Wall clock time and date at job start Tue Jan 14 2020 13:50:48 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 1.52996 * 1 3 3 C 1.53193 * 109.58632 * 2 1 4 4 C 1.53042 * 109.31310 * 65.15442 * 3 2 1 5 5 C 1.53045 * 109.53954 * 61.36114 * 4 3 2 6 6 C 1.50697 * 109.49899 * 178.68719 * 5 4 3 7 7 O 1.21916 * 120.00343 * 149.99867 * 6 5 4 8 8 O 1.21923 * 119.99592 * 330.00243 * 6 5 4 9 9 C 1.53195 * 109.31186 * 298.63796 * 5 4 3 10 10 N 1.46920 * 108.77431 * 54.63552 * 9 5 4 11 11 C 1.34780 * 120.63232 * 126.41479 * 10 9 5 12 12 O 1.21586 * 119.99990 * 175.70189 * 11 10 9 13 13 N 1.34781 * 119.99847 * 355.70407 * 11 10 9 14 14 C 1.39942 * 119.99937 * 187.02725 * 13 11 10 15 15 C 1.38844 * 120.07092 * 33.57391 * 14 13 11 16 16 C 1.38135 * 119.92788 * 179.97438 * 15 14 13 17 17 C 1.38252 * 120.06941 * 0.02921 * 16 15 14 18 18 C 1.38293 * 120.14392 * 359.97438 * 17 16 15 19 Xx 1.81005 * 119.96679 * 179.97438 * 18 17 16 20 19 F 9.92736 * 84.40212 * 290.78408 * 7 1 2 21 20 F 1.60996 * 89.99855 * 314.99805 * 19 18 17 22 21 F 1.60993 * 90.00028 * 135.00129 * 19 18 17 23 22 F 1.60991 * 90.00034 * 44.99851 * 19 18 17 24 23 F 1.61000 * 89.99849 * 224.99939 * 19 18 17 25 24 C 1.38096 * 120.07107 * 359.70452 * 18 17 16 26 25 H 1.08999 * 109.47236 * 300.71079 * 1 2 3 27 26 H 1.08999 * 109.47081 * 60.70675 * 1 2 3 28 27 H 1.08997 * 109.47347 * 180.70740 * 1 2 3 29 28 H 1.08996 * 109.58642 * 239.57268 * 2 1 3 30 29 H 1.09000 * 109.49723 * 185.09984 * 3 2 1 31 30 H 1.08992 * 109.49811 * 305.19759 * 3 2 1 32 31 H 1.08993 * 109.46224 * 181.38093 * 4 3 2 33 32 H 1.09001 * 109.45618 * 301.34411 * 4 3 2 34 33 H 1.08996 * 109.49811 * 58.62040 * 5 4 3 35 34 H 1.08998 * 109.58465 * 174.42437 * 9 5 4 36 35 H 1.09001 * 109.58681 * 294.84897 * 9 5 4 37 36 H 0.97003 * 119.99676 * 7.02288 * 13 11 10 38 37 H 1.08003 * 120.03478 * 359.96002 * 15 14 13 39 38 H 1.08004 * 119.96211 * 179.97438 * 16 15 14 40 39 H 1.08011 * 119.92535 * 179.97438 * 17 16 15 41 40 H 1.07999 * 120.03831 * 180.02562 * 25 18 17 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 2.0435 1.4433 0.0000 4 6 1.6414 2.1236 1.3106 5 6 2.2800 1.3836 2.4883 6 6 1.9098 2.0733 3.7761 7 8 1.8156 1.4296 4.8072 8 8 1.7043 3.2751 3.7867 9 6 1.7691 -0.0603 2.5165 10 7 2.0225 -0.6772 1.2073 11 6 2.6936 -1.8424 1.1156 12 8 2.8292 -2.3824 0.0346 13 7 3.2143 -2.4091 2.2220 14 6 4.0343 -3.5376 2.1105 15 6 4.8677 -3.6860 1.0099 16 6 5.6763 -4.8008 0.9031 17 6 5.6558 -5.7686 1.8902 18 6 4.8269 -5.6238 2.9876 19 9 4.7825 -8.0239 5.4236 20 9 4.7528 -8.0398 3.1470 21 9 4.8540 -5.7483 5.4067 22 9 6.4124 -6.9447 4.2562 23 9 3.1944 -6.8434 4.2975 24 6 4.0210 -4.5084 3.1037 25 1 -0.3633 0.5248 0.8835 26 1 -0.3633 0.5028 -0.8962 27 1 -0.3634 -1.0275 0.0127 28 1 1.8953 -0.5201 -0.8855 29 1 3.1297 1.4430 -0.0913 30 1 1.6075 1.9845 -0.8396 31 1 1.9844 3.1581 1.3029 32 1 0.5565 2.1016 1.4132 33 1 3.3639 1.3843 2.3738 34 1 2.2943 -0.6187 3.2913 35 1 0.6986 -0.0652 2.7216 36 1 3.0207 -2.0346 3.0957 37 1 4.8835 -2.9307 0.2381 38 1 6.3244 -4.9170 0.0470 39 1 6.2887 -6.6396 1.8041 40 1 3.3741 -4.3956 3.9611 RHF calculation, no. of doubly occupied orbitals= 68 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). 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 REAL300013493722.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:50:48 Heat of formation + Delta-G solvation = 221.145112 kcal Electronic energy + Delta-G solvation = -34885.219963 eV Core-core repulsion = 29094.941009 eV Total energy + Delta-G solvation = -5790.278955 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 11.43 seconds Orbital eigenvalues (eV) -44.58803 -44.35092 -43.78717 -43.68266 -43.60607 -42.44451 -40.98267 -39.86519 -38.40166 -36.36165 -35.01915 -34.00121 -33.18279 -32.49736 -30.91182 -28.85858 -25.76431 -24.86826 -24.24214 -23.97914 -21.97466 -20.64374 -19.79265 -19.33918 -18.54224 -17.85797 -17.22162 -16.90546 -16.49532 -16.37125 -15.84585 -15.83321 -15.65450 -15.41372 -15.33106 -15.19826 -14.99555 -14.82613 -14.76391 -14.37452 -14.26548 -14.18501 -14.11320 -14.00351 -13.92104 -13.82596 -13.50564 -13.43651 -13.40725 -13.29515 -13.22942 -13.07993 -13.02708 -12.47207 -12.22185 -12.13207 -12.05422 -11.96659 -11.75408 -11.42140 -11.33254 -11.09289 -10.75478 -10.34950 -10.25259 -10.03346 -9.68321 -9.44011 -5.23259 -4.84029 -3.07977 -0.66285 -0.50207 1.16443 1.62501 2.08116 2.31565 2.81608 3.02443 3.12526 3.29892 3.57642 3.65757 3.70971 3.81250 3.96010 4.05666 4.14245 4.16613 4.35211 4.41630 4.43959 4.52236 4.58635 4.67928 4.71337 4.76707 4.79661 4.89033 4.97083 5.03462 5.04928 5.16409 5.23096 5.28923 5.38848 5.50041 5.67321 6.43065 7.09646 8.03467 8.32441 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.014520 B = 0.002924 C = 0.002639 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1927.946789 B = 9572.191798 C =10608.015919 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.151 3.849 3 C -0.116 4.116 4 C -0.093 4.093 5 C -0.150 4.150 6 C 0.475 3.525 7 O -0.734 6.734 8 O -0.734 6.734 9 C 0.145 3.855 10 N -0.606 5.606 11 C 0.715 3.285 12 O -0.582 6.582 13 N -0.682 5.682 14 C 0.228 3.772 15 C -0.100 4.100 16 C -0.003 4.003 17 C -0.119 4.119 18 C 0.377 3.623 19 F -0.071 7.071 20 F -0.110 7.110 21 F -0.217 7.217 22 F -0.239 7.239 23 F -0.233 7.233 24 C -0.167 4.167 25 H 0.045 0.955 26 H 0.094 0.906 27 H 0.057 0.943 28 H 0.116 0.884 29 H 0.070 0.930 30 H 0.105 0.895 31 H 0.051 0.949 32 H 0.053 0.947 33 H 0.078 0.922 34 H 0.082 0.918 35 H 0.062 0.938 36 H 0.422 0.578 37 H 0.182 0.818 38 H 0.240 0.760 39 H 0.199 0.801 40 H 0.172 0.828 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.912 -13.780 -18.188 24.151 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 -0.219 4.219 2 C 0.049 3.951 3 C -0.154 4.154 4 C -0.131 4.131 5 C -0.171 4.171 6 C 0.313 3.687 7 O -0.653 6.653 8 O -0.652 6.652 9 C 0.022 3.978 10 N -0.340 5.340 11 C 0.418 3.582 12 O -0.461 6.461 13 N -0.331 5.331 14 C 0.131 3.869 15 C -0.120 4.120 16 C -0.020 4.020 17 C -0.138 4.138 18 C 0.371 3.629 19 F -0.071 7.071 20 F -0.109 7.109 21 F -0.216 7.216 22 F -0.237 7.237 23 F -0.231 7.231 24 C -0.188 4.188 25 H 0.064 0.936 26 H 0.112 0.888 27 H 0.076 0.924 28 H 0.134 0.866 29 H 0.089 0.911 30 H 0.123 0.877 31 H 0.070 0.930 32 H 0.072 0.928 33 H 0.096 0.904 34 H 0.100 0.900 35 H 0.081 0.919 36 H 0.263 0.737 37 H 0.199 0.801 38 H 0.256 0.744 39 H 0.216 0.784 40 H 0.189 0.811 Dipole moment (debyes) X Y Z Total from point charges 7.814 -13.798 -18.660 24.488 hybrid contribution -0.523 -0.463 2.587 2.680 sum 7.291 -14.261 -16.073 22.691 Atomic orbital electron populations 1.22154 0.94267 1.02286 1.03196 1.21357 0.94727 0.92530 0.86448 1.21947 1.01783 0.94467 0.97164 1.21246 0.99802 0.98763 0.93309 1.22182 1.01043 0.95968 0.97955 1.19132 0.75969 0.85714 0.87844 1.90593 1.64539 1.71436 1.38691 1.90595 1.62709 1.21563 1.90371 1.21214 1.00754 0.92624 0.83211 1.47616 1.56894 1.20920 1.08616 1.15635 0.78316 0.80788 0.83503 1.90901 1.65195 1.63683 1.26340 1.43036 1.50925 1.28031 1.11107 1.17082 0.91915 0.84654 0.93295 1.22132 0.91853 1.00896 0.97110 1.21910 0.97343 0.87214 0.95511 1.22369 0.98821 1.04278 0.88288 1.26866 1.03513 0.70459 0.62038 1.99962 1.98466 1.14440 1.94188 1.99951 1.13495 1.97763 1.99711 1.99914 1.99376 1.26114 1.96159 1.99927 1.59372 1.70821 1.93627 1.99932 1.70684 1.68937 1.83549 1.21195 1.03370 0.89767 1.04481 0.93626 0.88756 0.92413 0.86633 0.91116 0.87710 0.93025 0.92839 0.90392 0.90030 0.91934 0.73699 0.80063 0.74440 0.78442 0.81074 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 194. 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 -3.42 9.03 71.98 0.65 -2.77 16 2 C 0.15 3.42 3.20 44.97 0.14 3.56 16 3 C -0.12 -2.73 5.55 30.67 0.17 -2.56 16 4 C -0.09 -3.30 4.58 30.62 0.14 -3.16 16 5 C -0.15 -6.27 2.80 -11.46 -0.03 -6.30 16 6 C 0.47 28.43 7.55 71.23 0.54 28.97 16 7 O -0.73 -48.25 17.20 19.07 0.33 -47.93 16 8 O -0.73 -49.66 17.05 19.04 0.32 -49.33 16 9 C 0.15 4.92 4.80 86.36 0.41 5.34 16 10 N -0.61 -15.83 2.68 -812.90 -2.18 -18.01 16 11 C 0.71 17.10 8.01 179.05 1.43 18.54 16 12 O -0.58 -14.34 13.56 -3.99 -0.05 -14.39 16 13 N -0.68 -14.10 5.25 -317.17 -1.67 -15.76 16 14 C 0.23 3.81 6.26 38.15 0.24 4.05 16 15 C -0.10 -1.03 8.65 22.39 0.19 -0.84 16 16 C 0.00 -0.01 10.04 22.25 0.22 0.21 16 17 C -0.12 -1.17 8.62 22.29 0.19 -0.98 16 18 C 0.38 7.48 4.82 22.25 0.11 7.58 16 19 F -0.07 -2.67 16.66 44.97 0.75 -1.92 16 20 F -0.11 -3.15 15.31 44.97 0.69 -2.46 16 21 F -0.22 -7.84 15.30 44.97 0.69 -7.16 16 22 F -0.24 -7.52 15.31 44.97 0.69 -6.83 16 23 F -0.23 -8.13 15.32 44.97 0.69 -7.44 16 24 C -0.17 -3.21 8.53 22.39 0.19 -3.02 16 25 H 0.04 1.17 5.72 -2.39 -0.01 1.16 16 26 H 0.09 1.52 8.14 -2.39 -0.02 1.50 16 27 H 0.06 1.22 8.14 -2.39 -0.02 1.20 16 28 H 0.12 2.34 7.03 -2.39 -0.02 2.32 16 29 H 0.07 1.61 8.14 -2.39 -0.02 1.59 16 30 H 0.10 1.89 8.14 -2.39 -0.02 1.87 16 31 H 0.05 2.03 7.81 -2.39 -0.02 2.01 16 32 H 0.05 1.95 6.49 -2.39 -0.02 1.94 16 33 H 0.08 3.11 8.14 -2.39 -0.02 3.09 16 34 H 0.08 2.68 5.48 -2.39 -0.01 2.67 16 35 H 0.06 2.28 7.50 -2.39 -0.02 2.26 16 36 H 0.42 8.99 6.29 -92.71 -0.58 8.41 16 37 H 0.18 1.88 6.49 -2.91 -0.02 1.86 16 38 H 0.24 -1.64 8.06 -2.91 -0.02 -1.66 16 39 H 0.20 1.28 7.39 -2.90 -0.02 1.26 16 40 H 0.17 3.69 7.39 -2.91 -0.02 3.67 16 Total: -1.00 -91.46 342.41 4.00 -87.46 By element: Atomic # 1 Polarization: 36.00 SS G_CDS: -0.86 Total: 35.13 kcal Atomic # 6 Polarization: 44.03 SS G_CDS: 4.60 Total: 48.63 kcal Atomic # 7 Polarization: -29.93 SS G_CDS: -3.84 Total: -33.77 kcal Atomic # 8 Polarization: -112.25 SS G_CDS: 0.60 Total: -111.65 kcal Atomic # 9 Polarization: -29.31 SS G_CDS: 3.50 Total: -25.81 kcal Total: -91.46 4.00 -87.46 kcal The number of atoms in the molecule is 40 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. REAL300013493722.mol2 41 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 308.607 kcal (2) G-P(sol) polarization free energy of solvation -91.463 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.144 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.001 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -87.462 kcal (6) G-S(sol) free energy of system = (1) + (5) 221.145 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.44 seconds