Wall clock time and date at job start Mon Jan 13 2020 18:46:52 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 C 1.53780 * 113.61106 * 87.50351 * 5 4 2 7 7 C 1.53779 * 87.07944 * 139.98735 * 6 5 4 8 8 N 1.46503 * 113.61285 * 220.02059 * 7 6 5 9 9 S 1.65603 * 119.99932 * 214.99922 * 8 7 6 10 10 O 1.42108 * 106.40068 * 178.53988 * 9 8 7 11 11 O 1.42097 * 106.40250 * 311.45744 * 9 8 7 12 12 C 1.76200 * 107.21704 * 65.00060 * 9 8 7 13 13 C 1.38241 * 119.99675 * 270.26922 * 12 9 8 14 14 C 1.38228 * 119.99632 * 180.02562 * 13 12 9 15 15 C 1.38235 * 120.00353 * 359.97438 * 14 13 12 16 Xx 1.81002 * 120.00307 * 179.97438 * 15 14 13 17 16 F 9.87936 * 94.56000 * 205.75648 * 5 1 2 18 17 F 1.60996 * 90.00286 * 134.99640 * 16 15 14 19 18 F 1.61009 * 89.99592 * 314.99609 * 16 15 14 20 19 F 1.61005 * 89.99948 * 224.99900 * 16 15 14 21 20 F 1.60998 * 90.00030 * 44.99662 * 16 15 14 22 21 C 1.38238 * 119.99876 * 359.95144 * 15 14 13 23 22 C 1.38229 * 120.00079 * 359.86590 * 22 15 14 24 23 C 1.53775 * 113.61812 * 185.00301 * 5 4 2 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09003 * 112.84823 * 316.20347 * 5 4 2 28 27 H 1.09001 * 113.61629 * 254.53155 * 6 5 4 29 28 H 1.08998 * 113.61684 * 25.43317 * 6 5 4 30 29 H 1.08998 * 113.61881 * 89.20159 * 7 6 5 31 30 H 0.97002 * 120.00198 * 35.00129 * 8 7 6 32 31 H 1.08000 * 120.00043 * 359.97438 * 13 12 9 33 32 H 1.08003 * 119.99931 * 179.97438 * 14 13 12 34 33 H 1.08000 * 119.99782 * 180.02562 * 22 15 14 35 34 H 1.08000 * 120.00186 * 179.97438 * 23 22 15 36 35 H 1.09000 * 113.61313 * 334.56709 * 24 5 4 37 36 H 1.09000 * 113.61856 * 105.47316 * 24 5 4 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 6 0.5313 -2.9032 -1.3932 7 6 0.6194 -4.3526 -0.8867 8 7 1.1817 -5.2839 -1.8679 9 16 0.6212 -6.8401 -1.9481 10 8 1.3316 -7.4684 -3.0065 11 8 0.6152 -7.3337 -0.6156 12 6 -1.0638 -6.7620 -2.4574 13 6 -2.0675 -6.6612 -1.5123 14 6 -3.3894 -6.6004 -1.9118 15 6 -3.7077 -6.6399 -3.2564 16 9 -6.9769 -6.4888 -4.2473 17 9 -5.0461 -5.4917 -4.9173 18 9 -5.8311 -7.6304 -2.6417 19 9 -5.1792 -7.7627 -4.8193 20 9 -5.6981 -5.3595 -2.7399 21 6 -2.7038 -6.7392 -4.2017 22 6 -1.3817 -6.7961 -3.8023 23 6 1.6453 -3.8477 0.1417 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.1528 -2.3152 0.7070 27 1 -0.4817 -2.5898 -1.6455 28 1 1.2548 -2.6687 -2.1739 29 1 -0.3060 -4.7161 -0.4399 30 1 1.8823 -4.9891 -2.4705 31 1 -1.8190 -6.6308 -0.4617 32 1 -4.1737 -6.5221 -1.1734 33 1 -2.9524 -6.7696 -5.2522 34 1 -0.5974 -6.8741 -4.5408 35 1 2.6735 -3.8714 -0.2195 36 1 1.5318 -4.2967 1.1283 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 REAL300008004643.mol2 37 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 18:46:52 Heat of formation + Delta-G solvation = 178.119207 kcal Electronic energy + Delta-G solvation = -32875.845109 eV Core-core repulsion = 27075.133995 eV Total energy + Delta-G solvation = -5800.711114 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 26.43 seconds Orbital eigenvalues (eV) -44.44332 -44.29714 -44.24835 -44.15244 -43.62751 -41.18357 -40.52018 -39.07795 -38.43777 -37.08499 -34.90009 -34.33622 -33.14597 -32.88935 -30.13118 -26.47394 -24.79413 -24.51897 -23.91708 -21.11145 -20.48701 -20.00269 -19.39762 -18.46819 -17.66248 -17.08084 -16.60202 -16.56025 -16.45519 -16.10992 -15.94714 -15.55900 -15.50310 -15.44069 -15.32387 -15.17183 -14.80817 -14.48207 -14.43745 -14.24545 -14.21833 -14.08313 -13.96516 -13.95785 -13.75318 -13.67068 -13.58738 -13.40708 -13.30461 -13.29185 -13.19662 -13.09942 -12.71572 -12.55149 -12.36620 -12.00907 -11.63444 -11.46027 -11.45603 -11.38480 -11.16567 -11.00208 -10.39741 -10.26820 -10.20422 -9.43435 -5.32164 -4.85596 -3.40236 -1.40592 -0.83911 -0.67655 1.34092 1.85288 2.46962 2.55354 2.72485 2.82053 3.12245 3.34540 3.52849 3.63357 3.73195 3.78636 3.88758 3.93940 4.02786 4.03993 4.13437 4.24996 4.41649 4.50858 4.70304 4.82777 4.90325 4.95171 4.98617 5.09022 5.14997 5.33035 5.36582 5.75378 6.05523 8.11184 8.40999 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010289 B = 0.003203 C = 0.002643 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2720.752512 B = 8740.893650 C =10590.408530 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.727 6.727 2 C 0.460 3.540 3 O -0.762 6.762 4 C -0.155 4.155 5 C -0.102 4.102 6 C -0.136 4.136 7 C 0.141 3.859 8 N -1.086 6.086 9 S 2.722 3.278 10 O -0.959 6.959 11 O -0.954 6.954 12 C -0.674 4.674 13 C 0.049 3.951 14 C -0.129 4.129 15 C 0.379 3.621 16 F -0.207 7.207 17 F -0.161 7.161 18 F -0.159 7.159 19 F -0.157 7.157 20 F -0.163 7.163 21 C -0.128 4.128 22 C 0.059 3.941 23 C -0.136 4.136 24 H 0.077 0.923 25 H 0.070 0.930 26 H 0.074 0.926 27 H 0.062 0.938 28 H 0.090 0.910 29 H 0.140 0.860 30 H 0.434 0.566 31 H 0.223 0.777 32 H 0.200 0.800 33 H 0.202 0.798 34 H 0.227 0.773 35 H 0.098 0.902 36 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.658 -25.862 -6.721 26.729 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 -0.645 6.645 2 C 0.301 3.699 3 O -0.682 6.682 4 C -0.194 4.194 5 C -0.122 4.122 6 C -0.176 4.176 7 C 0.034 3.966 8 N -0.847 5.847 9 S 2.807 3.193 10 O -0.949 6.949 11 O -0.944 6.944 12 C -0.756 4.756 13 C 0.031 3.969 14 C -0.147 4.147 15 C 0.373 3.627 16 F -0.207 7.207 17 F -0.160 7.160 18 F -0.158 7.158 19 F -0.156 7.156 20 F -0.161 7.161 21 C -0.145 4.145 22 C 0.041 3.959 23 C -0.176 4.176 24 H 0.096 0.904 25 H 0.088 0.912 26 H 0.092 0.908 27 H 0.081 0.919 28 H 0.108 0.892 29 H 0.158 0.842 30 H 0.272 0.728 31 H 0.240 0.760 32 H 0.217 0.783 33 H 0.219 0.781 34 H 0.243 0.757 35 H 0.117 0.883 36 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 0.774 -26.370 -6.436 27.155 hybrid contribution -2.043 1.127 -0.874 2.492 sum -1.269 -25.243 -7.310 26.310 Atomic orbital electron populations 1.90539 1.19779 1.91706 1.62490 1.19587 0.86528 0.88990 0.74817 1.90576 1.74763 1.38525 1.64338 1.22155 0.99160 0.95990 1.02120 1.22079 0.97973 0.93090 0.99017 1.23378 1.02272 0.95001 0.96929 1.22318 0.97786 0.87784 0.88758 1.55336 1.51219 1.30304 1.47875 1.01460 0.72237 0.72265 0.73363 1.93634 1.70151 1.73636 1.57436 1.93649 1.85883 1.78092 1.36789 1.32026 1.27482 1.13902 1.02185 1.21731 0.84037 0.88193 1.02914 1.22218 0.98501 1.01620 0.92359 1.28126 0.37029 1.05814 0.91720 2.00000 1.90451 1.99701 1.30539 1.99919 1.77322 1.96432 1.42286 1.99921 1.97458 1.96158 1.22260 1.99919 1.79820 1.91097 1.44735 1.99922 1.98033 1.92047 1.26134 1.22248 0.86366 1.01611 1.04308 1.21684 0.91107 0.87736 0.95386 1.23533 0.99929 0.93531 1.00569 0.90426 0.91154 0.90788 0.91918 0.89161 0.84222 0.72793 0.76011 0.78333 0.78112 0.75652 0.88306 0.89324 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 550. 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 -0.73 -49.48 16.65 19.05 0.32 -49.17 16 2 C 0.46 29.21 8.05 71.23 0.57 29.78 16 3 O -0.76 -55.27 18.00 19.04 0.34 -54.93 16 4 C -0.15 -6.80 5.62 29.85 0.17 -6.64 16 5 C -0.10 -3.35 3.15 -10.27 -0.03 -3.39 16 6 C -0.14 -3.41 7.42 31.12 0.23 -3.18 16 7 C 0.14 2.05 4.35 45.52 0.20 2.25 16 8 N -1.09 -9.29 5.79 -167.19 -0.97 -10.26 16 9 S 2.72 21.55 5.68 -56.49 -0.32 21.23 16 10 O -0.96 -11.33 17.28 -128.00 -2.21 -13.55 16 11 O -0.95 -12.55 17.05 -128.00 -2.18 -14.74 16 12 C -0.67 -3.03 5.95 22.27 0.13 -2.90 16 13 C 0.05 0.19 9.24 22.27 0.21 0.40 16 14 C -0.13 -1.10 8.62 22.27 0.19 -0.91 16 15 C 0.38 5.35 4.82 22.27 0.11 5.45 16 16 F -0.21 -7.91 16.66 44.97 0.75 -7.16 16 17 F -0.16 -4.67 15.30 44.97 0.69 -3.99 16 18 F -0.16 -4.45 15.32 44.97 0.69 -3.76 16 19 F -0.16 -4.28 15.31 44.97 0.69 -3.59 16 20 F -0.16 -4.89 15.31 44.97 0.69 -4.21 16 21 C -0.13 -0.94 8.62 22.27 0.19 -0.75 16 22 C 0.06 0.16 9.52 22.27 0.21 0.37 16 23 C -0.14 -2.74 7.44 31.12 0.23 -2.51 16 24 H 0.08 3.08 7.84 -2.39 -0.02 3.06 16 25 H 0.07 2.91 8.14 -2.39 -0.02 2.89 16 26 H 0.07 2.78 7.67 -2.39 -0.02 2.77 16 27 H 0.06 1.73 8.14 -2.39 -0.02 1.71 16 28 H 0.09 2.12 7.90 -2.39 -0.02 2.10 16 29 H 0.14 1.21 7.76 -2.39 -0.02 1.20 16 30 H 0.43 2.47 8.94 -96.74 -0.87 1.61 16 31 H 0.22 -0.40 7.62 -2.91 -0.02 -0.42 16 32 H 0.20 1.42 7.40 -2.91 -0.02 1.40 16 33 H 0.20 1.05 7.40 -2.91 -0.02 1.03 16 34 H 0.23 -0.87 7.62 -2.91 -0.02 -0.89 16 35 H 0.10 1.77 8.10 -2.39 -0.02 1.75 16 36 H 0.09 1.56 8.14 -2.39 -0.02 1.54 16 Total: -1.00 -106.17 343.82 -0.21 -106.39 By element: Atomic # 1 Polarization: 20.84 SS G_CDS: -1.10 Total: 19.74 kcal Atomic # 6 Polarization: 15.57 SS G_CDS: 2.41 Total: 17.98 kcal Atomic # 7 Polarization: -9.29 SS G_CDS: -0.97 Total: -10.26 kcal Atomic # 8 Polarization: -128.64 SS G_CDS: -3.73 Total: -132.37 kcal Atomic # 9 Polarization: -26.20 SS G_CDS: 3.50 Total: -22.70 kcal Atomic # 16 Polarization: 21.55 SS G_CDS: -0.32 Total: 21.23 kcal Total: -106.17 -0.21 -106.39 kcal The number of atoms in the molecule is 36 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. REAL300008004643.mol2 37 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 284.507 kcal (2) G-P(sol) polarization free energy of solvation -106.175 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 178.333 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.213 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.388 kcal (6) G-S(sol) free energy of system = (1) + (5) 178.119 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.43 seconds