Wall clock time and date at job start Mon Jan 13 2020 15:19:37 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21531 * 1 3 3 N 1.34778 * 120.00045 * 2 1 4 4 C 1.39641 * 120.00059 * 355.36303 * 3 2 1 5 5 C 1.38704 * 120.12534 * 34.99722 * 4 3 2 6 6 C 1.38299 * 120.02657 * 179.72101 * 5 4 3 7 7 Cl 1.73593 * 119.85542 * 180.29607 * 6 5 4 8 8 C 1.38480 * 120.28441 * 0.54867 * 6 5 4 9 9 C 1.38053 * 120.25626 * 359.72359 * 8 6 5 10 10 C 1.39203 * 119.96780 * 0.02562 * 9 8 6 11 11 C 1.48389 * 120.14153 * 179.97438 * 10 9 8 12 12 N 1.32882 * 126.66198 * 179.70610 * 11 10 9 13 13 N 1.28931 * 107.54591 * 179.90234 * 12 11 10 14 14 N 1.28737 * 109.11755 * 0.36809 * 13 12 11 15 15 N 1.28927 * 109.11275 * 359.77059 * 14 13 12 16 16 C 1.48047 * 119.99647 * 180.02562 * 2 1 3 17 17 C 1.39542 * 119.96758 * 180.02562 * 16 2 1 18 18 C 1.37967 * 119.91171 * 179.97438 * 17 16 2 19 19 C 1.39070 * 119.90797 * 359.97438 * 18 17 16 20 Xx 1.57076 * 132.77188 * 179.97438 * 19 18 17 21 20 O 1.42000 * 126.47345 * 0.02562 * 20 19 18 22 21 O 1.42087 * 107.05115 * 180.02562 * 20 19 18 23 22 C 1.42641 * 108.79753 * 0.02562 * 22 20 19 24 23 C 1.39478 * 120.34689 * 359.75304 * 19 18 17 25 24 C 1.37851 * 119.80405 * 0.50021 * 24 19 18 26 25 H 0.97005 * 119.99737 * 175.36599 * 3 2 1 27 26 H 1.08000 * 119.98616 * 359.97438 * 5 4 3 28 27 H 1.07994 * 119.87193 * 179.70118 * 8 6 5 29 28 H 1.08000 * 120.01616 * 180.02562 * 9 8 6 30 29 H 1.08000 * 120.03997 * 359.97438 * 17 16 2 31 30 H 1.08003 * 120.04688 * 179.97438 * 18 17 16 32 31 H 0.96708 * 113.99663 * 179.97438 * 21 20 19 33 32 H 1.09004 * 109.50813 * 119.98747 * 23 22 20 34 33 H 1.09008 * 109.50385 * 240.06075 * 23 22 20 35 34 H 1.08000 * 120.01694 * 179.77379 * 25 24 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 1.2153 0.0000 0.0000 3 7 1.8892 1.1672 0.0000 4 6 1.1945 2.3746 -0.0978 5 6 -0.0498 2.5121 0.4996 6 6 -0.7335 3.7106 0.4064 7 17 -2.2870 3.8804 1.1622 8 6 -0.1866 4.7742 -0.2917 9 6 1.0485 4.6484 -0.8955 10 6 1.7483 3.4485 -0.8040 11 6 3.0759 3.3089 -1.4520 12 7 3.8540 2.2318 -1.4426 13 7 4.9159 2.5135 -2.1174 14 7 4.8364 3.7263 -2.5418 15 7 3.7201 4.2385 -2.1495 16 6 1.9555 -1.2822 -0.0006 17 6 3.3509 -1.2815 0.0000 18 6 4.0395 -2.4770 0.0000 19 6 3.3409 -3.6796 0.0000 20 8 5.1416 -5.6527 -0.0007 21 8 2.6260 -5.9782 -0.0009 22 6 1.4880 -5.1183 -0.0012 23 6 1.9462 -3.6843 0.0052 24 6 1.2569 -2.4905 -0.0001 25 1 2.8569 1.1685 0.0679 26 1 -0.4830 1.6842 1.0412 27 1 -0.7284 5.7055 -0.3643 28 1 1.4716 5.4805 -1.4386 29 1 3.8911 -0.3463 0.0004 30 1 5.1195 -2.4790 0.0000 31 1 5.2192 -6.6166 -0.0006 32 1 0.8882 -5.3086 -0.8913 33 1 0.8882 -5.3081 0.8890 34 1 0.1769 -2.4902 0.0002 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019922057.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 15:19:37 Heat of formation + Delta-G solvation = 191.211659 kcal Electronic energy + Delta-G solvation = -27896.889768 eV Core-core repulsion = 23479.190767 eV Total energy + Delta-G solvation = -4417.699001 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.061 amu Computer time = 4.19 seconds Orbital eigenvalues (eV) -41.55071 -40.97452 -39.65933 -38.26444 -36.40145 -35.33602 -34.70419 -32.29820 -31.87386 -31.76429 -31.53849 -31.03516 -29.55837 -28.37109 -25.88213 -24.50542 -23.26666 -22.54270 -22.30780 -20.77887 -20.20995 -20.11768 -18.26739 -17.43597 -16.37495 -15.87048 -15.66177 -15.53338 -15.33322 -15.09223 -14.79963 -14.67027 -14.51774 -14.47094 -14.27732 -13.84075 -13.59508 -13.48441 -13.28976 -13.00337 -12.72237 -11.89852 -11.82537 -11.80493 -11.46719 -10.90444 -10.73381 -10.62521 -10.27047 -10.14391 -10.03146 -9.90184 -9.42506 -9.29814 -9.16970 -9.01496 -8.88870 -8.83705 -8.29201 -7.42306 -5.81457 -2.18380 -0.10432 0.38916 1.16441 1.43410 2.22396 2.26148 2.83924 3.13967 3.57079 3.77426 3.81450 4.08539 4.15030 4.19167 4.36556 4.42849 4.77829 4.86775 5.04126 5.11179 5.19766 5.26413 5.29558 5.30326 5.41177 5.46204 5.55694 5.58142 5.72390 5.96815 6.17251 6.24098 6.28095 6.42575 6.50248 6.96966 7.06625 7.15516 7.32931 7.50664 7.60348 7.96705 8.09867 10.85506 Molecular weight = 343.06amu Principal moments of inertia in cm(-1) A = 0.010720 B = 0.003656 C = 0.002773 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2611.207158 B = 7656.229645 C =10095.737973 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.517 6.517 2 C 0.559 3.441 3 N -0.638 5.638 4 C 0.161 3.839 5 C -0.112 4.112 6 C -0.030 4.030 7 Cl -0.078 7.078 8 C -0.119 4.119 9 C -0.075 4.075 10 C 0.028 3.972 11 C 0.084 3.916 12 N -0.390 5.390 13 N -0.180 5.180 14 N -0.180 5.180 15 N -0.360 5.360 16 C -0.110 4.110 17 C -0.036 4.036 18 C -0.123 4.123 19 C 0.281 3.719 20 O -0.566 6.566 21 O -0.450 6.450 22 C 0.092 3.908 23 C -0.088 4.088 24 C -0.038 4.038 25 H 0.427 0.573 26 H 0.150 0.850 27 H 0.134 0.866 28 H 0.145 0.855 29 H 0.176 0.824 30 H 0.176 0.824 31 H 0.352 0.648 32 H 0.074 0.926 33 H 0.073 0.927 34 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.901 -4.781 7.544 12.609 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 -0.394 6.394 2 C 0.347 3.653 3 N -0.286 5.286 4 C 0.064 3.936 5 C -0.132 4.132 6 C -0.058 4.058 7 Cl -0.049 7.049 8 C -0.139 4.139 9 C -0.096 4.096 10 C 0.022 3.978 11 C -0.193 4.193 12 N -0.256 5.256 13 N -0.170 5.170 14 N -0.172 5.172 15 N -0.224 5.224 16 C -0.113 4.113 17 C -0.055 4.055 18 C -0.141 4.141 19 C 0.266 3.734 20 O -0.398 6.398 21 O -0.391 6.391 22 C 0.010 3.990 23 C -0.089 4.089 24 C -0.057 4.057 25 H 0.272 0.728 26 H 0.168 0.832 27 H 0.152 0.848 28 H 0.162 0.838 29 H 0.193 0.807 30 H 0.193 0.807 31 H 0.188 0.812 32 H 0.092 0.908 33 H 0.090 0.910 34 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -8.677 -4.404 7.081 12.034 hybrid contribution 0.053 -0.941 0.271 0.981 sum -8.624 -5.346 7.352 12.530 Atomic orbital electron populations 1.90783 1.12778 1.87070 1.48802 1.17977 0.87108 0.83243 0.77011 1.43462 1.12543 1.03104 1.69502 1.17316 0.92847 0.85565 0.97916 1.20925 0.94224 0.97151 1.00939 1.20613 0.88395 0.95575 1.01236 1.98339 1.27809 1.97867 1.80923 1.20925 0.96010 0.98196 0.98739 1.20993 0.93101 0.96994 0.98491 1.17572 0.91580 0.93384 0.95228 1.23541 0.97548 0.91359 1.06876 1.74302 1.02359 1.26883 1.22065 1.77930 1.16317 1.10504 1.12265 1.78017 1.13038 1.04053 1.22042 1.74922 1.03158 1.29270 1.15097 1.20155 0.93606 0.94175 1.03379 1.21620 0.92647 0.96068 0.95146 1.21636 1.04987 0.85814 1.01626 1.30974 0.80081 0.58968 1.03396 1.93518 1.21308 1.25011 1.99986 1.94945 1.18929 1.27958 1.97241 1.20636 0.92746 0.84266 1.01337 1.23130 0.86572 0.97829 1.01324 1.21084 1.02099 0.87315 0.95158 0.72819 0.83220 0.84809 0.83761 0.80653 0.80653 0.81177 0.90837 0.90951 0.80665 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.52 -8.33 13.76 5.34 0.07 -8.25 16 2 C 0.56 8.13 7.62 -12.24 -0.09 8.04 16 3 N -0.64 -10.27 4.68 -10.50 -0.05 -10.32 16 4 C 0.16 2.83 6.30 -83.48 -0.53 2.30 16 5 C -0.11 -1.78 8.47 -39.39 -0.33 -2.11 16 6 C -0.03 -0.44 6.32 -39.47 -0.25 -0.69 16 7 Cl -0.08 -1.00 28.94 -51.86 -1.50 -2.50 16 8 C -0.12 -1.71 9.81 -39.56 -0.39 -2.10 16 9 C -0.07 -1.27 9.69 -39.29 -0.38 -1.65 16 10 C 0.03 0.55 5.89 -104.71 -0.62 -0.06 16 11 C 0.08 2.01 7.87 -156.42 -1.23 0.78 16 12 N -0.39 -9.34 9.75 32.13 0.31 -9.02 16 13 N -0.18 -4.77 13.45 60.35 0.81 -3.96 16 14 N -0.18 -5.00 13.45 60.35 0.81 -4.18 16 15 N -0.36 -9.46 12.15 32.13 0.39 -9.07 16 16 C -0.11 -1.27 5.88 -104.89 -0.62 -1.89 16 17 C -0.04 -0.39 9.53 -39.19 -0.37 -0.76 16 18 C -0.12 -1.25 10.08 -39.37 -0.40 -1.64 16 19 C 0.28 3.37 10.27 -38.81 -0.40 2.97 16 20 O -0.57 -9.31 18.54 -56.57 -1.05 -10.36 16 21 O -0.45 -7.30 15.05 -56.57 -0.85 -8.15 16 22 C 0.09 1.05 7.74 35.93 0.28 1.33 16 23 C -0.09 -0.93 6.30 -104.38 -0.66 -1.59 16 24 C -0.04 -0.38 9.58 -39.23 -0.38 -0.75 16 25 H 0.43 6.88 4.53 -40.82 -0.18 6.69 16 26 H 0.15 2.33 6.21 -52.49 -0.33 2.01 16 27 H 0.13 1.55 8.06 -52.49 -0.42 1.13 16 28 H 0.14 2.42 7.88 -52.49 -0.41 2.01 16 29 H 0.18 1.91 6.40 -52.49 -0.34 1.57 16 30 H 0.18 1.50 8.06 -52.48 -0.42 1.08 16 31 H 0.35 4.62 9.30 45.56 0.42 5.05 16 32 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 33 H 0.07 0.69 8.14 -51.92 -0.42 0.27 16 34 H 0.18 1.49 7.64 -52.49 -0.40 1.09 16 LS Contribution 325.49 15.07 4.91 4.91 Total: -1.00 -32.11 325.49 -5.43 -37.54 By element: Atomic # 1 Polarization: 24.14 SS G_CDS: -2.93 Total: 21.21 kcal Atomic # 6 Polarization: 8.53 SS G_CDS: -6.36 Total: 2.17 kcal Atomic # 7 Polarization: -38.84 SS G_CDS: 2.28 Total: -36.56 kcal Atomic # 8 Polarization: -24.93 SS G_CDS: -1.83 Total: -26.76 kcal Atomic # 17 Polarization: -1.00 SS G_CDS: -1.50 Total: -2.50 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -32.11 -5.43 -37.54 kcal The number of atoms in the molecule is 34 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. REAL300019922057.mol2 35 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 228.754 kcal (2) G-P(sol) polarization free energy of solvation -32.109 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.645 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.434 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.542 kcal (6) G-S(sol) free energy of system = (1) + (5) 191.212 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.19 seconds