Wall clock time and date at job start Fri Jan 17 2020 00:03:24 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 1.21918 * 1 3 3 O 1.21924 * 119.99728 * 2 1 4 4 C 1.50694 * 120.00127 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47010 * 150.00181 * 4 2 1 6 6 H 1.00904 * 109.47047 * 174.99945 * 5 4 2 7 7 H 1.00897 * 109.47196 * 54.99734 * 5 4 2 8 8 C 1.46902 * 109.47071 * 294.99666 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50699 * 109.47238 * 269.99673 * 4 2 1 19 18 C 1.38225 * 119.98194 * 99.99954 * 18 4 2 20 19 C 1.38253 * 120.03453 * 179.97438 * 19 18 4 21 20 C 1.38281 * 120.00504 * 359.97438 * 20 19 18 22 21 Br 1.89095 * 120.01567 * 180.02562 * 21 20 19 23 22 C 1.38464 * 119.96421 * 0.02562 * 21 20 19 24 23 Cl 1.73603 * 120.01300 * 180.02562 * 23 21 20 25 24 C 1.38250 * 119.98728 * 279.73184 * 18 4 2 26 25 H 1.08995 * 109.47841 * 30.00129 * 4 2 1 27 26 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 28 27 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 29 28 H 1.07999 * 119.94101 * 0.02562 * 10 9 8 30 29 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 31 30 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 32 31 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 33 32 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 34 33 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 35 34 H 1.07999 * 119.98070 * 0.02562 * 19 18 4 36 35 H 1.08003 * 119.99519 * 179.97438 * 20 19 18 37 36 H 1.08004 * 119.99854 * 359.97438 * 25 18 4 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 7 3.2563 -1.1290 -0.6930 6 1 3.7960 -1.9787 -0.6222 7 1 3.7668 -0.3699 -0.2673 8 6 3.0111 -0.8213 -2.1083 9 6 4.3278 -0.6401 -2.8185 10 6 4.9519 -1.7287 -3.4018 11 6 6.1573 -1.5684 -4.0537 12 6 6.7466 -0.3072 -4.1236 13 8 8.7609 -1.2337 -5.4634 14 8 8.7162 1.1677 -4.9335 15 6 6.1164 0.7849 -3.5292 16 6 4.9088 0.6140 -2.8840 17 6 2.2239 -1.7407 1.4200 18 6 1.4160 -2.6996 2.0016 19 6 1.6459 -3.1005 3.3046 20 6 2.6848 -2.5425 4.0267 21 35 2.9999 -3.0910 5.8087 22 6 3.4942 -1.5818 3.4442 23 17 4.7992 -0.8809 4.3494 24 6 3.2658 -1.1851 2.1391 25 1 1.3838 -2.0645 -0.5147 26 1 2.4281 0.0966 -2.1848 27 1 2.4596 -1.6413 -2.5681 28 1 4.4942 -2.7054 -3.3474 29 1 6.6437 -2.4188 -4.5082 30 1 9.5995 -1.0195 -5.8944 31 1 9.5586 1.1845 -5.4081 32 1 6.5706 1.7635 -3.5768 33 1 4.4177 1.4601 -2.4263 34 1 0.6053 -3.1366 1.4375 35 1 1.0139 -3.8495 3.7585 36 1 3.8997 -0.4393 1.6826 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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). Br: (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 REAL300018405958.mol2 37 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 00:03:24 Heat of formation + Delta-G solvation = 89.911351 kcal Electronic energy + Delta-G solvation = -26070.472631 eV Core-core repulsion = 21750.833190 eV Total energy + Delta-G solvation = -4319.639441 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 385.998 amu Computer time = 0.86 seconds Orbital eigenvalues (eV) -42.70530 -41.05769 -39.97953 -38.71782 -37.67597 -35.22120 -34.52171 -33.24502 -32.96304 -32.92255 -32.60525 -32.14804 -31.05108 -27.98863 -26.96695 -24.46027 -24.21053 -23.43552 -22.69507 -21.18002 -19.60226 -19.30384 -17.93475 -17.71866 -17.07256 -16.82598 -16.71361 -16.63002 -16.25183 -15.93588 -15.80247 -15.69840 -15.32170 -15.25600 -15.06085 -15.00049 -14.94141 -14.53842 -13.86411 -13.72992 -13.52591 -12.92181 -12.81387 -12.75943 -12.68834 -12.22019 -12.12892 -11.39906 -11.29019 -11.26160 -10.94432 -10.80261 -10.59429 -10.42400 -10.40387 -10.28854 -10.10638 -9.60002 -6.66825 -2.92290 -0.98361 -0.47031 -0.44312 -0.13396 0.33558 0.92812 0.95075 1.81939 2.07717 2.42488 2.61197 2.71358 2.94260 3.04865 3.12071 3.23154 3.29920 3.44107 3.49822 3.74504 3.76984 3.81695 4.00151 4.05502 4.19401 4.21223 4.28952 4.42155 4.47825 4.52369 4.53544 4.59022 4.62554 4.82046 4.86218 4.99396 5.00683 5.35991 6.29626 6.47859 7.84510 7.97144 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.482 3.518 3 O -0.695 6.695 4 C 0.039 3.961 5 N -0.477 5.477 6 H 0.449 0.551 7 H 0.432 0.568 8 C 0.051 3.949 9 C -0.106 4.106 10 C -0.004 4.004 11 C -0.108 4.108 12 C 0.334 3.666 13 O -0.738 6.738 14 O -0.752 6.752 15 C -0.117 4.117 16 C -0.026 4.026 17 C -0.080 4.080 18 C -0.073 4.073 19 C -0.078 4.078 20 C -0.094 4.094 21 Br -0.035 7.035 22 C -0.026 4.026 23 Cl -0.050 7.050 24 C -0.101 4.101 25 H 0.193 0.807 26 H 0.130 0.870 27 H 0.197 0.803 28 H 0.240 0.760 29 H 0.182 0.818 30 H 0.335 0.665 31 H 0.333 0.667 32 H 0.167 0.833 33 H 0.197 0.803 34 H 0.174 0.826 35 H 0.162 0.838 36 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.078 -12.210 -2.017 12.422 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 -0.614 6.614 2 C 0.316 3.684 3 O -0.611 6.611 4 C -0.068 4.068 5 N 0.026 4.974 6 H 0.286 0.714 7 H 0.267 0.733 8 C -0.070 4.070 9 C -0.106 4.106 10 C -0.021 4.021 11 C -0.126 4.126 12 C 0.328 3.672 13 O -0.570 6.570 14 O -0.583 6.583 15 C -0.134 4.134 16 C -0.044 4.044 17 C -0.082 4.082 18 C -0.092 4.092 19 C -0.098 4.098 20 C -0.174 4.174 21 Br 0.051 6.949 22 C -0.054 4.054 23 Cl -0.020 7.020 24 C -0.121 4.121 25 H 0.210 0.790 26 H 0.148 0.852 27 H 0.214 0.786 28 H 0.256 0.744 29 H 0.199 0.801 30 H 0.170 0.830 31 H 0.168 0.832 32 H 0.184 0.816 33 H 0.214 0.786 34 H 0.192 0.808 35 H 0.180 0.820 36 H 0.180 0.820 Dipole moment (debyes) X Y Z Total from point charges -2.711 -12.140 -0.653 12.456 hybrid contribution 3.130 1.070 -1.069 3.476 sum 0.419 -11.070 -1.722 11.211 Atomic orbital electron populations 1.90907 1.19490 1.89634 1.61386 1.18494 0.86386 0.86603 0.76879 1.90843 1.73236 1.34515 1.62493 1.23234 0.85180 1.06717 0.91658 1.43903 1.16333 1.22155 1.15040 0.71394 0.73295 1.22578 0.95096 1.12245 0.77077 1.20151 0.96191 0.93240 1.01047 1.21923 0.86958 1.02615 0.90647 1.22161 0.94725 0.95341 1.00339 1.29109 0.50446 0.96049 0.91616 1.93359 1.41786 1.40960 1.80896 1.93390 1.41396 1.43909 1.79622 1.21912 0.94119 1.00760 0.96653 1.21705 0.88015 1.00505 0.94134 1.19421 0.96443 0.97239 0.95056 1.21459 0.98443 0.94752 0.94512 1.21447 0.94794 0.99309 0.94241 1.22161 1.00583 1.01025 0.93664 1.96868 1.95939 1.89591 1.12505 1.20845 0.93238 0.97342 0.94021 1.98439 1.46474 1.82863 1.74272 1.21021 0.99435 0.99544 0.92092 0.79015 0.85206 0.78604 0.74412 0.80088 0.82955 0.83189 0.81576 0.78589 0.80841 0.82042 0.81991 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 -0.70 -13.87 18.00 19.06 0.34 -13.53 16 2 C 0.48 2.40 6.08 71.23 0.43 2.83 16 3 O -0.69 -7.60 16.46 19.04 0.31 -7.29 16 4 C 0.04 -0.68 2.52 43.42 0.11 -0.57 16 5 N -0.48 15.08 1.27 -503.39 -0.64 14.44 16 6 H 0.45 -19.24 8.59 -89.69 -0.77 -20.01 16 7 H 0.43 -12.83 6.47 -89.70 -0.58 -13.41 16 8 C 0.05 -1.67 5.21 85.56 0.45 -1.22 16 9 C -0.11 3.21 5.36 -19.80 -0.11 3.11 16 10 C 0.00 0.14 9.68 22.24 0.22 0.35 16 11 C -0.11 1.94 9.75 22.48 0.22 2.15 16 12 C 0.33 -2.17 9.80 22.82 0.22 -1.95 16 13 O -0.74 -11.98 17.25 -127.47 -2.20 -14.18 16 14 O -0.75 -13.89 17.25 -127.47 -2.20 -16.09 16 15 C -0.12 1.48 9.75 22.48 0.22 1.70 16 16 C -0.03 0.60 9.68 22.24 0.22 0.81 16 17 C -0.08 1.05 4.83 -19.87 -0.10 0.96 16 18 C -0.07 0.85 9.67 22.27 0.22 1.07 16 19 C -0.08 0.61 9.79 22.28 0.22 0.83 16 20 C -0.09 0.33 6.23 22.33 0.14 0.47 16 21 Br -0.04 0.01 32.53 -20.37 -0.66 -0.65 16 22 C -0.03 0.11 6.32 22.34 0.14 0.25 16 23 Cl -0.05 0.07 27.75 -2.72 -0.08 -0.01 16 24 C -0.10 1.08 9.09 22.29 0.20 1.28 16 25 H 0.19 -4.86 7.95 -2.39 -0.02 -4.88 16 26 H 0.13 -3.08 6.67 -2.39 -0.02 -3.10 16 27 H 0.20 -8.06 8.05 -2.39 -0.02 -8.08 16 28 H 0.24 -10.12 8.06 -2.91 -0.02 -10.14 16 29 H 0.18 -2.82 7.77 -2.91 -0.02 -2.84 16 30 H 0.34 4.68 8.90 -74.06 -0.66 4.02 16 31 H 0.33 5.22 8.90 -74.05 -0.66 4.56 16 32 H 0.17 -1.31 7.77 -2.91 -0.02 -1.34 16 33 H 0.20 -4.87 8.06 -2.90 -0.02 -4.89 16 34 H 0.17 -2.86 8.04 -2.91 -0.02 -2.88 16 35 H 0.16 -1.68 8.06 -2.91 -0.02 -1.70 16 36 H 0.16 -2.57 6.73 -2.91 -0.02 -2.58 16 Total: 0.00 -87.31 354.30 -5.21 -92.52 By element: Atomic # 1 Polarization: -64.39 SS G_CDS: -2.88 Total: -67.27 kcal Atomic # 6 Polarization: 9.27 SS G_CDS: 2.80 Total: 12.07 kcal Atomic # 7 Polarization: 15.08 SS G_CDS: -0.64 Total: 14.44 kcal Atomic # 8 Polarization: -47.35 SS G_CDS: -3.74 Total: -51.09 kcal Atomic # 17 Polarization: 0.07 SS G_CDS: -0.08 Total: -0.01 kcal Atomic # 35 Polarization: 0.01 SS G_CDS: -0.66 Total: -0.65 kcal Total: -87.31 -5.21 -92.52 kcal The number of atoms in the molecule is 36 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. REAL300018405958.mol2 37 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 182.428 kcal (2) G-P(sol) polarization free energy of solvation -87.310 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.118 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.207 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.517 kcal (6) G-S(sol) free energy of system = (1) + (5) 89.911 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.86 seconds