Wall clock time and date at job start Fri Jan 17 2020 01:20:40 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 1.21912 * 1 3 3 O 1.21929 * 119.99934 * 2 1 4 4 C 1.50699 * 120.00440 * 180.02562 * 2 1 3 5 5 C 1.53006 * 112.82256 * 9.66207 * 4 2 1 6 6 N 1.46902 * 109.46626 * 50.33540 * 5 4 2 7 7 H 1.00897 * 109.47364 * 60.00010 * 6 5 4 8 8 H 1.00903 * 109.47361 * 299.99599 * 6 5 4 9 9 C 1.46906 * 109.46900 * 180.02562 * 6 5 4 10 10 C 1.50699 * 109.47140 * 180.02562 * 9 6 5 11 11 C 1.38371 * 119.87540 * 269.72528 * 10 9 6 12 12 C 1.37972 * 120.11662 * 179.76785 * 11 10 9 13 13 C 1.39387 * 119.88172 * 0.53009 * 12 11 10 14 Xx 1.57003 * 120.12679 * 179.70335 * 13 12 11 15 14 O 1.41997 * 120.00143 * 180.02562 * 14 13 12 16 15 O 1.42000 * 119.99300 * 0.02562 * 14 13 12 17 16 C 1.39396 * 119.75527 * 359.72166 * 13 12 11 18 17 C 1.37973 * 119.87481 * 0.02562 * 17 13 12 19 18 C 1.53950 * 113.58630 * 140.75540 * 4 2 1 20 19 C 1.53156 * 86.69586 * 139.37372 * 19 4 2 21 20 C 1.52906 * 121.13536 * 100.82004 * 20 19 4 22 21 C 1.53941 * 86.78277 * 100.82334 * 21 20 19 23 22 C 1.52913 * 121.13861 * 209.38340 * 20 19 4 24 23 C 1.52911 * 88.03971 * 335.09960 * 20 19 4 25 24 H 1.09000 * 109.47050 * 290.33716 * 5 4 2 26 25 H 1.08993 * 109.46955 * 170.33887 * 5 4 2 27 26 H 1.09004 * 109.47040 * 300.00066 * 9 6 5 28 27 H 1.09000 * 109.47033 * 60.00018 * 9 6 5 29 28 H 1.08002 * 119.93941 * 0.02562 * 11 10 9 30 29 H 1.08003 * 120.05778 * 180.23140 * 12 11 10 31 30 H 0.96703 * 113.99637 * 180.02562 * 15 14 13 32 31 H 0.96709 * 113.99557 * 180.02562 * 16 14 13 33 32 H 1.08002 * 120.06314 * 179.97438 * 17 13 12 34 33 H 1.08002 * 119.93574 * 179.97438 * 18 17 13 35 34 H 1.08999 * 113.65955 * 253.89288 * 19 4 2 36 35 H 1.09003 * 113.65850 * 24.93724 * 19 4 2 37 36 H 1.09005 * 113.66113 * 215.29624 * 21 20 19 38 37 H 1.08999 * 113.66457 * 346.34775 * 21 20 19 39 38 H 1.09001 * 113.58311 * 270.12742 * 22 21 20 40 39 H 1.09004 * 113.65058 * 139.34610 * 22 21 20 41 40 H 1.08996 * 113.66190 * 13.65203 * 23 20 19 42 41 H 1.08998 * 113.65871 * 144.70530 * 23 20 19 43 42 H 1.08999 * 113.66219 * 270.43049 * 24 20 19 44 43 H 1.08998 * 113.66512 * 139.36649 * 24 20 19 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 1.0655 -2.5141 -0.2378 6 7 0.2300 -2.2744 -1.4221 7 1 0.8209 -2.1340 -2.2278 8 1 -0.3366 -1.4528 -1.2733 9 6 -0.6414 -3.4349 -1.6495 10 6 -1.4981 -3.1893 -2.8648 11 6 -2.7353 -2.5854 -2.7253 12 6 -3.5216 -2.3538 -3.8351 13 6 -3.0726 -2.7394 -5.0971 14 8 -3.5060 -2.8793 -7.6473 15 8 -5.2334 -1.8604 -6.2235 16 6 -1.8277 -3.3521 -5.2310 17 6 -1.0474 -3.5741 -4.1151 18 6 3.2270 -1.2917 -0.8932 19 6 3.9209 -2.0788 0.2225 20 6 4.1105 -3.5927 0.1218 21 6 5.5626 -3.2959 -0.2942 22 6 5.4273 -1.9584 0.4560 23 6 2.9177 -1.4710 1.2035 24 1 0.4272 -2.6657 0.6326 25 1 1.6776 -3.4015 -0.3985 26 1 -0.0297 -4.3227 -1.8101 27 1 -1.2798 -3.5861 -0.7791 28 1 -3.0841 -2.2910 -1.7465 29 1 -4.4855 -1.8790 -3.7256 30 1 -4.1240 -2.6812 -8.3642 31 1 -5.7097 -1.7467 -7.0574 32 1 -1.4751 -3.6533 -6.2064 33 1 -0.0829 -4.0492 -4.2177 34 1 3.1105 -1.8538 -1.8197 35 1 3.6420 -0.2959 -1.0495 36 1 4.0262 -4.1087 1.0782 37 1 3.5161 -4.0567 -0.6652 38 1 5.6932 -3.1810 -1.3703 39 1 6.2920 -3.9732 0.1502 40 1 5.8847 -1.1168 -0.0641 41 1 5.7130 -2.0150 1.5063 42 1 3.2460 -0.5257 1.6354 43 1 2.5543 -2.1764 1.9508 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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) 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 REAL300018642130.mol2 44 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 01:20:40 Heat of formation + Delta-G solvation = 97.793192 kcal Electronic energy + Delta-G solvation = -25640.683811 eV Core-core repulsion = 21810.843372 eV Total energy + Delta-G solvation = -3829.840439 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -42.61328 -41.35149 -39.73391 -39.01491 -35.70826 -35.06317 -33.30048 -33.00420 -32.94028 -32.61695 -28.80426 -27.03950 -26.65519 -26.30835 -25.02465 -24.43186 -22.88018 -22.46365 -19.82803 -19.66641 -18.84942 -18.09547 -17.51284 -16.96807 -16.75656 -16.61586 -16.25188 -16.13426 -15.85215 -15.64544 -15.49023 -15.38620 -15.32487 -15.01057 -14.59998 -14.30712 -13.93823 -13.74888 -13.42531 -13.29769 -13.17081 -12.94055 -12.63253 -12.54680 -11.89792 -11.60848 -11.40971 -11.30417 -11.15108 -10.97588 -10.93616 -10.85357 -10.78303 -10.46011 -10.33552 -10.30816 -9.46167 -6.68993 -2.90724 -0.93505 -0.41952 1.21072 1.92762 2.65260 2.72089 2.75391 3.08052 3.13494 3.27365 3.40956 3.44366 3.52347 3.53915 3.58533 3.77078 3.90038 3.96977 4.04895 4.07086 4.19500 4.26930 4.35025 4.40680 4.51697 4.53392 4.56280 4.62041 4.64008 4.68983 4.76206 4.84161 4.87037 4.92178 4.99625 5.03222 5.04627 5.13303 5.16211 5.20845 5.34525 5.58798 5.74794 6.28079 6.46262 7.99708 8.25140 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.478 3.522 3 O -0.732 6.732 4 C -0.169 4.169 5 C 0.054 3.946 6 N -0.510 5.510 7 H 0.430 0.570 8 H 0.429 0.571 9 C 0.052 3.948 10 C -0.112 4.112 11 C -0.027 4.027 12 C -0.124 4.124 13 C 0.328 3.672 14 O -0.741 6.741 15 O -0.754 6.754 16 C -0.115 4.115 17 C -0.012 4.012 18 C -0.093 4.093 19 C -0.096 4.096 20 C -0.094 4.094 21 C -0.138 4.138 22 C -0.155 4.155 23 C -0.104 4.104 24 H 0.140 0.860 25 H 0.177 0.823 26 H 0.202 0.798 27 H 0.169 0.831 28 H 0.208 0.792 29 H 0.165 0.835 30 H 0.335 0.665 31 H 0.333 0.667 32 H 0.178 0.822 33 H 0.239 0.761 34 H 0.118 0.882 35 H 0.046 0.954 36 H 0.096 0.904 37 H 0.116 0.884 38 H 0.087 0.913 39 H 0.066 0.934 40 H 0.043 0.957 41 H 0.072 0.928 42 H 0.037 0.963 43 H 0.096 0.904 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.563 -20.606 2.478 21.250 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 -0.637 6.637 2 C 0.317 3.683 3 O -0.648 6.648 4 C -0.171 4.171 5 C -0.069 4.069 6 N -0.011 5.011 7 H 0.262 0.738 8 H 0.271 0.729 9 C -0.068 4.068 10 C -0.112 4.112 11 C -0.044 4.044 12 C -0.141 4.141 13 C 0.323 3.677 14 O -0.573 6.573 15 O -0.585 6.585 16 C -0.132 4.132 17 C -0.029 4.029 18 C -0.130 4.130 19 C -0.096 4.096 20 C -0.131 4.131 21 C -0.175 4.175 22 C -0.193 4.193 23 C -0.142 4.142 24 H 0.158 0.842 25 H 0.194 0.806 26 H 0.219 0.781 27 H 0.187 0.813 28 H 0.224 0.776 29 H 0.182 0.818 30 H 0.170 0.830 31 H 0.168 0.832 32 H 0.195 0.805 33 H 0.255 0.745 34 H 0.136 0.864 35 H 0.065 0.935 36 H 0.115 0.885 37 H 0.134 0.866 38 H 0.105 0.895 39 H 0.085 0.915 40 H 0.062 0.938 41 H 0.091 0.909 42 H 0.056 0.944 43 H 0.114 0.886 Dipole moment (debyes) X Y Z Total from point charges 5.228 -20.707 3.947 21.719 hybrid contribution -1.644 2.240 -2.375 3.655 sum 3.583 -18.467 1.572 18.877 Atomic orbital electron populations 1.90435 1.18726 1.90597 1.63977 1.19109 0.85939 0.88185 0.75024 1.90762 1.74648 1.37870 1.61506 1.23173 0.96299 0.96459 1.01198 1.23234 0.95285 0.98753 0.89611 1.44480 1.18723 1.20151 1.17745 0.73782 0.72881 1.22841 0.95799 0.90048 0.98155 1.20466 0.95367 0.99387 0.96001 1.21847 0.91777 0.94392 0.96427 1.22014 1.05090 1.01505 0.85496 1.29147 0.78512 1.05090 0.55000 1.93367 1.43427 1.87264 1.33268 1.93393 1.49122 1.88429 1.27599 1.22202 0.87984 0.98275 1.04747 1.22008 1.00096 0.95539 0.85231 1.22628 0.93407 0.99726 0.97236 1.22581 0.93135 0.98047 0.95860 1.22738 0.95805 0.90857 1.03655 1.22827 0.98490 0.95647 1.00557 1.22907 0.96735 0.98966 1.00656 1.22545 0.95729 1.00182 0.95749 0.84228 0.80588 0.78085 0.81290 0.77556 0.81786 0.83027 0.83243 0.80498 0.74523 0.86433 0.93502 0.88544 0.86589 0.89473 0.91483 0.93791 0.90889 0.94385 0.88556 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -12.01 14.96 19.08 0.29 -11.72 16 2 C 0.48 7.74 6.98 71.24 0.50 8.24 16 3 O -0.73 -24.02 17.19 19.03 0.33 -23.70 16 4 C -0.17 0.81 1.04 -52.29 -0.05 0.75 16 5 C 0.05 -1.36 4.49 86.31 0.39 -0.97 16 6 N -0.51 16.25 1.66 -517.91 -0.86 15.39 16 7 H 0.43 -15.73 8.38 -89.70 -0.75 -16.48 16 8 H 0.43 -9.32 5.79 -89.69 -0.52 -9.84 16 9 C 0.05 -2.15 5.50 85.56 0.47 -1.68 16 10 C -0.11 3.66 5.36 -19.80 -0.11 3.56 16 11 C -0.03 0.66 9.68 22.24 0.22 0.88 16 12 C -0.12 1.46 9.75 22.48 0.22 1.68 16 13 C 0.33 -1.57 9.80 22.83 0.22 -1.35 16 14 O -0.74 -13.51 17.25 -127.47 -2.20 -15.71 16 15 O -0.75 -15.31 17.25 -127.47 -2.20 -17.50 16 16 C -0.11 1.86 9.75 22.49 0.22 2.08 16 17 C -0.01 0.36 9.68 22.24 0.22 0.58 16 18 C -0.09 0.53 6.85 30.97 0.21 0.75 16 19 C -0.10 0.72 0.97 -52.23 -0.05 0.67 16 20 C -0.09 1.59 6.89 30.88 0.21 1.80 16 21 C -0.14 1.38 8.08 31.23 0.25 1.64 16 22 C -0.16 0.38 7.84 30.89 0.24 0.62 16 23 C -0.10 0.07 6.96 30.89 0.21 0.29 16 24 H 0.14 -3.66 8.14 -2.39 -0.02 -3.68 16 25 H 0.18 -6.37 5.75 -2.39 -0.01 -6.39 16 26 H 0.20 -10.35 8.08 -2.38 -0.02 -10.37 16 27 H 0.17 -7.41 8.08 -2.39 -0.02 -7.42 16 28 H 0.21 -6.15 8.06 -2.91 -0.02 -6.17 16 29 H 0.16 -1.13 7.77 -2.91 -0.02 -1.15 16 30 H 0.33 5.29 8.90 -74.06 -0.66 4.63 16 31 H 0.33 5.79 8.90 -74.05 -0.66 5.13 16 32 H 0.18 -2.39 7.77 -2.91 -0.02 -2.41 16 33 H 0.24 -10.08 8.06 -2.91 -0.02 -10.10 16 34 H 0.12 -2.15 7.88 -2.39 -0.02 -2.17 16 35 H 0.05 0.34 7.59 -2.39 -0.02 0.33 16 36 H 0.10 -1.67 8.14 -2.38 -0.02 -1.69 16 37 H 0.12 -3.12 7.06 -2.39 -0.02 -3.13 16 38 H 0.09 -0.98 8.14 -2.39 -0.02 -0.99 16 39 H 0.07 -0.61 8.14 -2.38 -0.02 -0.63 16 40 H 0.04 0.10 8.14 -2.39 -0.02 0.08 16 41 H 0.07 -0.06 8.14 -2.39 -0.02 -0.08 16 42 H 0.04 0.44 8.03 -2.39 -0.02 0.42 16 43 H 0.10 -0.66 8.10 -2.39 -0.02 -0.68 16 Total: 0.00 -102.29 351.00 -4.22 -106.51 By element: Atomic # 1 Polarization: -69.87 SS G_CDS: -2.94 Total: -72.81 kcal Atomic # 6 Polarization: 16.17 SS G_CDS: 3.37 Total: 19.54 kcal Atomic # 7 Polarization: 16.25 SS G_CDS: -0.86 Total: 15.39 kcal Atomic # 8 Polarization: -64.84 SS G_CDS: -3.78 Total: -68.63 kcal Total: -102.29 -4.22 -106.51 kcal The number of atoms in the molecule is 43 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. REAL300018642130.mol2 44 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 204.303 kcal (2) G-P(sol) polarization free energy of solvation -102.295 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 102.008 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.215 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.510 kcal (6) G-S(sol) free energy of system = (1) + (5) 97.793 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds