Wall clock time and date at job start Mon Jan 13 2020 19:36:30 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 1.53000 * 1 3 3 C 1.53004 * 109.47185 * 2 1 4 4 C 1.52998 * 109.47135 * 120.00121 * 2 1 3 5 5 H 1.08995 * 109.47246 * 294.91610 * 4 2 1 6 6 C 1.52999 * 109.46960 * 174.91533 * 4 2 1 7 7 C 1.50702 * 109.46832 * 175.00196 * 6 4 2 8 8 O 1.21918 * 120.00272 * 359.97438 * 7 6 4 9 9 O 1.21922 * 119.99936 * 180.02562 * 7 6 4 10 10 N 1.46500 * 109.47029 * 54.91507 * 4 2 1 11 11 S 1.65593 * 120.00174 * 245.44081 * 10 4 2 12 12 O 1.42101 * 106.40331 * 179.29644 * 11 10 4 13 13 O 1.42098 * 106.40292 * 312.21925 * 11 10 4 14 14 C 1.76205 * 107.21851 * 65.75891 * 11 10 4 15 15 C 1.38235 * 119.99821 * 263.89846 * 14 11 10 16 16 C 1.38234 * 119.99527 * 179.97438 * 15 14 11 17 17 C 1.38233 * 120.00469 * 359.97438 * 16 15 14 18 Xx 1.80999 * 120.00132 * 179.97438 * 17 16 15 19 18 F 8.04938 * 18.62730 * 38.67242 * 2 1 3 20 19 F 1.60995 * 90.00252 * 134.99984 * 18 17 16 21 20 F 1.61004 * 89.99764 * 314.99600 * 18 17 16 22 21 F 1.61007 * 89.99927 * 224.99862 * 18 17 16 23 22 F 1.61001 * 90.00330 * 44.99729 * 18 17 16 24 23 C 1.38236 * 119.99759 * 359.95206 * 17 16 15 25 24 C 1.38236 * 119.99665 * 83.62442 * 14 11 10 26 25 H 1.09006 * 109.46706 * 55.86310 * 1 2 3 27 26 H 1.08999 * 109.46616 * 175.86130 * 1 2 3 28 27 H 1.08995 * 109.46959 * 295.86598 * 1 2 3 29 28 H 1.09001 * 109.47286 * 240.00267 * 2 1 3 30 29 H 1.09001 * 109.46791 * 59.99964 * 3 2 1 31 30 H 1.08997 * 109.47280 * 179.97438 * 3 2 1 32 31 H 1.08993 * 109.47498 * 300.00165 * 3 2 1 33 32 H 1.08997 * 109.47482 * 295.00043 * 6 4 2 34 33 H 1.08999 * 109.47329 * 55.00676 * 6 4 2 35 34 H 0.97006 * 119.99745 * 65.44237 * 10 4 2 36 35 H 1.08003 * 120.00139 * 359.97438 * 15 14 11 37 36 H 1.08008 * 119.99653 * 179.97438 * 16 15 14 38 37 H 1.07999 * 119.99863 * 180.02562 * 24 17 16 39 38 H 1.07994 * 120.00316 * 0.20455 * 25 14 11 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 1 1.7530 -0.1576 2.1368 6 6 3.5646 -0.8329 1.1869 7 6 4.0773 -1.4322 2.4711 8 8 3.2957 -1.7409 3.3544 9 8 5.2737 -1.6074 2.6270 10 7 1.4543 -2.0626 1.3119 11 16 0.4119 -2.4545 2.5375 12 8 0.0125 -3.7991 2.3101 13 8 1.0274 -2.0197 3.7422 14 6 -1.0315 -1.4651 2.3310 15 6 -1.1658 -0.2832 3.0353 16 6 -2.2979 0.4932 2.8729 17 6 -3.2954 0.0881 2.0058 18 9 -6.0977 2.0073 1.6066 19 9 -4.6801 0.9143 0.1980 20 9 -4.8760 1.2944 3.3895 21 9 -5.6963 -0.2143 1.8944 22 9 -3.8598 2.4231 1.6931 23 6 -3.1603 -1.0931 1.3004 24 6 -2.0268 -1.8680 1.4605 25 1 -0.3633 0.5767 -0.8507 26 1 -0.3632 -1.0250 -0.0742 27 1 -0.3633 0.4483 0.9247 28 1 1.8934 -0.5138 -0.8900 29 1 1.6767 1.9563 0.8900 30 1 3.1300 1.4425 0.0005 31 1 1.6767 1.9564 -0.8899 32 1 3.8484 -1.4706 0.3497 33 1 3.9963 0.1587 1.0510 34 1 1.6771 -2.7212 0.6355 35 1 -0.3863 0.0336 3.7124 36 1 -2.4031 1.4165 3.4234 37 1 -3.9394 -1.4094 0.6227 38 1 -1.9213 -2.7908 0.9095 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008120379.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 19:36:30 Heat of formation + Delta-G solvation = 196.305728 kcal Electronic energy + Delta-G solvation = -35483.479426 eV Core-core repulsion = 29656.245461 eV Total energy + Delta-G solvation = -5827.233966 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 10.86 seconds Orbital eigenvalues (eV) -43.86414 -41.64243 -40.78748 -40.16676 -40.10408 -40.08047 -40.00398 -39.81110 -38.90165 -38.53945 -37.19851 -34.49163 -32.74156 -32.54459 -32.11468 -27.94694 -26.25572 -24.08789 -23.94057 -22.73977 -21.91435 -21.09579 -19.54479 -19.36334 -19.15235 -19.03680 -18.43298 -17.66234 -16.77572 -16.34527 -16.13733 -15.90858 -15.51743 -15.36478 -15.05917 -14.89355 -14.46136 -14.18135 -13.86929 -13.70232 -13.54001 -13.32831 -13.25723 -13.20073 -12.98627 -12.84577 -12.64937 -12.58638 -12.12996 -12.08231 -12.03097 -11.82598 -11.29732 -11.18025 -10.99003 -10.97399 -10.67774 -10.50838 -10.47242 -10.28441 -10.04937 -9.98567 -9.76792 -9.65816 -9.27881 -8.65182 -8.54166 -5.75926 -2.81266 -1.17379 -0.92925 -0.52431 -0.32358 -0.14175 0.71880 1.43649 2.03432 2.08088 2.40598 2.90991 2.98135 3.23201 3.35186 3.38729 3.51268 3.63403 3.68301 3.72030 3.89528 3.97403 4.00889 4.16711 4.33039 4.38718 4.40878 4.44933 4.62291 4.64519 4.76150 4.85635 5.03494 5.16554 5.35251 5.48967 5.49998 5.61020 5.67713 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.016243 B = 0.003693 C = 0.003408 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1723.366100 B = 7580.782422 C = 8213.552087 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.198 4.198 2 C -0.041 4.041 3 C -0.183 4.183 4 C 0.094 3.906 5 H 0.160 0.840 6 C 0.037 3.963 7 C 0.518 3.482 8 O -0.164 6.164 9 O -0.176 6.176 10 N -1.038 6.038 11 S 2.738 3.262 12 O -0.947 6.947 13 O -0.920 6.920 14 C -0.714 4.714 15 C 0.042 3.958 16 C -0.180 4.180 17 C 0.479 3.521 18 F -0.280 7.280 19 F -0.592 7.592 20 F -0.594 7.594 21 F -0.603 7.603 22 F -0.579 7.579 23 C -0.183 4.183 24 C 0.040 3.960 25 H 0.058 0.942 26 H 0.075 0.925 27 H 0.041 0.959 28 H 0.168 0.832 29 H 0.058 0.942 30 H 0.131 0.869 31 H 0.059 0.941 32 H 0.278 0.722 33 H 0.265 0.735 34 H 0.461 0.539 35 H 0.227 0.773 36 H 0.125 0.875 37 H 0.121 0.879 38 H 0.214 0.786 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 68.467 -20.032 -6.351 71.619 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 -0.255 4.255 2 C -0.060 4.060 3 C -0.240 4.240 4 C -0.017 4.017 5 H 0.177 0.823 6 C -0.003 4.003 7 C 0.326 3.674 8 O -0.059 6.059 9 O -0.075 6.075 10 N -0.811 5.811 11 S 2.819 3.181 12 O -0.936 6.936 13 O -0.909 6.909 14 C -0.793 4.793 15 C 0.024 3.976 16 C -0.198 4.198 17 C 0.469 3.531 18 F -0.280 7.280 19 F -0.590 7.590 20 F -0.592 7.592 21 F -0.599 7.599 22 F -0.576 7.576 23 C -0.202 4.202 24 C 0.022 3.978 25 H 0.077 0.923 26 H 0.094 0.906 27 H 0.060 0.940 28 H 0.185 0.815 29 H 0.077 0.923 30 H 0.149 0.851 31 H 0.078 0.922 32 H 0.293 0.707 33 H 0.280 0.720 34 H 0.305 0.695 35 H 0.244 0.756 36 H 0.143 0.857 37 H 0.139 0.861 38 H 0.231 0.769 Dipole moment (debyes) X Y Z Total from point charges 68.720 -20.732 -5.018 71.954 hybrid contribution -3.903 1.783 -0.407 4.310 sum 64.817 -18.949 -5.425 67.747 Atomic orbital electron populations 1.22637 0.96111 1.03689 1.03043 1.22013 0.92914 0.97175 0.93946 1.22434 1.04529 0.93057 1.04000 1.23294 0.88889 0.84009 1.05496 0.82250 1.28678 0.90046 1.11264 0.70276 1.23544 0.87824 0.73485 0.82503 1.91797 1.52984 1.56429 1.04688 1.91560 1.17746 1.57498 1.40676 1.56373 1.57290 1.20746 1.46713 1.01470 0.71328 0.71814 0.73453 1.93676 1.82252 1.32513 1.85192 1.93687 1.73575 1.82293 1.41359 1.31707 1.23774 1.13159 1.10658 1.21287 0.92789 0.89068 0.94500 1.21768 0.93044 1.04797 1.00237 1.25616 0.58449 0.77353 0.91699 1.99918 1.30222 1.98274 1.99586 1.99896 1.80705 1.99120 1.79276 1.99892 1.88542 1.95976 1.74788 1.99885 1.75140 1.84988 1.99856 1.99872 1.69119 1.89040 1.99571 1.21805 1.02056 0.92829 1.03466 1.21199 0.86097 0.96788 0.93760 0.92279 0.90572 0.93964 0.81458 0.92270 0.85053 0.92153 0.70665 0.71982 0.69500 0.75647 0.85675 0.86103 0.76892 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 180. 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 -0.20 -1.40 7.35 71.98 0.53 -0.87 16 2 C -0.04 0.66 2.67 -10.79 -0.03 0.63 16 3 C -0.18 2.63 8.96 71.98 0.64 3.27 16 4 C 0.09 -2.13 1.51 44.99 0.07 -2.06 16 5 H 0.16 -3.44 7.37 -2.39 -0.02 -3.46 16 6 C 0.04 -1.43 5.33 29.85 0.16 -1.27 16 7 C 0.52 -14.46 7.92 71.24 0.56 -13.89 16 8 O -0.16 2.69 12.93 26.31 0.34 3.03 16 9 O -0.18 4.27 18.00 19.05 0.34 4.62 16 10 N -1.04 17.33 3.81 -169.40 -0.65 16.69 16 11 S 2.74 5.99 5.54 -56.49 -0.31 5.68 16 12 O -0.95 -8.76 17.46 -128.00 -2.23 -11.00 16 13 O -0.92 -2.85 13.37 -118.66 -1.59 -4.44 16 14 C -0.71 -14.50 3.69 22.27 0.08 -14.42 16 15 C 0.04 1.16 7.94 22.27 0.18 1.34 16 16 C -0.18 -10.03 8.44 22.27 0.19 -9.84 16 17 C 0.48 35.64 4.82 22.27 0.11 35.74 16 18 F -0.28 -33.65 16.66 44.97 0.75 -32.90 16 19 F -0.59 -64.51 15.31 44.97 0.69 -63.83 16 20 F -0.59 -66.23 15.31 44.97 0.69 -65.54 16 21 F -0.60 -67.84 15.31 44.97 0.69 -67.15 16 22 F -0.58 -62.31 15.32 44.97 0.69 -61.62 16 23 C -0.18 -10.56 8.62 22.27 0.19 -10.36 16 24 C 0.04 1.22 7.69 22.27 0.17 1.39 16 25 H 0.06 0.91 8.14 -2.38 -0.02 0.89 16 26 H 0.08 0.41 5.51 -2.39 -0.01 0.40 16 27 H 0.04 0.67 5.47 -2.39 -0.01 0.66 16 28 H 0.17 -4.45 8.14 -2.39 -0.02 -4.47 16 29 H 0.06 -0.49 8.14 -2.39 -0.02 -0.51 16 30 H 0.13 -3.79 6.46 -2.39 -0.02 -3.80 16 31 H 0.06 -0.35 8.14 -2.39 -0.02 -0.37 16 32 H 0.28 -14.16 8.14 -2.39 -0.02 -14.18 16 33 H 0.26 -12.62 6.35 -2.39 -0.02 -12.64 16 34 H 0.46 -12.13 8.96 -96.74 -0.87 -13.00 16 35 H 0.23 2.85 7.49 -2.91 -0.02 2.83 16 36 H 0.13 8.05 7.40 -2.91 -0.02 8.02 16 37 H 0.12 8.14 7.40 -2.91 -0.02 8.12 16 38 H 0.21 3.75 7.77 -2.91 -0.02 3.73 16 Total: -1.00 -315.73 334.84 1.13 -314.59 By element: Atomic # 1 Polarization: -26.65 SS G_CDS: -1.13 Total: -27.78 kcal Atomic # 6 Polarization: -13.20 SS G_CDS: 2.85 Total: -10.35 kcal Atomic # 7 Polarization: 17.33 SS G_CDS: -0.65 Total: 16.69 kcal Atomic # 8 Polarization: -4.65 SS G_CDS: -3.14 Total: -7.79 kcal Atomic # 9 Polarization: -294.55 SS G_CDS: 3.50 Total: -291.04 kcal Atomic # 16 Polarization: 5.99 SS G_CDS: -0.31 Total: 5.68 kcal Total: -315.73 1.13 -314.59 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. REAL300008120379.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 510.898 kcal (2) G-P(sol) polarization free energy of solvation -315.727 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 195.171 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.134 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -314.592 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.306 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.86 seconds