Wall clock time and date at job start Wed Jan 15 2020 13:46:18 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 1.50703 * 1 3 3 C 1.38402 * 119.36979 * 2 1 4 4 C 1.38287 * 119.52854 * 179.97438 * 3 2 1 5 5 C 1.40132 * 118.35658 * 359.97438 * 4 3 2 6 6 C 1.47038 * 120.62378 * 180.02562 * 5 4 3 7 7 O 1.22349 * 120.00058 * 354.17427 * 6 5 4 8 8 O 1.22355 * 119.99582 * 174.17053 * 6 5 4 9 9 C 1.40718 * 118.74335 * 0.02562 * 5 4 3 10 10 N 1.38131 * 119.83591 * 179.97438 * 9 5 4 11 11 C 1.46502 * 119.99833 * 185.55113 * 10 9 5 12 12 C 1.50694 * 109.47405 * 179.97438 * 11 10 9 13 13 C 1.38208 * 119.99946 * 270.27358 * 12 11 10 14 14 C 1.38261 * 120.00282 * 179.97438 * 13 12 11 15 15 C 1.38217 * 119.99640 * 359.97438 * 14 13 12 16 16 C 1.38254 * 120.00154 * 359.97438 * 15 14 13 17 Xx 1.81004 * 120.00144 * 179.97438 * 16 15 14 18 17 F 9.21678 * 102.59239 * 155.21169 * 5 1 2 19 18 F 1.61002 * 89.99952 * 314.99921 * 17 16 15 20 19 F 1.61002 * 89.99949 * 135.00262 * 17 16 15 21 20 F 1.61004 * 89.99647 * 45.00253 * 17 16 15 22 21 F 1.61000 * 89.99898 * 225.00076 * 17 16 15 23 22 C 1.38216 * 120.00049 * 359.81419 * 16 15 14 24 23 N 1.31851 * 119.36706 * 179.72669 * 2 1 3 25 24 H 1.09003 * 109.46986 * 270.27323 * 1 2 3 26 25 H 1.09004 * 109.47247 * 30.27226 * 1 2 3 27 26 H 1.08997 * 109.47374 * 150.27414 * 1 2 3 28 27 H 1.07999 * 120.22960 * 359.95398 * 3 2 1 29 28 H 1.08006 * 120.81561 * 179.97438 * 4 3 2 30 29 H 0.96996 * 120.00513 * 5.54326 * 10 9 5 31 30 H 1.09002 * 109.46582 * 299.99883 * 11 10 9 32 31 H 1.08998 * 109.47397 * 59.99467 * 11 10 9 33 32 H 1.07996 * 120.00265 * 359.97438 * 13 12 11 34 33 H 1.07993 * 120.00406 * 179.97438 * 14 13 12 35 34 H 1.08000 * 119.99885 * 179.97438 * 15 14 13 36 35 H 1.07996 * 120.00593 * 179.97438 * 23 16 15 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 1.5070 0.0000 0.0000 3 6 2.1858 1.2061 0.0000 4 6 3.5687 1.2100 0.0005 5 6 4.2377 -0.0214 0.0016 6 6 5.7070 -0.0755 0.0028 7 8 6.3572 0.9554 -0.1047 8 8 6.2794 -1.1514 0.1114 9 6 3.4766 -1.2050 0.0016 10 7 4.1128 -2.4311 0.0021 11 6 3.3292 -3.6628 -0.1207 12 6 4.2548 -4.8517 -0.0941 13 6 4.7865 -5.3401 -1.2726 14 6 5.6361 -6.4306 -1.2482 15 6 5.9541 -7.0320 -0.0451 16 6 5.4231 -6.5429 1.1340 17 9 6.2896 8.1347 -3.7689 18 9 5.6020 -8.7793 2.0475 19 9 6.0759 -5.8825 3.3714 20 9 7.3879 -7.3850 2.2734 21 9 4.2901 -7.2768 3.1454 22 6 4.5772 -5.4500 1.1100 23 7 2.1536 -1.1491 0.0055 24 1 -0.3633 0.0049 1.0277 25 1 -0.3634 0.8876 -0.5181 26 1 -0.3634 -0.8924 -0.5095 27 1 1.6393 2.1376 -0.0007 28 1 4.1194 2.1391 0.0001 29 1 5.0782 -2.4766 0.0836 30 1 2.6263 -3.7305 0.7096 31 1 2.7797 -3.6517 -1.0620 32 1 4.5384 -4.8699 -2.2127 33 1 6.0513 -6.8124 -2.1692 34 1 6.6175 -7.8841 -0.0260 35 1 4.1620 -5.0681 2.0309 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). 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 REAL300011087095.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:46:18 Heat of formation + Delta-G solvation = 301.716227 kcal Electronic energy + Delta-G solvation = -29254.967896 eV Core-core repulsion = 23841.487915 eV Total energy + Delta-G solvation = -5413.479980 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 335.091 amu Computer time = 3.54 seconds Orbital eigenvalues (eV) -46.24209 -46.10792 -46.00930 -45.92108 -41.67991 -41.18472 -39.64158 -39.23382 -37.27338 -35.01161 -33.96316 -33.39235 -32.78697 -31.46084 -28.79406 -27.10331 -24.30161 -23.74357 -23.54150 -22.62599 -20.91267 -18.68182 -18.09491 -17.69662 -17.59483 -17.45723 -16.83596 -16.55199 -16.41063 -16.30017 -16.16123 -16.08165 -15.94470 -15.92732 -15.57882 -15.55837 -15.39659 -15.28143 -15.17958 -15.09811 -14.72816 -14.48993 -14.33417 -14.07820 -13.97679 -13.60805 -13.56238 -13.33258 -13.09383 -12.86256 -12.85779 -11.16576 -11.12439 -11.01050 -10.72064 -10.47350 -10.44034 -10.38569 -10.13709 -10.13704 -10.13345 -9.71498 -8.54802 -6.34217 -6.22388 -4.08820 -1.05587 -0.76062 0.06802 0.52468 1.58189 2.32824 2.46171 2.59635 2.66251 3.13679 3.23249 3.39531 3.50020 3.54372 3.60182 3.94300 3.97424 4.08769 4.12243 4.27771 4.43099 4.45468 4.53593 4.63285 4.65901 4.81896 4.86478 4.89721 4.90178 5.10865 5.25633 5.46321 5.68517 6.33712 6.47666 7.16788 7.89308 8.19482 Molecular weight = 335.09amu Principal moments of inertia in cm(-1) A = 0.011923 B = 0.002462 C = 0.002249 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2347.919813 B =11370.011951 C =12445.063028 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.092 4.092 2 C 0.182 3.818 3 C -0.250 4.250 4 C -0.019 4.019 5 C -0.313 4.313 6 C 0.519 3.481 7 O -0.734 6.734 8 O -0.701 6.701 9 C 0.435 3.565 10 N -0.711 5.711 11 C 0.157 3.843 12 C -0.036 4.036 13 C -0.060 4.060 14 C -0.021 4.021 15 C -0.067 4.067 16 C 0.239 3.761 17 F -1.000 8.000 18 F 0.037 6.963 19 F 0.013 6.987 20 F 0.039 6.961 21 F 0.016 6.984 22 C -0.086 4.086 23 N -0.544 5.544 24 H 0.096 0.904 25 H 0.089 0.911 26 H 0.090 0.910 27 H 0.151 0.849 28 H 0.103 0.897 29 H 0.421 0.579 30 H 0.095 0.905 31 H 0.104 0.896 32 H 0.190 0.810 33 H 0.241 0.759 34 H 0.227 0.773 35 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.678 -83.159 19.694 86.711 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 -0.149 4.149 2 C 0.043 3.957 3 C -0.273 4.273 4 C -0.045 4.045 5 C -0.322 4.322 6 C 0.359 3.641 7 O -0.651 6.651 8 O -0.619 6.619 9 C 0.197 3.803 10 N -0.361 5.361 11 C 0.034 3.966 12 C -0.036 4.036 13 C -0.078 4.078 14 C -0.037 4.037 15 C -0.084 4.084 16 C 0.236 3.764 17 F -1.000 8.000 18 F 0.039 6.961 19 F 0.014 6.986 20 F 0.040 6.960 21 F 0.017 6.983 22 C -0.104 4.104 23 N -0.265 5.265 24 H 0.114 0.886 25 H 0.108 0.892 26 H 0.109 0.891 27 H 0.169 0.831 28 H 0.121 0.879 29 H 0.274 0.726 30 H 0.113 0.887 31 H 0.122 0.878 32 H 0.207 0.793 33 H 0.257 0.743 34 H 0.243 0.757 35 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -14.755 -84.074 19.655 87.592 hybrid contribution 1.386 1.391 1.432 2.431 sum -13.368 -82.683 21.088 86.370 Atomic orbital electron populations 1.20809 0.84948 1.04777 1.04410 1.21753 0.98448 0.86740 0.88775 1.21838 0.92902 1.00982 1.11545 1.21696 0.95486 0.97045 0.90262 1.22174 0.98881 0.94658 1.16533 1.17012 0.86480 0.85375 0.75197 1.90781 1.70228 1.41574 1.62550 1.90127 1.73345 1.33960 1.64441 1.18321 0.88009 0.85854 0.88114 1.45588 1.11767 1.00664 1.78032 1.20528 0.91665 0.78759 1.05607 1.20183 0.99133 0.96197 0.88134 1.22498 0.91508 0.93951 0.99798 1.22400 0.94782 0.92428 0.94094 1.22719 1.00552 1.03915 0.81215 1.29370 1.06901 0.93503 0.46664 2.00000 2.00000 2.00000 2.00000 1.99947 1.66208 1.51147 1.78840 1.99951 1.67476 1.56801 1.74322 1.99946 1.63628 1.53561 1.78836 1.99950 1.66570 1.57552 1.74215 1.21922 0.96565 0.90857 1.01067 1.67136 1.05857 1.29609 1.23910 0.88598 0.89211 0.89095 0.83121 0.87866 0.72639 0.88728 0.87833 0.79265 0.74271 0.75699 0.79216 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 76. 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 -0.09 -1.52 10.15 71.24 0.72 -0.80 16 2 C 0.18 5.19 6.78 42.60 0.29 5.48 16 3 C -0.25 -8.85 9.70 22.32 0.22 -8.64 16 4 C -0.02 -0.91 9.71 22.74 0.22 -0.69 16 5 C -0.31 -15.51 5.91 -19.90 -0.12 -15.63 16 6 C 0.52 32.13 7.98 70.13 0.56 32.69 16 7 O -0.73 -54.10 17.33 17.61 0.31 -53.79 16 8 O -0.70 -40.11 14.57 17.59 0.26 -39.86 16 9 C 0.44 15.57 7.48 133.74 1.00 16.58 16 10 N -0.71 -17.74 5.56 -348.14 -1.94 -19.67 16 11 C 0.16 1.08 5.81 85.63 0.50 1.57 16 12 C -0.04 0.18 5.25 -19.87 -0.10 0.07 16 13 C -0.06 0.66 9.70 22.27 0.22 0.88 16 14 C -0.02 0.41 10.05 22.27 0.22 0.64 16 15 C -0.07 1.43 8.62 22.27 0.19 1.62 16 16 C 0.24 -3.75 4.82 22.27 0.11 -3.64 16 17 F -1.00 -116.79 27.15 44.97 1.22 -115.57 16 18 F 0.04 -0.66 17.50 44.97 0.79 0.13 16 19 F 0.01 -0.09 17.49 44.97 0.79 0.69 16 20 F 0.04 -0.53 17.50 44.97 0.79 0.25 16 21 F 0.02 -0.20 17.50 44.97 0.79 0.59 16 22 C -0.09 0.85 8.28 22.27 0.18 1.03 16 23 N -0.54 -15.85 9.46 -180.53 -1.71 -17.56 16 24 H 0.10 1.26 8.14 -2.39 -0.02 1.24 16 25 H 0.09 1.29 8.07 -2.38 -0.02 1.27 16 26 H 0.09 1.19 8.14 -2.39 -0.02 1.17 16 27 H 0.15 4.48 8.06 -2.91 -0.02 4.46 16 28 H 0.10 5.47 7.74 -2.91 -0.02 5.45 16 29 H 0.42 12.76 4.96 -94.52 -0.47 12.29 16 30 H 0.09 0.46 8.09 -2.39 -0.02 0.44 16 31 H 0.10 0.55 8.09 -2.39 -0.02 0.53 16 32 H 0.19 -2.12 8.06 -2.91 -0.02 -2.14 16 33 H 0.24 -6.48 8.06 -2.91 -0.02 -6.50 16 34 H 0.23 -6.47 7.40 -2.91 -0.02 -6.49 16 35 H 0.19 -1.95 7.40 -2.91 -0.02 -1.97 16 Total: -1.00 -208.68 346.49 4.80 -203.88 By element: Atomic # 1 Polarization: 10.44 SS G_CDS: -0.70 Total: 9.73 kcal Atomic # 6 Polarization: 26.96 SS G_CDS: 4.21 Total: 31.17 kcal Atomic # 7 Polarization: -33.59 SS G_CDS: -3.64 Total: -37.24 kcal Atomic # 8 Polarization: -94.21 SS G_CDS: 0.56 Total: -93.65 kcal Atomic # 9 Polarization: -118.27 SS G_CDS: 4.37 Total: -113.90 kcal Total: -208.68 4.80 -203.88 kcal The number of atoms in the molecule is 35 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. REAL300011087095.mol2 36 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 505.600 kcal (2) G-P(sol) polarization free energy of solvation -208.679 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 296.921 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.795 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -203.884 kcal (6) G-S(sol) free energy of system = (1) + (5) 301.716 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.54 seconds