Wall clock time and date at job start Tue Jan 14 2020 11:27:15 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 1.21923 * 1 3 3 O 1.21918 * 119.99870 * 2 1 4 4 C 1.50691 * 120.00051 * 180.02562 * 2 1 3 5 5 H 1.08998 * 109.47430 * 269.99945 * 4 2 1 6 6 C 1.53004 * 109.47555 * 29.99806 * 4 2 1 7 7 C 1.53002 * 109.47249 * 180.02562 * 6 4 2 8 8 C 1.53004 * 109.46967 * 299.99912 * 7 6 4 9 9 H 1.08998 * 109.46793 * 300.00161 * 8 7 6 10 10 C 1.52995 * 109.46677 * 180.02562 * 8 7 6 11 11 N 1.46493 * 109.47781 * 65.00245 * 10 8 7 12 12 C 1.34782 * 120.00289 * 180.02562 * 11 10 8 13 13 O 1.21582 * 119.99713 * 359.97438 * 12 11 10 14 14 N 1.34770 * 119.99879 * 179.97438 * 12 11 10 15 15 C 1.39184 * 119.99923 * 175.45232 * 14 12 11 16 16 C 1.35156 * 120.01031 * 34.99628 * 15 14 12 17 17 C 1.40123 * 122.27976 * 179.82529 * 16 15 14 18 18 C 1.34675 * 122.50479 * 0.44317 * 17 16 15 19 19 C 1.47639 * 120.35040 * 359.78620 * 18 17 16 20 20 C 1.48108 * 117.50381 * 0.02562 * 19 18 17 21 21 N 1.32248 * 116.67975 * 179.97438 * 20 19 18 22 Xx 1.67125 * 100.49652 * 0.02562 * 21 20 19 23 22 N 1.32743 * 125.96629 * 180.02562 * 19 18 17 24 23 C 1.52995 * 109.46995 * 60.00091 * 8 7 6 25 24 C 1.52996 * 109.47403 * 150.00017 * 4 2 1 26 25 H 1.09000 * 109.46711 * 300.00086 * 6 4 2 27 26 H 1.08998 * 109.46638 * 59.99654 * 6 4 2 28 27 H 1.09001 * 109.46576 * 180.02562 * 7 6 4 29 28 H 1.08998 * 109.47037 * 59.99915 * 7 6 4 30 29 H 1.09007 * 109.46619 * 185.00279 * 10 8 7 31 30 H 1.09005 * 109.47210 * 304.99244 * 10 8 7 32 31 H 0.97004 * 120.00161 * 359.97438 * 11 10 8 33 32 H 0.97003 * 120.00270 * 355.44550 * 14 12 11 34 33 H 1.08010 * 118.86081 * 0.02562 * 16 15 14 35 34 H 1.07996 * 118.74935 * 180.27322 * 17 16 15 36 35 H 1.08001 * 119.82087 * 179.80966 * 18 17 16 37 36 H 1.08998 * 109.47293 * 60.00376 * 24 8 7 38 37 H 1.08997 * 109.46898 * 179.97438 * 24 8 7 39 38 H 1.08997 * 109.47474 * 59.99612 * 25 4 2 40 39 H 1.09008 * 109.47223 * 300.00038 * 25 4 2 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 1 2.1544 -1.6202 1.0269 6 6 1.1459 -2.3711 -0.7223 7 6 1.9107 -3.6963 -0.7223 8 6 3.2478 -3.5134 -1.4431 9 1 3.0664 -3.1985 -2.4708 10 6 4.0122 -4.8387 -1.4436 11 7 3.2765 -5.8266 -2.2366 12 6 3.7637 -7.0753 -2.3779 13 8 4.8141 -7.3817 -1.8477 14 7 3.0866 -7.9843 -3.1069 15 6 3.6345 -9.2438 -3.3319 16 6 4.3798 -9.8378 -2.3735 17 6 4.9507 -11.1055 -2.5479 18 6 4.8043 -11.8153 -3.6830 19 6 4.0155 -11.2715 -4.8063 20 6 3.4051 -9.9338 -4.6291 21 7 2.7026 -9.4622 -5.6455 22 7 3.7994 -11.8724 -5.9701 23 6 4.0746 -2.4474 -0.7215 24 6 3.3096 -1.1218 -0.7217 25 1 0.1935 -2.5017 -0.2084 26 1 0.9642 -2.0560 -1.7498 27 1 1.3218 -4.4556 -1.2368 28 1 2.0920 -4.0111 0.3054 29 1 5.0007 -4.6877 -1.8776 30 1 4.1161 -5.1986 -0.4200 31 1 2.4383 -5.5824 -2.6593 32 1 2.2173 -7.7608 -3.4748 33 1 4.5382 -9.3186 -1.4397 34 1 5.5325 -11.5284 -1.7423 35 1 5.2661 -12.7875 -3.7718 36 1 4.2560 -2.7622 0.3062 37 1 5.0273 -2.3174 -1.2347 38 1 3.8987 -0.3624 -0.2076 39 1 3.1279 -0.8067 -1.7493 RHF calculation, no. of doubly occupied orbitals= 58 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=-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 REAL300013458638.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:27:15 Heat of formation + Delta-G solvation = 30.013834 kcal Electronic energy + Delta-G solvation = -25295.923474 eV Core-core repulsion = 21356.407558 eV Total energy + Delta-G solvation = -3939.515916 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 301.144 amu Computer time = 4.49 seconds Orbital eigenvalues (eV) -41.18829 -39.23444 -38.55380 -36.70270 -35.59721 -34.83289 -34.44411 -32.28835 -32.22879 -30.80626 -30.09959 -28.91507 -26.25328 -25.50202 -22.77420 -22.04535 -21.53818 -21.30635 -20.58988 -19.59074 -18.79909 -17.63225 -17.52317 -16.47880 -16.17942 -15.79367 -15.46524 -15.07405 -14.54929 -14.36513 -14.29328 -14.04054 -13.73401 -13.56961 -13.41990 -13.01032 -12.87809 -12.76944 -12.50025 -12.36968 -11.83162 -11.75071 -11.65953 -11.34905 -11.26718 -10.68605 -10.58223 -10.54257 -10.36843 -10.28037 -9.63420 -9.47925 -9.30023 -8.47518 -8.33510 -7.53751 -7.43580 -6.88880 -2.13078 -0.71963 1.16028 1.45759 1.95969 2.57640 2.97295 3.27248 3.67880 3.91127 4.08347 4.52247 4.61916 4.73951 4.91669 5.04054 5.05764 5.33101 5.41708 5.43626 5.55963 5.57813 5.65639 5.71611 5.76774 5.83392 5.91702 5.96874 6.01433 6.04119 6.12904 6.16944 6.20605 6.31174 6.38038 6.42866 6.56161 6.64685 6.76611 6.94195 7.12689 7.25698 7.32890 7.38176 7.98321 10.65251 11.03746 Molecular weight = 301.14amu Principal moments of inertia in cm(-1) A = 0.036115 B = 0.002580 C = 0.002494 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 775.114384 B =10849.131256 C =11225.478734 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.493 3.507 3 O -0.701 6.701 4 C -0.154 4.154 5 H 0.061 0.939 6 C -0.092 4.092 7 C -0.112 4.112 8 C -0.099 4.099 9 H 0.075 0.925 10 C 0.141 3.859 11 N -0.728 5.728 12 C 0.705 3.295 13 O -0.564 6.564 14 N -0.670 5.670 15 C 0.227 3.773 16 C -0.128 4.128 17 C -0.021 4.021 18 C -0.109 4.109 19 C 0.186 3.814 20 C 0.149 3.851 21 N -0.366 5.366 22 N -0.301 5.301 23 C -0.109 4.109 24 C -0.091 4.091 25 H 0.065 0.935 26 H 0.052 0.948 27 H 0.051 0.949 28 H 0.060 0.940 29 H 0.070 0.930 30 H 0.072 0.928 31 H 0.402 0.598 32 H 0.414 0.586 33 H 0.167 0.833 34 H 0.154 0.846 35 H 0.165 0.835 36 H 0.061 0.939 37 H 0.058 0.942 38 H 0.067 0.933 39 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.447 -27.942 -3.747 30.065 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 -0.618 6.618 2 C 0.329 3.671 3 O -0.618 6.618 4 C -0.175 4.175 5 H 0.079 0.921 6 C -0.130 4.130 7 C -0.150 4.150 8 C -0.118 4.118 9 H 0.094 0.906 10 C 0.018 3.982 11 N -0.382 5.382 12 C 0.405 3.595 13 O -0.440 6.440 14 N -0.316 5.316 15 C 0.122 3.878 16 C -0.155 4.155 17 C -0.045 4.045 18 C -0.135 4.135 19 C -0.045 4.045 20 C -0.086 4.086 21 N -0.122 5.122 22 N -0.057 5.057 23 C -0.147 4.147 24 C -0.129 4.129 25 H 0.084 0.916 26 H 0.071 0.929 27 H 0.069 0.931 28 H 0.079 0.921 29 H 0.088 0.912 30 H 0.090 0.910 31 H 0.237 0.763 32 H 0.251 0.749 33 H 0.184 0.816 34 H 0.171 0.829 35 H 0.182 0.818 36 H 0.080 0.920 37 H 0.077 0.923 38 H 0.086 0.914 39 H 0.071 0.929 Dipole moment (debyes) X Y Z Total from point charges 10.102 -27.845 -5.816 30.186 hybrid contribution -0.368 -0.026 0.197 0.419 sum 9.734 -27.871 -5.619 30.051 Atomic orbital electron populations 1.90600 1.18177 1.90580 1.62493 1.18245 0.86230 0.86398 0.76241 1.90601 1.74067 1.34673 1.62429 1.22218 0.96149 1.00918 0.98239 0.92081 1.21232 0.98447 0.92689 1.00614 1.21674 0.94930 0.98366 0.99998 1.21469 0.96131 0.93245 1.00985 0.90614 1.21520 0.94858 0.86622 0.95241 1.45260 1.27525 1.09617 1.55821 1.15813 0.83312 0.80652 0.79687 1.90937 1.22924 1.78776 1.51401 1.42459 1.22193 1.11667 1.55315 1.17398 0.99522 0.84911 0.85941 1.20989 0.99442 0.94836 1.00204 1.20933 0.94177 0.92504 0.96855 1.21758 0.99367 1.01941 0.90401 1.26389 0.89726 0.93366 0.94978 1.25072 0.96514 0.92918 0.94126 1.87873 1.03857 1.03237 1.17271 1.87994 1.19743 0.89885 1.08118 1.21562 0.97713 0.95435 0.99953 1.21230 0.96097 0.94887 1.00665 0.91601 0.92911 0.93071 0.92094 0.91191 0.90951 0.76315 0.74914 0.81554 0.82878 0.81783 0.92008 0.92333 0.91420 0.92856 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 89. 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 -25.07 17.07 -20.23 -0.35 -25.42 16 2 C 0.49 16.12 7.55 36.00 0.27 16.39 16 3 O -0.70 -25.09 17.07 -20.22 -0.35 -25.44 16 4 C -0.15 -3.73 2.65 -91.78 -0.24 -3.97 16 5 H 0.06 1.42 8.14 -51.93 -0.42 1.00 16 6 C -0.09 -1.87 4.80 -26.73 -0.13 -2.00 16 7 C -0.11 -1.60 5.08 -26.73 -0.14 -1.73 16 8 C -0.10 -1.27 2.22 -90.62 -0.20 -1.47 16 9 H 0.08 0.97 8.14 -51.93 -0.42 0.55 16 10 C 0.14 1.50 5.06 -4.05 -0.02 1.48 16 11 N -0.73 -6.69 5.29 -65.23 -0.34 -7.03 16 12 C 0.70 7.00 8.38 -86.92 -0.73 6.27 16 13 O -0.56 -6.96 13.73 5.29 0.07 -6.89 16 14 N -0.67 -5.37 5.34 -12.63 -0.07 -5.44 16 15 C 0.23 1.84 6.51 -81.29 -0.53 1.31 16 16 C -0.13 -0.80 8.55 -39.97 -0.34 -1.15 16 17 C -0.02 -0.07 9.83 -40.14 -0.39 -0.47 16 18 C -0.11 -0.47 10.27 -37.01 -0.38 -0.85 16 19 C 0.19 1.60 7.36 -79.59 -0.59 1.02 16 20 C 0.15 1.45 7.34 -79.31 -0.58 0.87 16 21 N -0.37 -4.53 19.00 35.14 0.67 -3.86 16 22 N -0.30 -3.35 19.05 34.97 0.67 -2.69 16 23 C -0.11 -1.60 5.21 -26.71 -0.14 -1.74 16 24 C -0.09 -1.88 4.80 -26.71 -0.13 -2.00 16 25 H 0.07 1.44 7.85 -51.93 -0.41 1.03 16 26 H 0.05 1.10 8.14 -51.93 -0.42 0.68 16 27 H 0.05 0.60 7.18 -51.93 -0.37 0.23 16 28 H 0.06 0.86 8.14 -51.93 -0.42 0.43 16 29 H 0.07 0.76 8.14 -51.93 -0.42 0.34 16 30 H 0.07 0.79 8.14 -51.93 -0.42 0.37 16 31 H 0.40 3.02 7.67 -40.82 -0.31 2.70 16 32 H 0.41 2.65 8.84 -40.82 -0.36 2.29 16 33 H 0.17 1.19 6.03 -52.48 -0.32 0.87 16 34 H 0.15 0.02 8.06 -52.49 -0.42 -0.41 16 35 H 0.16 0.24 8.06 -52.49 -0.42 -0.18 16 36 H 0.06 0.87 8.14 -51.93 -0.42 0.45 16 37 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 38 H 0.07 1.49 7.85 -51.93 -0.41 1.09 16 39 H 0.05 1.13 8.14 -51.92 -0.42 0.71 16 LS Contribution 327.00 15.07 4.93 4.93 Total: -1.00 -41.50 327.00 -5.87 -47.36 By element: Atomic # 1 Polarization: 19.32 SS G_CDS: -6.83 Total: 12.49 kcal Atomic # 6 Polarization: 16.24 SS G_CDS: -4.27 Total: 11.97 kcal Atomic # 7 Polarization: -19.93 SS G_CDS: 0.92 Total: -19.01 kcal Atomic # 8 Polarization: -57.12 SS G_CDS: -0.62 Total: -57.74 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -41.50 -5.87 -47.36 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. REAL300013458638.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 77.375 kcal (2) G-P(sol) polarization free energy of solvation -41.496 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 35.879 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.866 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.362 kcal (6) G-S(sol) free energy of system = (1) + (5) 30.014 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.50 seconds