 15 F -0.282 7.282 16 F -0.606 7.606 17 F -0.580 7.580 18 F -0.577 7.577 19 F -0.599 7.599 20 C -0.053 4.053 21 C 0.532 3.468 22 O -0.232 6.232 23 O -0.249 6.249 24 H 0.058 0.942 25 H 0.068 0.932 26 H 0.069 0.931 27 H 0.099 0.901 28 H 0.122 0.878 29 H 0.236 0.764 30 H 0.115 0.885 31 H 0.097 0.903 32 H 0.089 0.911 33 H 0.295 0.705 34 H 0.475 0.525 35 H 0.258 0.742 36 H 0.231 0.769 37 H 0.123 0.877 38 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.472 -39.264 44.552 59.437 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 -0.220 4.220 2 C -0.182 4.182 3 C -0.119 4.119 4 C -0.256 4.256 5 C 0.102 3.898 6 N -0.676 5.676 7 S 2.779 3.221 8 O -0.907 6.907 9 O -0.863 6.863 10 C -0.744 4.744 11 C -0.040 4.040 12 C -0.081 4.081 13 C -0.114 4.114 14 C 0.382 3.618 15 F -0.282 7.282 16 F -0.603 7.603 17 F -0.578 7.578 18 F -0.575 7.575 19 F -0.594 7.594 20 C -0.073 4.073 21 C 0.332 3.668 22 O -0.119 6.119 23 O -0.137 6.137 24 H 0.077 0.923 25 H 0.087 0.913 26 H 0.088 0.912 27 H 0.117 0.883 28 H 0.141 0.859 29 H 0.250 0.750 30 H 0.134 0.866 31 H 0.115 0.885 32 H 0.108 0.892 33 H 0.310 0.690 34 H 0.323 0.677 35 H 0.274 0.726 36 H 0.248 0.752 37 H 0.141 0.859 38 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 3.718 -39.355 45.362 60.169 hybrid contribution -1.472 2.838 -1.990 3.766 sum 2.246 -36.517 43.371 56.742 Atomic orbital electron populations 1.21887 0.93454 1.03576 1.03128 1.22195 0.98059 0.90634 1.07279 1.23743 0.78052 1.04677 1.05399 1.22732 1.07579 1.02428 0.92898 1.28786 0.95282 0.80385 0.85309 1.58736 1.46568 1.15930 1.46319 1.03128 0.72479 0.74308 0.72140 1.93802 1.80781 1.31758 1.84408 1.93784 1.48295 1.61281 1.82906 1.30681 1.19378 1.00011 1.24378 1.22127 0.91815 0.95150 0.94867 1.22067 0.94691 0.96988 0.94319 1.22362 0.95953 0.89613 1.03473 1.25079 0.89627 0.65000 0.82123 1.99919 1.99782 1.35868 1.92587 1.99898 1.97715 1.80480 1.82251 1.99891 1.83703 1.88170 1.86031 1.99873 1.92350 1.68213 1.97025 1.99886 1.89175 1.72630 1.97753 1.20992 0.94075 1.00852 0.91357 1.22931 0.74546 0.87222 0.82068 1.91491 1.57210 1.08048 1.55116 1.91484 1.56385 1.59825 1.06039 0.92284 0.91307 0.91224 0.88276 0.85926 0.74957 0.86615 0.88502 0.89208 0.69037 0.67713 0.72562 0.75246 0.85886 0.84605 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 264. 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 1.67 9.67 71.98 0.70 2.37 16 2 C -0.14 2.49 4.90 30.60 0.15 2.64 16 3 C -0.10 1.77 2.40 -10.79 -0.03 1.75 16 4 C -0.20 3.25 8.40 71.99 0.60 3.86 16 5 C 0.24 -4.12 2.47 44.24 0.11 -4.01 16 6 N -0.91 8.52 5.10 -172.53 -0.88 7.64 16 7 S 2.69 16.29 5.65 -56.49 -0.32 15.98 16 8 O -0.92 -18.74 17.28 -128.00 -2.21 -20.96 16 9 O -0.87 -1.37 17.05 -128.00 -2.18 -3.55 16 10 C -0.66 -12.91 5.82 22.27 0.13 -12.78 16 11 C -0.02 -0.19 8.88 22.27 0.20 0.01 16 12 C -0.06 -1.27 10.05 22.27 0.22 -1.05 16 13 C -0.10 -4.76 8.62 22.27 0.19 -4.57 16 14 C 0.39 26.51 4.82 22.27 0.11 26.62 16 15 F -0.28 -32.69 16.67 44.97 0.75 -31.94 16 16 F -0.61 -65.29 15.32 44.97 0.69 -64.60 16 17 F -0.58 -58.53 15.30 44.97 0.69 -57.84 16 18 F -0.58 -59.65 15.32 44.97 0.69 -58.96 16 19 F -0.60 -64.07 15.31 44.97 0.69 -63.38 16 20 C -0.05 -2.55 8.10 22.27 0.18 -2.37 16 21 C 0.53 -7.86 5.56 71.24 0.40 -7.47 16 22 O -0.23 3.13 17.15 19.05 0.33 3.46 16 23 O -0.25 2.64 16.61 19.04 0.32 2.96 16 24 H 0.06 -0.39 8.14 -2.39 -0.02 -0.41 16 25 H 0.07 -0.56 8.14 -2.39 -0.02 -0.58 16 26 H 0.07 -0.75 6.56 -2.39 -0.02 -0.76 16 27 H 0.10 -1.91 6.96 -2.39 -0.02 -1.93 16 28 H 0.12 -2.58 8.14 -2.39 -0.02 -2.60 16 29 H 0.24 -4.31 8.14 -2.39 -0.02 -4.33 16 30 H 0.12 -1.73 6.56 -2.39 -0.02 -1.75 16 31 H 0.10 -1.75 6.64 -2.39 -0.02 -1.77 16 32 H 0.09 -1.52 6.51 -2.39 -0.02 -1.53 16 33 H 0.30 -8.14 7.21 -2.39 -0.02 -8.15 16 34 H 0.47 -6.62 7.03 -96.75 -0.68 -7.30 16 35 H 0.26 -3.02 7.62 -2.91 -0.02 -3.04 16 36 H 0.23 1.38 8.06 -2.91 -0.02 1.35 16 37 H 0.12 7.36 7.40 -2.91 -0.02 7.34 16 38 H 0.14 7.67 6.96 -2.91 -0.02 7.65 16 Total: -1.00 -284.58 346.52 0.57 -284.01 By element: Atomic # 1 Polarization: -16.87 SS G_CDS: -0.94 Total: -17.81 kcal Atomic # 6 Polarization: 2.03 SS G_CDS: 2.96 Total: 4.99 kcal Atomic # 7 Polarization: 8.52 SS G_CDS: -0.88 Total: 7.64 kcal Atomic # 8 Polarization: -14.34 SS G_CDS: -3.75 Total: -18.09 kcal Atomic # 9 Polarization: -280.23 SS G_CDS: 3.50 Total: -276.72 kcal Atomic # 16 Polarization: 16.29 SS G_CDS: -0.32 Total: 15.98 kcal Total: -284.58 0.57 -284.01 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. REAL300007707375.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 469.063 kcal (2) G-P(sol) polarization free energy of solvation -284.583 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 184.480 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.572 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -284.011 kcal (6) G-S(sol) free energy of system = (1) + (5) 185.052 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.26 seconds