Wall clock time and date at job start Mon Jan 13 2020 19:08:49 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 1.21589 * 1 3 3 N 1.34776 * 119.99478 * 2 1 4 4 C 1.39181 * 120.00523 * 355.45505 * 3 2 1 5 5 C 1.35163 * 120.00871 * 34.99319 * 4 3 2 6 6 C 1.40128 * 122.27801 * 179.84975 * 5 4 3 7 7 C 1.34667 * 122.50523 * 0.39394 * 6 5 4 8 8 C 1.47642 * 120.35557 * 359.84173 * 7 6 5 9 9 C 1.48120 * 117.49656 * 359.97438 * 8 7 6 10 10 N 1.32256 * 116.67028 * 179.97438 * 9 8 7 11 Xx 1.67108 * 100.50263 * 0.02562 * 10 9 8 12 11 N 1.32737 * 125.97288 * 179.97438 * 8 7 6 13 12 N 1.34777 * 120.00118 * 180.02562 * 2 1 3 14 13 C 1.47022 * 125.64577 * 179.97438 * 13 2 1 15 14 C 1.54423 * 107.27851 * 178.97505 * 14 13 2 16 15 C 1.55156 * 102.89647 * 337.81766 * 15 14 13 17 16 C 1.50699 * 111.00396 * 153.59269 * 16 15 14 18 17 N 1.32109 * 126.53609 * 302.86462 * 17 16 15 19 18 N 1.28943 * 107.64012 * 179.87391 * 18 17 16 20 19 N 1.28784 * 108.89504 * 0.39762 * 19 18 17 21 20 N 1.28943 * 108.89082 * 359.75278 * 20 19 18 22 21 C 1.47420 * 125.64848 * 0.02562 * 13 2 1 23 22 H 0.97004 * 119.99892 * 175.45162 * 3 2 1 24 23 H 1.08003 * 118.86090 * 0.02967 * 5 4 3 25 24 H 1.08002 * 118.74516 * 180.23493 * 6 5 4 26 25 H 1.08000 * 119.82254 * 179.85375 * 7 6 5 27 26 H 1.08994 * 109.88290 * 298.39676 * 14 13 2 28 27 H 1.08994 * 109.87938 * 59.40914 * 14 13 2 29 28 H 1.09000 * 110.76514 * 219.45989 * 15 14 13 30 29 H 1.09005 * 110.72202 * 96.15578 * 15 14 13 31 30 H 1.08995 * 111.00414 * 277.40591 * 16 15 14 32 31 H 1.09004 * 110.36791 * 85.24944 * 22 13 2 33 32 H 1.09004 * 110.36954 * 322.93118 * 22 13 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 1.2159 0.0000 0.0000 3 7 1.8897 1.1673 0.0000 4 6 1.1970 2.3707 -0.0955 5 6 -0.0145 2.5016 0.4892 6 6 -0.7514 3.6918 0.4257 7 6 -0.3086 4.7831 -0.2274 8 6 0.9997 4.7637 -0.9114 9 6 1.7871 3.5109 -0.8458 10 7 2.9560 3.5113 -1.4645 11 7 1.5422 5.7704 -1.5852 12 7 1.8898 -1.1672 -0.0005 13 6 3.3529 -1.3118 -0.0011 14 6 3.6643 -2.8241 0.0248 15 6 2.3637 -3.4355 0.6094 16 6 2.1808 -4.8584 0.1480 17 7 2.1207 -5.2779 -1.1033 18 7 1.9615 -6.5572 -1.0793 19 7 1.9119 -6.9484 0.1466 20 7 2.0442 -5.9234 0.9176 21 6 1.2820 -2.5102 -0.0017 22 1 2.8574 1.1686 0.0666 23 1 -0.4277 1.6607 1.0264 24 1 -1.7122 3.7347 0.9170 25 1 -0.9137 5.6774 -0.2507 26 1 3.7694 -0.8630 -0.9028 27 1 3.7734 -0.8294 0.8812 28 1 4.5144 -3.0325 0.6745 29 1 3.8470 -3.1976 -0.9828 30 1 2.3590 -3.3763 1.6978 31 1 1.0488 -2.8203 -1.0203 32 1 0.3825 -2.5201 0.6139 RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300020232019.mol2 33 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 19:08:49 Heat of formation + Delta-G solvation = 245.817918 kcal Electronic energy + Delta-G solvation = -22729.498044 eV Core-core repulsion = 19074.086173 eV Total energy + Delta-G solvation = -3655.411870 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 283.110 amu Computer time = 1.92 seconds Orbital eigenvalues (eV) -41.22680 -40.96746 -39.10767 -37.57544 -35.37704 -34.46541 -32.75165 -31.70047 -30.61966 -29.68164 -28.94073 -27.79834 -25.84593 -24.06711 -21.92918 -21.67942 -21.35868 -20.64669 -19.71490 -19.17292 -18.46937 -17.15769 -16.46671 -16.14659 -15.93249 -15.22701 -14.86747 -14.26967 -14.11649 -13.97544 -13.54922 -13.46281 -13.28837 -12.86691 -12.74221 -12.54157 -12.27445 -12.05707 -11.62286 -11.31640 -11.21829 -11.05491 -10.71765 -10.38708 -10.18127 -10.03307 -8.95810 -8.76007 -8.40621 -8.39744 -8.33990 -8.17693 -7.71370 -2.01443 -0.59233 1.29438 1.57557 2.09543 2.76579 3.12244 3.34577 3.63461 4.04110 4.10061 4.20442 4.49382 4.64027 4.67941 4.74497 5.03494 5.15152 5.19460 5.27347 5.45798 5.49348 5.59217 5.65695 5.80513 5.81305 5.95303 6.00966 6.05438 6.11456 6.17080 6.29492 6.49400 6.51516 6.68735 7.42640 7.57480 7.94094 8.00155 8.17559 8.53850 11.30184 Molecular weight = 283.11amu Principal moments of inertia in cm(-1) A = 0.039978 B = 0.003609 C = 0.003440 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 700.210587 B = 7756.358206 C = 8136.607944 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.563 6.563 2 C 0.722 3.278 3 N -0.667 5.667 4 C 0.228 3.772 5 C -0.128 4.128 6 C -0.020 4.020 7 C -0.111 4.111 8 C 0.186 3.814 9 C 0.151 3.849 10 N -0.364 5.364 11 N -0.308 5.308 12 N -0.621 5.621 13 C 0.095 3.905 14 C -0.118 4.118 15 C 0.019 3.981 16 C 0.061 3.939 17 N -0.382 5.382 18 N -0.195 5.195 19 N -0.196 5.196 20 N -0.385 5.385 21 C 0.137 3.863 22 H 0.413 0.587 23 H 0.168 0.832 24 H 0.153 0.847 25 H 0.164 0.836 26 H 0.068 0.932 27 H 0.068 0.932 28 H 0.082 0.918 29 H 0.088 0.912 30 H 0.091 0.909 31 H 0.082 0.918 32 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.857 22.817 5.275 23.592 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 -0.439 6.439 2 C 0.425 3.575 3 N -0.314 5.314 4 C 0.123 3.877 5 C -0.155 4.155 6 C -0.044 4.044 7 C -0.136 4.136 8 C -0.044 4.044 9 C -0.084 4.084 10 N -0.120 5.120 11 N -0.064 5.064 12 N -0.356 5.356 13 C -0.028 4.028 14 C -0.157 4.157 15 C -0.003 4.003 16 C -0.221 4.221 17 N -0.247 5.247 18 N -0.187 5.187 19 N -0.187 5.187 20 N -0.250 5.250 21 C 0.014 3.986 22 H 0.250 0.750 23 H 0.185 0.815 24 H 0.171 0.829 25 H 0.182 0.818 26 H 0.086 0.914 27 H 0.086 0.914 28 H 0.101 0.899 29 H 0.106 0.894 30 H 0.109 0.891 31 H 0.101 0.899 32 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges -1.847 22.848 3.381 23.170 hybrid contribution 0.184 0.470 0.563 0.756 sum -1.663 23.318 3.944 23.707 Atomic orbital electron populations 1.90934 1.10769 1.85177 1.57011 1.15228 0.84889 0.79067 0.78331 1.42475 1.11135 1.02685 1.75067 1.17426 0.94099 0.82437 0.93747 1.21013 0.94361 0.99417 1.00755 1.20930 0.99236 0.90699 0.93516 1.21745 0.86461 1.01584 1.03851 1.26334 0.91762 0.93266 0.93069 1.25142 0.93488 0.91949 0.97848 1.87853 1.06144 1.09567 1.08471 1.87976 1.14674 0.95689 1.08092 1.47653 1.07655 1.04861 1.75470 1.22202 0.80124 0.99211 1.01270 1.22674 0.98136 0.91333 1.03513 1.19999 0.93444 0.87526 0.99360 1.24698 1.12598 0.95590 0.89259 1.74582 1.22317 1.05851 1.21970 1.77968 1.20610 1.03728 1.16364 1.77971 1.20976 1.22781 0.96997 1.74633 1.22064 0.96674 1.31604 1.22319 0.96371 0.77321 1.02616 0.74998 0.81488 0.82915 0.81843 0.91353 0.91361 0.89924 0.89355 0.89052 0.89944 0.90108 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 71. 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 -0.56 -9.06 13.99 5.29 0.07 -8.99 16 2 C 0.72 9.98 8.30 -86.92 -0.72 9.26 16 3 N -0.67 -7.27 5.29 -12.63 -0.07 -7.33 16 4 C 0.23 2.33 6.51 -81.30 -0.53 1.80 16 5 C -0.13 -1.06 8.55 -39.97 -0.34 -1.40 16 6 C -0.02 -0.10 9.83 -40.14 -0.39 -0.50 16 7 C -0.11 -0.62 10.27 -37.01 -0.38 -1.00 16 8 C 0.19 1.86 7.36 -79.58 -0.59 1.27 16 9 C 0.15 1.71 7.34 -79.31 -0.58 1.13 16 10 N -0.36 -5.01 19.00 35.14 0.67 -4.34 16 11 N -0.31 -3.79 19.05 34.97 0.67 -3.12 16 12 N -0.62 -8.83 3.33 -176.18 -0.59 -9.41 16 13 C 0.09 1.12 6.16 -3.01 -0.02 1.10 16 14 C -0.12 -1.78 6.42 -24.84 -0.16 -1.94 16 15 C 0.02 0.37 3.57 -89.62 -0.32 0.05 16 16 C 0.06 1.57 7.01 -156.72 -1.10 0.47 16 17 N -0.38 -10.82 12.19 32.44 0.40 -10.43 16 18 N -0.20 -6.00 13.47 60.35 0.81 -5.18 16 19 N -0.20 -6.04 13.47 60.35 0.81 -5.23 16 20 N -0.39 -11.15 12.43 32.44 0.40 -10.74 16 21 C 0.14 2.39 6.36 -2.53 -0.02 2.37 16 22 H 0.41 3.84 7.81 -40.82 -0.32 3.52 16 23 H 0.17 1.56 6.03 -52.48 -0.32 1.24 16 24 H 0.15 0.25 8.06 -52.49 -0.42 -0.18 16 25 H 0.16 0.45 8.06 -52.49 -0.42 0.02 16 26 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 27 H 0.07 0.62 8.12 -51.93 -0.42 0.20 16 28 H 0.08 1.12 8.14 -51.93 -0.42 0.69 16 29 H 0.09 1.53 7.96 -51.93 -0.41 1.11 16 30 H 0.09 1.62 8.14 -51.93 -0.42 1.20 16 31 H 0.08 1.64 7.90 -51.93 -0.41 1.23 16 32 H 0.08 1.43 8.04 -51.93 -0.42 1.01 16 LS Contribution 286.30 15.07 4.31 4.31 Total: -1.00 -35.44 286.30 -2.07 -37.51 By element: Atomic # 1 Polarization: 14.77 SS G_CDS: -4.41 Total: 10.35 kcal Atomic # 6 Polarization: 17.75 SS G_CDS: -5.15 Total: 12.60 kcal Atomic # 7 Polarization: -58.89 SS G_CDS: 3.11 Total: -55.79 kcal Atomic # 8 Polarization: -9.06 SS G_CDS: 0.07 Total: -8.99 kcal Total LS contribution 4.31 Total: 4.31 kcal Total: -35.44 -2.07 -37.51 kcal The number of atoms in the molecule is 32 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. REAL300020232019.mol2 33 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 283.323 kcal (2) G-P(sol) polarization free energy of solvation -35.439 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 247.884 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.066 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.505 kcal (6) G-S(sol) free energy of system = (1) + (5) 245.818 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.92 seconds