Wall clock time and date at job start Thu Jan 16 2020 23:26:04 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 C 2 2 O 1.42900 * 1 3 3 C 1.35932 * 116.99843 * 2 1 4 4 C 1.38668 * 120.05792 * 359.97438 * 3 2 1 5 5 C 1.38192 * 119.95418 * 179.97438 * 4 3 2 6 6 C 1.38233 * 120.08070 * 0.02562 * 5 4 3 7 7 C 1.50693 * 119.94152 * 179.69882 * 6 5 4 8 8 N 1.46901 * 109.47237 * 140.00375 * 7 6 5 9 9 H 1.00897 * 109.46954 * 305.94549 * 8 7 6 10 10 H 1.00904 * 109.46865 * 65.94192 * 8 7 6 11 11 C 1.46900 * 109.47205 * 185.93992 * 8 7 6 12 12 C 1.50699 * 109.46733 * 174.64378 * 11 8 7 13 13 C 1.37950 * 120.05869 * 99.28200 * 12 11 8 14 14 C 1.38401 * 120.11924 * 179.72180 * 13 12 11 15 15 C 1.38348 * 120.24141 * 0.54831 * 14 13 12 16 16 C 1.37989 * 120.12495 * 359.72332 * 15 14 13 17 17 C 1.39369 * 119.87603 * 0.02562 * 16 15 14 18 Xx 1.57005 * 120.12097 * 180.02562 * 17 16 15 19 18 O 1.42001 * 119.99850 * 189.33554 * 18 17 16 20 19 O 1.41994 * 120.00128 * 9.33696 * 18 17 16 21 20 C 1.50706 * 109.47296 * 260.00462 * 7 6 5 22 21 O 1.21914 * 120.00103 * 79.27500 * 21 7 6 23 22 O 1.21924 * 119.99913 * 259.27864 * 21 7 6 24 23 C 1.38295 * 120.11465 * 359.97438 * 6 5 4 25 24 C 1.38211 * 120.04519 * 359.97438 * 24 6 5 26 25 Cl 1.73597 * 120.03834 * 179.97438 * 25 24 6 27 26 H 1.09003 * 109.46948 * 180.02562 * 1 2 3 28 27 H 1.08999 * 109.47229 * 300.00424 * 1 2 3 29 28 H 1.09001 * 109.47140 * 60.00878 * 1 2 3 30 29 H 1.08000 * 120.02071 * 0.02562 * 4 3 2 31 30 H 1.08003 * 119.96086 * 180.02562 * 5 4 3 32 31 H 1.08998 * 109.47341 * 20.00517 * 7 6 5 33 32 H 1.08996 * 109.47512 * 294.64492 * 11 8 7 34 33 H 1.09001 * 109.46802 * 54.64897 * 11 8 7 35 34 H 1.08001 * 119.94238 * 359.97438 * 13 12 11 36 35 H 1.08002 * 119.87404 * 180.27810 * 14 13 12 37 36 H 1.08000 * 119.93685 * 179.74794 * 15 14 13 38 37 H 1.08004 * 120.06346 * 179.97438 * 16 15 14 39 38 H 0.96698 * 113.99970 * 185.03658 * 19 18 17 40 39 H 0.96696 * 114.00356 * 180.02562 * 20 18 17 41 40 H 1.07998 * 119.97396 * 180.02562 * 24 6 5 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 8 1.4290 0.0000 0.0000 3 6 2.0461 1.2112 0.0000 4 6 1.2920 2.3749 -0.0005 5 6 1.9216 3.6051 0.0000 6 6 3.3020 3.6769 0.0005 7 6 3.9853 5.0200 -0.0057 8 7 5.1524 4.9799 0.8854 9 1 4.8664 4.6647 1.8002 10 1 5.8402 4.3438 0.5104 11 6 5.7348 6.3244 0.9904 12 6 6.8494 6.3111 2.0046 13 6 8.1617 6.2252 1.5881 14 6 9.1866 6.2187 2.5182 15 6 8.9010 6.2868 3.8701 16 6 7.5917 6.3674 4.2982 17 6 6.5560 6.3796 3.3658 18 8 4.0062 6.2852 2.9178 19 8 4.7728 6.7415 5.2097 20 6 4.4338 5.3490 -1.4064 21 8 3.6310 5.7738 -2.2196 22 8 5.5996 5.1902 -1.7263 23 6 4.0571 2.5183 0.0011 24 6 3.4326 1.2853 0.0016 25 17 4.3806 -0.1689 0.0016 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5139 0.8899 28 1 -0.3633 0.5137 -0.8901 29 1 0.2134 2.3198 -0.0005 30 1 1.3343 4.5115 0.0000 31 1 3.2892 5.7835 0.3415 32 1 6.1298 6.6261 0.0204 33 1 4.9658 7.0298 1.3050 34 1 8.3900 6.1670 0.5341 35 1 10.2128 6.1558 2.1874 36 1 9.7044 6.2773 4.5918 37 1 7.3699 6.4201 5.3539 38 1 3.1260 6.4360 3.2888 39 1 3.8276 6.7788 5.4101 40 1 5.1355 2.5771 0.0019 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) Cl: (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 REAL300018079926.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:26:04 Heat of formation + Delta-G solvation = 59.054711 kcal Electronic energy + Delta-G solvation = -29373.026754 eV Core-core repulsion = 24917.647461 eV Total energy + Delta-G solvation = -4455.379293 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 338.102 amu Computer time = 1.44 seconds Orbital eigenvalues (eV) -42.71612 -41.30892 -40.65178 -38.90415 -38.51276 -37.54576 -35.28225 -34.11669 -33.18668 -32.58867 -32.32623 -32.21998 -31.82748 -29.03613 -27.76023 -27.02538 -24.11906 -24.07680 -23.32331 -22.74869 -21.25011 -19.72640 -19.58788 -18.80924 -18.12575 -17.39585 -17.30986 -16.91698 -16.89269 -16.81697 -16.12798 -16.06703 -15.93669 -15.72086 -15.50925 -15.30580 -15.15328 -15.08229 -14.82031 -14.42619 -14.40409 -14.10961 -13.78252 -13.50387 -13.16986 -13.09643 -12.77688 -12.69716 -12.28730 -12.26385 -11.99842 -11.31309 -11.21452 -10.82582 -10.78777 -10.69125 -10.52571 -10.34418 -10.16720 -10.11621 -9.29571 -6.58938 -3.08536 -0.84790 -0.49103 -0.15614 -0.13457 0.96839 1.01374 1.94958 2.03953 2.19349 2.30230 2.51186 2.69389 2.86822 3.10516 3.18871 3.24664 3.44826 3.52390 3.63337 3.67268 3.72041 3.76336 3.84411 3.90059 4.08576 4.16499 4.26106 4.29619 4.31697 4.39156 4.44213 4.46284 4.59546 4.60647 4.69041 4.85431 4.90898 4.92641 5.07487 5.15508 5.27550 6.07207 6.38339 6.56438 7.65746 7.86457 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.014 3.986 2 O -0.320 6.320 3 C 0.139 3.861 4 C -0.191 4.191 5 C -0.045 4.045 6 C -0.136 4.136 7 C 0.047 3.953 8 N -0.460 5.460 9 H 0.432 0.568 10 H 0.428 0.572 11 C 0.052 3.948 12 C -0.122 4.122 13 C -0.037 4.037 14 C -0.082 4.082 15 C -0.027 4.027 16 C -0.116 4.116 17 C 0.331 3.669 18 O -0.727 6.727 19 O -0.729 6.729 20 C 0.490 3.510 21 O -0.699 6.699 22 O -0.687 6.687 23 C -0.072 4.072 24 C -0.082 4.082 25 Cl -0.053 7.053 26 H 0.119 0.881 27 H 0.074 0.926 28 H 0.067 0.933 29 H 0.167 0.833 30 H 0.151 0.849 31 H 0.149 0.851 32 H 0.147 0.853 33 H 0.145 0.855 34 H 0.204 0.796 35 H 0.206 0.794 36 H 0.211 0.789 37 H 0.177 0.823 38 H 0.344 0.656 39 H 0.336 0.664 40 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.009 -0.517 11.720 15.421 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 -0.080 4.080 2 O -0.233 6.233 3 C 0.092 3.908 4 C -0.210 4.210 5 C -0.064 4.064 6 C -0.138 4.138 7 C -0.060 4.060 8 N 0.042 4.958 9 H 0.270 0.730 10 H 0.263 0.737 11 C -0.070 4.070 12 C -0.123 4.123 13 C -0.055 4.055 14 C -0.099 4.099 15 C -0.045 4.045 16 C -0.133 4.133 17 C 0.323 3.677 18 O -0.561 6.561 19 O -0.560 6.560 20 C 0.324 3.676 21 O -0.613 6.613 22 O -0.604 6.604 23 C -0.091 4.091 24 C -0.109 4.109 25 Cl -0.024 7.024 26 H 0.138 0.862 27 H 0.093 0.907 28 H 0.086 0.914 29 H 0.184 0.816 30 H 0.169 0.831 31 H 0.167 0.833 32 H 0.165 0.835 33 H 0.163 0.837 34 H 0.221 0.779 35 H 0.223 0.777 36 H 0.227 0.773 37 H 0.194 0.806 38 H 0.182 0.818 39 H 0.171 0.829 40 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges 11.576 -0.640 10.720 15.790 hybrid contribution -2.960 -0.062 1.003 3.126 sum 8.616 -0.702 11.723 14.565 Atomic orbital electron populations 1.23472 0.75660 1.06083 1.02790 1.86166 1.23979 1.25574 1.87598 1.19001 0.90802 0.86072 0.94957 1.21499 1.01953 0.90545 1.06989 1.21128 0.93298 0.98808 0.93153 1.19134 0.94637 0.91612 1.08383 1.22917 0.88459 0.98931 0.95688 1.43838 1.16448 1.16794 1.18694 0.73036 0.73715 1.22390 0.97680 0.84568 1.02357 1.20335 0.95521 1.09044 0.87412 1.22134 0.84783 0.94167 1.04398 1.22419 1.03095 0.92818 0.91588 1.22154 0.90314 0.93614 0.98371 1.22246 0.87150 1.00160 1.03762 1.29022 0.41541 1.08847 0.88255 1.93038 1.28248 1.96356 1.38451 1.93407 1.23484 1.97855 1.41274 1.18363 0.85984 0.77539 0.85692 1.90846 1.60338 1.56363 1.53734 1.90749 1.22946 1.64999 1.81700 1.20782 1.01112 0.89108 0.98051 1.20187 0.89325 0.89131 1.12262 1.98383 1.71233 1.35690 1.97091 0.86237 0.90738 0.91440 0.81592 0.83089 0.83313 0.83541 0.83730 0.77939 0.77730 0.77259 0.80553 0.81798 0.82914 0.82447 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 0.01 -0.05 9.81 113.37 1.11 1.06 16 2 O -0.32 -1.38 9.96 -92.78 -0.92 -2.31 16 3 C 0.14 0.65 6.68 22.52 0.15 0.80 16 4 C -0.19 -0.31 9.04 22.36 0.20 -0.11 16 5 C -0.05 -0.11 9.66 22.26 0.22 0.10 16 6 C -0.14 -0.33 4.82 -19.85 -0.10 -0.43 16 7 C 0.05 0.08 2.45 43.42 0.11 0.18 16 8 N -0.46 4.54 1.00 -503.39 -0.50 4.04 16 9 H 0.43 -5.47 6.62 -89.70 -0.59 -6.06 16 10 H 0.43 -5.78 6.56 -89.69 -0.59 -6.37 16 11 C 0.05 -0.53 4.24 85.56 0.36 -0.17 16 12 C -0.12 1.94 5.38 -19.65 -0.11 1.83 16 13 C -0.04 0.83 9.66 22.24 0.21 1.04 16 14 C -0.08 2.12 10.04 22.33 0.22 2.35 16 15 C -0.03 0.66 10.03 22.24 0.22 0.88 16 16 C -0.12 1.83 9.76 22.48 0.22 2.05 16 17 C 0.33 -3.57 9.69 22.82 0.22 -3.35 16 18 O -0.73 0.44 12.18 -127.47 -1.55 -1.12 16 19 O -0.73 -6.90 17.29 -127.47 -2.20 -9.10 16 20 C 0.49 8.93 6.51 71.24 0.46 9.39 16 21 O -0.70 -22.14 18.00 19.07 0.34 -21.79 16 22 O -0.69 -13.73 15.77 19.04 0.30 -13.43 16 23 C -0.07 -0.10 9.08 22.28 0.20 0.10 16 24 C -0.08 -0.39 6.33 22.41 0.14 -0.25 16 25 Cl -0.05 -0.27 28.51 -2.72 -0.08 -0.35 16 26 H 0.12 -0.77 8.14 -2.39 -0.02 -0.79 16 27 H 0.07 -0.48 7.66 -2.39 -0.02 -0.50 16 28 H 0.07 -0.32 7.66 -2.39 -0.02 -0.34 16 29 H 0.17 -0.59 6.30 -2.91 -0.02 -0.61 16 30 H 0.15 0.00 8.03 -2.91 -0.02 -0.02 16 31 H 0.15 0.10 7.86 -2.39 -0.02 0.08 16 32 H 0.15 -1.15 6.44 -2.39 -0.02 -1.16 16 33 H 0.15 -0.93 6.00 -2.39 -0.01 -0.94 16 34 H 0.20 -5.06 8.04 -2.91 -0.02 -5.09 16 35 H 0.21 -6.46 8.06 -2.91 -0.02 -6.48 16 36 H 0.21 -6.29 8.06 -2.91 -0.02 -6.31 16 37 H 0.18 -2.35 7.81 -2.91 -0.02 -2.37 16 38 H 0.34 -0.06 8.91 -74.06 -0.66 -0.72 16 39 H 0.34 2.33 8.91 -74.06 -0.66 1.67 16 40 H 0.16 -0.71 6.76 -2.91 -0.02 -0.73 16 Total: 0.00 -61.80 353.72 -3.52 -65.32 By element: Atomic # 1 Polarization: -33.99 SS G_CDS: -2.76 Total: -36.75 kcal Atomic # 6 Polarization: 11.62 SS G_CDS: 3.86 Total: 15.48 kcal Atomic # 7 Polarization: 4.54 SS G_CDS: -0.50 Total: 4.04 kcal Atomic # 8 Polarization: -43.71 SS G_CDS: -4.04 Total: -47.75 kcal Atomic # 17 Polarization: -0.27 SS G_CDS: -0.08 Total: -0.35 kcal Total: -61.80 -3.52 -65.32 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. REAL300018079926.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 124.377 kcal (2) G-P(sol) polarization free energy of solvation -61.802 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 62.574 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.520 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -65.322 kcal (6) G-S(sol) free energy of system = (1) + (5) 59.055 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.44 seconds