Wall clock time and date at job start Wed Jan 15 2020 10:19:14 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 N 1.46895 * 1 3 3 C 1.46898 * 111.00143 * 2 1 4 4 C 1.50705 * 109.46846 * 293.95101 * 3 2 1 5 5 C 1.38210 * 119.99945 * 270.27228 * 4 3 2 6 6 C 1.38253 * 120.00181 * 179.97438 * 5 4 3 7 7 C 1.38218 * 119.99882 * 359.97438 * 6 5 4 8 8 C 1.38253 * 120.00098 * 359.97219 * 7 6 5 9 Xx 1.80997 * 120.00364 * 179.97438 * 8 7 6 10 9 F 7.25783 * 53.94263 * 330.77751 * 2 1 3 11 10 F 1.61003 * 90.00019 * 315.00491 * 9 8 7 12 11 F 1.61001 * 89.99883 * 135.00005 * 9 8 7 13 12 F 1.61002 * 89.99728 * 45.00453 * 9 8 7 14 13 F 1.60995 * 90.00082 * 225.00287 * 9 8 7 15 14 C 1.38221 * 119.99896 * 359.81840 * 8 7 6 16 15 C 1.46901 * 110.99855 * 123.95113 * 2 1 3 17 16 C 1.50702 * 109.47522 * 66.04642 * 16 2 1 18 17 N 1.31629 * 119.72535 * 263.09550 * 17 16 2 19 18 C 1.31982 * 121.89515 * 179.97438 * 18 17 16 20 19 C 1.38335 * 121.10835 * 0.02562 * 19 18 17 21 20 C 1.38356 * 119.31993 * 359.97438 * 20 19 18 22 21 C 1.39700 * 119.72651 * 82.81599 * 17 16 2 23 22 C 1.47539 * 120.57035 * 0.24508 * 22 17 16 24 23 O 1.22298 * 119.99394 * 173.01513 * 23 22 17 25 24 O 1.22291 * 120.00412 * 353.01768 * 23 22 17 26 25 H 1.09002 * 109.47021 * 60.00879 * 1 2 3 27 26 H 1.09005 * 109.47148 * 179.97438 * 1 2 3 28 27 H 1.08996 * 109.47574 * 300.00514 * 1 2 3 29 28 H 1.08994 * 109.47657 * 53.94791 * 3 2 1 30 29 H 1.09001 * 109.47291 * 173.95542 * 3 2 1 31 30 H 1.08005 * 119.99867 * 359.97438 * 5 4 3 32 31 H 1.08001 * 120.00304 * 179.97438 * 6 5 4 33 32 H 1.07995 * 120.00132 * 179.97438 * 7 6 5 34 33 H 1.07995 * 120.00496 * 179.97438 * 15 8 7 35 34 H 1.09004 * 109.47268 * 186.05208 * 16 2 1 36 35 H 1.09003 * 109.47297 * 306.04314 * 16 2 1 37 36 H 1.07996 * 119.44440 * 179.97438 * 19 18 17 38 37 H 1.08001 * 120.33718 * 179.97438 * 20 19 18 39 38 H 1.08004 * 120.86441 * 179.97438 * 21 20 19 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 7 1.4690 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0470 -1.2985 5 6 2.4911 1.9601 -2.3816 6 6 2.1621 2.5794 -3.5730 7 6 0.9786 3.2852 -3.6812 8 6 0.1236 3.3712 -2.5982 9 9 -2.8030 5.1207 -2.8645 10 9 -0.6432 5.4951 -3.4755 11 9 -2.2087 3.0968 -2.0036 12 9 -1.7082 3.6047 -4.1659 13 9 -1.1436 4.9871 -1.3131 14 6 0.4505 2.7484 -1.4084 15 6 1.9954 -0.7659 1.1376 16 6 1.6369 -2.2204 0.9731 17 7 0.5772 -2.7048 1.5855 18 6 0.2237 -3.9712 1.4710 19 6 0.9581 -4.8510 0.6963 20 6 2.0814 -4.3929 0.0311 21 6 2.4286 -3.0421 0.1670 22 6 3.6160 -2.4995 -0.5203 23 8 4.3729 -3.2512 -1.1184 24 8 3.8433 -1.2982 -0.4921 25 1 -0.3633 0.5137 -0.8901 26 1 -0.3634 -1.0277 -0.0005 27 1 -0.3634 0.5139 0.8899 28 1 1.5611 1.9274 0.8308 29 1 3.0797 1.3444 0.1082 30 1 3.4157 1.4083 -2.2972 31 1 2.8297 2.5118 -4.4192 32 1 0.7217 3.7693 -4.6117 33 1 -0.2171 2.8159 -0.5622 34 1 3.0797 -0.6610 1.1758 35 1 1.5611 -0.3871 2.0629 36 1 -0.6533 -4.3268 1.9915 37 1 0.6577 -5.8850 0.6116 38 1 2.6733 -5.0582 -0.5801 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). 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 REAL300010613801.mol2 39 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 10:19:14 Heat of formation + Delta-G solvation = 293.733044 kcal Electronic energy + Delta-G solvation = -33419.479708 eV Core-core repulsion = 27850.115932 eV Total energy + Delta-G solvation = -5569.363776 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.107 amu Computer time = 5.53 seconds Orbital eigenvalues (eV) -44.33417 -44.19199 -44.14083 -44.04917 -43.47927 -41.45252 -41.07973 -38.87751 -38.17622 -34.81454 -33.74231 -33.07177 -32.41340 -32.01513 -28.49272 -28.01435 -25.18452 -24.45417 -23.91041 -22.50841 -21.81145 -20.60119 -18.18974 -17.54625 -17.44026 -17.18067 -16.96334 -16.75556 -16.02030 -15.72674 -15.39422 -15.32808 -15.17935 -15.04822 -14.96788 -14.91580 -14.73028 -14.50880 -14.28842 -14.16054 -14.11399 -14.05644 -14.03833 -13.97758 -13.85667 -13.70600 -13.57155 -13.54639 -13.28478 -12.99353 -12.92715 -12.71167 -12.55435 -12.39560 -12.23222 -11.88366 -11.35872 -10.71350 -10.68158 -10.62624 -10.56912 -10.01135 -9.90969 -9.77290 -9.37643 -9.13423 -5.21024 -4.75485 -3.11436 -0.62925 -0.45473 0.08290 0.34276 1.93810 2.64414 2.75789 2.97822 3.22348 3.45715 3.50562 3.53844 3.67310 3.78277 3.90437 3.95474 4.04462 4.17073 4.26184 4.28088 4.33061 4.37649 4.45260 4.54166 4.65068 4.69768 4.77225 4.81738 4.88246 4.94933 5.06777 5.11231 5.16466 5.28681 5.48092 5.83557 6.08062 6.16058 7.04852 8.12254 8.53981 Molecular weight = 349.11amu Principal moments of inertia in cm(-1) A = 0.015800 B = 0.003185 C = 0.002914 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1771.769635 B = 8788.752190 C = 9607.490906 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.024 3.976 2 N -0.524 5.524 3 C 0.099 3.901 4 C -0.011 4.011 5 C -0.071 4.071 6 C -0.031 4.031 7 C -0.107 4.107 8 C 0.329 3.671 9 F -0.221 7.221 10 F -0.155 7.155 11 F -0.164 7.164 12 F -0.158 7.158 13 F -0.164 7.164 14 C -0.112 4.112 15 C 0.126 3.874 16 C 0.151 3.849 17 N -0.502 5.502 18 C 0.095 3.905 19 C -0.173 4.173 20 C -0.065 4.065 21 C -0.207 4.207 22 C 0.513 3.487 23 O -0.741 6.741 24 O -0.664 6.664 25 H 0.068 0.932 26 H 0.050 0.950 27 H 0.038 0.962 28 H 0.070 0.930 29 H 0.109 0.891 30 H 0.175 0.825 31 H 0.224 0.776 32 H 0.193 0.807 33 H 0.172 0.828 34 H 0.100 0.900 35 H 0.047 0.953 36 H 0.194 0.806 37 H 0.171 0.829 38 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.224 5.996 -0.635 6.837 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 -0.124 4.124 2 N -0.248 5.248 3 C -0.027 4.027 4 C -0.012 4.012 5 C -0.088 4.088 6 C -0.047 4.047 7 C -0.124 4.124 8 C 0.324 3.676 9 F -0.221 7.221 10 F -0.153 7.153 11 F -0.163 7.163 12 F -0.157 7.157 13 F -0.163 7.163 14 C -0.130 4.130 15 C -0.001 4.001 16 C 0.013 3.987 17 N -0.213 5.213 18 C -0.062 4.062 19 C -0.193 4.193 20 C -0.092 4.092 21 C -0.211 4.211 22 C 0.351 3.649 23 O -0.661 6.661 24 O -0.579 6.579 25 H 0.086 0.914 26 H 0.069 0.931 27 H 0.056 0.944 28 H 0.088 0.912 29 H 0.127 0.873 30 H 0.192 0.808 31 H 0.241 0.759 32 H 0.210 0.790 33 H 0.189 0.811 34 H 0.118 0.882 35 H 0.064 0.936 36 H 0.211 0.789 37 H 0.189 0.811 38 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges -3.196 6.479 -0.704 7.259 hybrid contribution -1.248 0.096 0.175 1.264 sum -4.444 6.575 -0.529 7.954 Atomic orbital electron populations 1.22467 0.87571 1.01713 1.00615 1.61561 1.06984 1.12419 1.43853 1.21158 1.02696 0.87109 0.91768 1.20008 0.88372 0.94214 0.98579 1.22129 1.00953 0.94574 0.91188 1.22006 0.90729 0.91811 1.00196 1.22211 0.89804 1.00865 0.99529 1.27713 0.51287 0.90960 0.97620 2.00000 1.96478 1.95869 1.29793 1.99918 1.77474 1.90831 1.47125 1.99920 1.96593 1.76617 1.43124 1.99918 1.91901 1.98898 1.24951 1.99920 1.98297 1.97587 1.20496 1.21694 0.97334 0.96547 0.97470 1.20833 1.01909 0.86733 0.90670 1.21354 0.89398 0.96617 0.91318 1.67500 1.15243 1.16471 1.22046 1.23420 0.99338 0.88089 0.95368 1.22408 0.95352 1.03018 0.98513 1.21998 0.96080 0.94670 0.96407 1.23061 1.01360 0.95905 1.00806 1.16936 0.82692 0.86176 0.79133 1.90689 1.54889 1.65425 1.55112 1.90543 1.79020 1.19191 1.69144 0.91375 0.93071 0.94389 0.91215 0.87272 0.80784 0.75924 0.79001 0.81078 0.88217 0.93555 0.78916 0.81121 0.85830 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 94. 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 0.02 0.72 8.96 127.69 1.14 1.87 16 2 N -0.52 -17.04 4.06 -931.65 -3.78 -20.83 16 3 C 0.10 2.40 5.12 85.56 0.44 2.84 16 4 C -0.01 -0.22 4.88 -19.86 -0.10 -0.32 16 5 C -0.07 -1.15 9.70 22.27 0.22 -0.94 16 6 C -0.03 -0.31 10.05 22.27 0.22 -0.09 16 7 C -0.11 -1.56 8.62 22.27 0.19 -1.37 16 8 C 0.33 7.37 4.82 22.27 0.11 7.47 16 9 F -0.22 -9.50 16.66 44.97 0.75 -8.75 16 10 F -0.15 -5.06 15.31 44.97 0.69 -4.37 16 11 F -0.16 -5.93 15.31 44.97 0.69 -5.24 16 12 F -0.16 -5.38 15.32 44.97 0.69 -4.69 16 13 F -0.16 -5.72 15.31 44.97 0.69 -5.03 16 14 C -0.11 -2.33 6.54 22.27 0.15 -2.19 16 15 C 0.13 4.64 4.24 85.56 0.36 5.00 16 16 C 0.15 6.18 5.39 42.94 0.23 6.41 16 17 N -0.50 -17.84 9.58 -182.72 -1.75 -19.59 16 18 C 0.09 2.76 11.17 84.69 0.95 3.70 16 19 C -0.17 -5.21 10.10 22.32 0.23 -4.98 16 20 C -0.07 -2.69 9.72 22.76 0.22 -2.47 16 21 C -0.21 -9.90 5.89 -20.01 -0.12 -10.02 16 22 C 0.51 30.02 7.93 70.28 0.56 30.57 16 23 O -0.74 -49.11 17.34 17.79 0.31 -48.80 16 24 O -0.66 -37.51 13.76 17.81 0.24 -37.27 16 25 H 0.07 1.85 6.16 -2.39 -0.01 1.84 16 26 H 0.05 1.72 6.65 -2.38 -0.02 1.70 16 27 H 0.04 0.99 8.14 -2.39 -0.02 0.98 16 28 H 0.07 1.38 8.06 -2.39 -0.02 1.36 16 29 H 0.11 2.79 7.88 -2.39 -0.02 2.77 16 30 H 0.17 3.16 8.06 -2.91 -0.02 3.14 16 31 H 0.22 0.32 8.06 -2.91 -0.02 0.30 16 32 H 0.19 2.23 7.40 -2.91 -0.02 2.21 16 33 H 0.17 3.61 7.38 -2.91 -0.02 3.59 16 34 H 0.10 4.19 5.69 -2.38 -0.01 4.18 16 35 H 0.05 1.51 8.12 -2.39 -0.02 1.49 16 36 H 0.19 3.73 8.06 -2.91 -0.02 3.71 16 37 H 0.17 3.54 8.06 -2.91 -0.02 3.52 16 38 H 0.12 5.23 7.75 -2.91 -0.02 5.21 16 Total: -1.00 -86.12 341.24 3.04 -83.09 By element: Atomic # 1 Polarization: 36.26 SS G_CDS: -0.28 Total: 35.98 kcal Atomic # 6 Polarization: 30.71 SS G_CDS: 4.80 Total: 35.51 kcal Atomic # 7 Polarization: -34.88 SS G_CDS: -5.53 Total: -40.42 kcal Atomic # 8 Polarization: -86.62 SS G_CDS: 0.55 Total: -86.07 kcal Atomic # 9 Polarization: -31.60 SS G_CDS: 3.50 Total: -28.09 kcal Total: -86.12 3.04 -83.09 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. REAL300010613801.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 376.818 kcal (2) G-P(sol) polarization free energy of solvation -86.125 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 290.694 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.039 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -83.085 kcal (6) G-S(sol) free energy of system = (1) + (5) 293.733 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.53 seconds