Wall clock time and date at job start Fri Jan 17 2020 00:07:28 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= 0 * 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 1.21925 * 120.00246 * 2 1 4 4 C 1.50701 * 119.99943 * 179.97438 * 2 1 3 5 5 N 1.46896 * 109.47239 * 150.00375 * 4 2 1 6 6 H 1.00896 * 109.47426 * 54.99809 * 5 4 2 7 7 H 1.00903 * 109.47070 * 175.00005 * 5 4 2 8 8 C 1.46905 * 109.46953 * 294.99991 * 5 4 2 9 9 C 1.50699 * 109.47197 * 180.02562 * 8 5 4 10 10 C 1.37951 * 120.06406 * 259.72542 * 9 8 5 11 11 C 1.38384 * 120.12353 * 179.72055 * 10 9 8 12 12 C 1.38344 * 120.24680 * 0.55364 * 11 10 9 13 13 C 1.37999 * 120.12131 * 359.72170 * 12 11 10 14 14 C 1.39369 * 119.87509 * 0.02562 * 13 12 11 15 Xx 1.57002 * 120.12216 * 180.02562 * 14 13 12 16 15 O 1.41995 * 119.99843 * 179.97438 * 15 14 13 17 16 O 1.42000 * 120.00134 * 359.97223 * 15 14 13 18 17 C 1.50703 * 109.47064 * 270.00258 * 4 2 1 19 18 C 1.38233 * 119.99662 * 279.72368 * 18 4 2 20 19 C 1.38245 * 119.99474 * 179.74348 * 19 18 4 21 20 C 1.38226 * 120.00158 * 0.55315 * 20 19 18 22 21 C 1.50694 * 120.00220 * 179.72231 * 21 20 19 23 22 F 1.39903 * 109.47336 * 269.97892 * 22 21 20 24 23 F 1.39904 * 109.46907 * 29.97860 * 22 21 20 25 24 F 1.39898 * 109.47283 * 149.97827 * 22 21 20 26 25 C 1.38236 * 119.99888 * 359.70054 * 21 20 19 27 26 C 1.38231 * 120.00182 * 0.02562 * 26 21 20 28 27 H 1.09002 * 109.47060 * 30.00221 * 4 2 1 29 28 H 1.09000 * 109.47091 * 299.99997 * 8 5 4 30 29 H 1.08996 * 109.47316 * 60.00258 * 8 5 4 31 30 H 1.08009 * 119.93553 * 0.02562 * 10 9 8 32 31 H 1.08003 * 119.87884 * 180.27833 * 11 10 9 33 32 H 1.08004 * 119.94216 * 179.74663 * 12 11 10 34 33 H 1.07998 * 120.06343 * 179.97438 * 13 12 11 35 34 H 0.96697 * 114.00085 * 179.97438 * 16 15 14 36 35 H 0.96696 * 114.00058 * 180.02562 * 17 15 14 37 36 H 1.07997 * 120.00576 * 0.02562 * 19 18 4 38 37 H 1.08002 * 119.99488 * 180.27631 * 20 19 18 39 38 H 1.08000 * 120.00058 * 179.97438 * 26 21 20 40 39 H 1.08003 * 120.00511 * 179.97438 * 27 26 21 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 3.2563 -1.1298 -0.6919 6 1 3.7668 -0.3704 -0.2669 7 1 3.7959 -1.9794 -0.6203 8 6 3.0111 -0.8232 -2.1075 9 6 4.3279 -0.6440 -2.8181 10 6 4.8080 0.6237 -3.0742 11 6 6.0199 0.7897 -3.7215 12 6 6.7509 -0.3131 -4.1255 13 6 6.2775 -1.5858 -3.8796 14 6 5.0602 -1.7589 -3.2234 15 8 3.2761 -3.3776 -2.2708 16 8 5.2648 -4.3381 -3.3531 17 6 2.2238 -1.7395 1.4216 18 6 3.2656 -1.1837 2.1404 19 6 3.4926 -1.5783 3.4457 20 6 2.6851 -2.5371 4.0283 21 6 2.9364 -2.9718 5.4491 22 9 3.8247 -4.0527 5.4559 23 9 3.4899 -1.9089 6.1710 24 9 1.7282 -3.3575 6.0395 25 6 1.6466 -3.0967 3.3077 26 6 1.4160 -2.6980 2.0044 27 1 1.3836 -2.0650 -0.5130 28 1 2.4596 -1.6437 -2.5667 29 1 2.4283 0.0945 -2.1849 30 1 4.2394 1.4882 -2.7645 31 1 6.3942 1.7839 -3.9160 32 1 7.6942 -0.1778 -4.6339 33 1 6.8488 -2.4461 -4.1957 34 1 3.0245 -4.3024 -2.1421 35 1 4.8498 -5.1839 -3.1355 36 1 3.8992 -0.4378 1.6838 37 1 4.3037 -1.1408 4.0088 38 1 1.0159 -3.8461 3.7627 39 1 0.6049 -3.1356 1.4412 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 No. of singly occupied orbitals= 1 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018426313.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:07:28 Heat of formation + Delta-G solvation = -48.199428 kcal Electronic energy + Delta-G solvation = -32069.679820 eV Core-core repulsion = 26879.769696 eV Total energy + Delta-G solvation = -5189.910124 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.114 amu Computer time = 1.30 seconds Orbital eigenvalues (eV) -51.29239 -48.81426 -48.75920 -42.75748 -41.00395 -40.00317 -38.84151 -35.34017 -34.69588 -33.20109 -33.02701 -32.59746 -32.38421 -32.16495 -29.44986 -27.40347 -26.27098 -24.25724 -24.07826 -23.19581 -22.70874 -21.31114 -19.81496 -19.69322 -19.60898 -19.46551 -18.96262 -17.91072 -17.40159 -17.02557 -16.77289 -16.51086 -16.09269 -16.01261 -15.96983 -15.77219 -15.65142 -15.55138 -15.48848 -15.21684 -15.10333 -15.03066 -15.00958 -14.91296 -14.61371 -14.46367 -14.42986 -14.13292 -13.76788 -13.59268 -13.32821 -12.82814 -12.62073 -12.45791 -11.36018 -11.25112 -10.91465 -10.81227 -10.79431 -10.72969 -10.57012 -10.31145 -10.15545 -9.86277 -6.59078 -3.09777 -0.86998 -0.53017 -0.47512 0.01931 0.92112 1.50137 1.93296 2.05335 2.24912 2.43396 2.57908 2.64654 2.82361 2.87293 3.02387 3.15346 3.22336 3.27383 3.46429 3.49265 3.62298 3.62557 3.73463 3.77928 3.87255 3.92761 4.07735 4.13057 4.24721 4.35235 4.39561 4.43632 4.58827 4.68629 4.80900 4.85160 4.92285 4.92949 5.03549 5.14954 5.43780 6.37942 6.55787 7.61640 7.82013 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.491 3.509 3 O -0.682 6.682 4 C 0.034 3.966 5 N -0.460 5.460 6 H 0.432 0.568 7 H 0.434 0.566 8 C 0.051 3.949 9 C -0.122 4.122 10 C -0.037 4.037 11 C -0.082 4.082 12 C -0.026 4.026 13 C -0.115 4.115 14 C 0.331 3.669 15 O -0.725 6.725 16 O -0.731 6.731 17 C -0.079 4.079 18 C -0.115 4.115 19 C -0.064 4.064 20 C -0.184 4.184 21 C 0.509 3.491 22 F -0.178 7.178 23 F -0.178 7.178 24 F -0.181 7.181 25 C -0.070 4.070 26 C -0.098 4.098 27 H 0.149 0.851 28 H 0.150 0.850 29 H 0.143 0.857 30 H 0.203 0.797 31 H 0.205 0.795 32 H 0.211 0.789 33 H 0.177 0.823 34 H 0.343 0.657 35 H 0.336 0.664 36 H 0.165 0.835 37 H 0.162 0.838 38 H 0.152 0.848 39 H 0.151 0.849 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.511 2.505 -9.084 18.149 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 -0.612 6.612 2 C 0.325 3.675 3 O -0.598 6.598 4 C -0.073 4.073 5 N 0.042 4.958 6 H 0.267 0.733 7 H 0.271 0.729 8 C -0.071 4.071 9 C -0.123 4.123 10 C -0.055 4.055 11 C -0.099 4.099 12 C -0.043 4.043 13 C -0.133 4.133 14 C 0.323 3.677 15 O -0.559 6.559 16 O -0.562 6.562 17 C -0.080 4.080 18 C -0.133 4.133 19 C -0.082 4.082 20 C -0.185 4.185 21 C 0.455 3.545 22 F -0.159 7.159 23 F -0.160 7.160 24 F -0.163 7.163 25 C -0.088 4.088 26 C -0.117 4.117 27 H 0.167 0.833 28 H 0.167 0.833 29 H 0.160 0.840 30 H 0.219 0.781 31 H 0.222 0.778 32 H 0.227 0.773 33 H 0.194 0.806 34 H 0.181 0.819 35 H 0.171 0.829 36 H 0.183 0.817 37 H 0.180 0.820 38 H 0.170 0.830 39 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges 15.513 4.260 -9.448 18.656 hybrid contribution -0.938 -3.027 1.035 3.333 sum 14.575 1.233 -8.413 16.874 Atomic orbital electron populations 1.90874 1.19332 1.89497 1.61506 1.18283 0.86309 0.86092 0.76845 1.90777 1.73096 1.33524 1.62431 1.23144 0.85238 1.06569 0.92394 1.43790 1.16249 1.21323 1.14392 0.73275 0.72864 1.22397 0.96612 1.09677 0.78364 1.20288 0.97745 0.87657 1.06574 1.22122 0.96680 0.91504 0.95145 1.22408 0.92092 1.02868 0.92523 1.22159 1.01776 0.84628 0.95772 1.22245 0.92550 1.00729 0.97739 1.28978 0.90932 0.42840 1.04942 1.93069 1.49816 1.24764 1.88247 1.93403 1.49307 1.27908 1.85572 1.19638 0.97398 0.96969 0.94007 1.21215 0.98170 0.99559 0.94399 1.21174 0.98315 0.93642 0.95090 1.20178 1.02026 1.03624 0.92703 1.18353 0.73958 0.74915 0.87258 1.93237 1.69207 1.56534 1.96966 1.93203 1.85800 1.56619 1.80335 1.93202 1.45618 1.91378 1.86063 1.21158 0.95202 0.98560 0.93883 1.21185 0.99261 0.96098 0.95105 0.83294 0.83268 0.83957 0.78065 0.77767 0.77271 0.80570 0.81927 0.82928 0.81729 0.82041 0.82981 0.83162 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.70 -20.75 18.00 19.05 0.34 -20.41 16 2 C 0.49 7.79 6.08 71.24 0.43 8.22 16 3 O -0.68 -12.20 16.47 19.04 0.31 -11.89 16 4 C 0.03 -0.03 2.52 43.43 0.11 0.08 16 5 N -0.46 5.86 1.12 -503.37 -0.56 5.30 16 6 H 0.43 -7.41 6.47 -89.70 -0.58 -7.99 16 7 H 0.43 -6.86 6.97 -89.69 -0.63 -7.48 16 8 C 0.05 -0.62 4.36 85.56 0.37 -0.24 16 9 C -0.12 2.10 5.38 -19.65 -0.11 2.00 16 10 C -0.04 0.86 9.66 22.24 0.21 1.08 16 11 C -0.08 2.20 10.04 22.33 0.22 2.42 16 12 C -0.03 0.66 10.03 22.24 0.22 0.88 16 13 C -0.12 1.95 9.75 22.49 0.22 2.17 16 14 C 0.33 -4.01 9.76 22.83 0.22 -3.79 16 15 O -0.73 1.01 12.36 -127.47 -1.57 -0.57 16 16 O -0.73 -6.08 17.25 -127.47 -2.20 -8.28 16 17 C -0.08 0.06 4.83 -19.87 -0.10 -0.04 16 18 C -0.12 0.49 9.30 22.27 0.21 0.70 16 19 C -0.06 0.14 9.40 22.27 0.21 0.35 16 20 C -0.18 -0.25 5.45 -19.87 -0.11 -0.36 16 21 C 0.51 1.76 3.36 71.23 0.24 2.00 16 22 F -0.18 -0.75 17.30 44.97 0.78 0.03 16 23 F -0.18 -0.78 16.46 44.97 0.74 -0.04 16 24 F -0.18 -1.03 16.46 44.97 0.74 -0.29 16 25 C -0.07 -0.07 9.40 22.27 0.21 0.14 16 26 C -0.10 -0.08 9.67 22.27 0.22 0.13 16 27 H 0.15 -0.20 7.95 -2.39 -0.02 -0.22 16 28 H 0.15 -1.15 5.74 -2.39 -0.01 -1.17 16 29 H 0.14 -1.34 6.59 -2.39 -0.02 -1.36 16 30 H 0.20 -5.19 8.03 -2.91 -0.02 -5.21 16 31 H 0.21 -6.62 8.06 -2.91 -0.02 -6.65 16 32 H 0.21 -6.48 8.06 -2.91 -0.02 -6.51 16 33 H 0.18 -2.51 7.77 -2.91 -0.02 -2.54 16 34 H 0.34 -0.34 8.90 -74.06 -0.66 -1.00 16 35 H 0.34 2.01 8.90 -74.06 -0.66 1.35 16 36 H 0.17 -1.91 6.73 -2.91 -0.02 -1.93 16 37 H 0.16 -1.01 7.60 -2.91 -0.02 -1.03 16 38 H 0.15 -0.21 7.60 -2.91 -0.02 -0.23 16 39 H 0.15 -0.14 8.04 -2.91 -0.02 -0.16 16 Total: 0.00 -61.16 347.87 -1.39 -62.54 By element: Atomic # 1 Polarization: -39.37 SS G_CDS: -2.75 Total: -42.12 kcal Atomic # 6 Polarization: 12.95 SS G_CDS: 2.79 Total: 15.74 kcal Atomic # 7 Polarization: 5.86 SS G_CDS: -0.56 Total: 5.30 kcal Atomic # 8 Polarization: -38.03 SS G_CDS: -3.12 Total: -41.15 kcal Atomic # 9 Polarization: -2.56 SS G_CDS: 2.26 Total: -0.31 kcal Total: -61.16 -1.39 -62.54 kcal The number of atoms in the molecule is 39 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. REAL300018426313.mol2 40 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 14.343 kcal (2) G-P(sol) polarization free energy of solvation -61.157 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -46.814 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.385 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -62.542 kcal (6) G-S(sol) free energy of system = (1) + (5) -48.199 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.31 seconds