Wall clock time and date at job start Mon Jan 13 2020 20:39:28 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 1.21283 * 1 3 3 C 1.50698 * 120.00241 * 2 1 4 4 C 1.53008 * 109.47078 * 0.02562 * 3 2 1 5 5 C 1.50698 * 109.47078 * 179.97438 * 4 3 2 6 6 C 1.38072 * 120.14011 * 264.97546 * 5 4 3 7 7 C 1.38399 * 120.05272 * 180.02562 * 6 5 4 8 8 C 1.38365 * 120.38274 * 0.02562 * 7 6 5 9 9 C 1.38048 * 120.04967 * 359.92674 * 8 7 6 10 10 C 1.39095 * 120.14723 * 84.99716 * 5 4 3 11 Xx 1.57018 * 132.96968 * 359.95918 * 10 5 4 12 11 O 1.41996 * 126.48345 * 359.97438 * 11 10 5 13 12 O 1.42113 * 107.04086 * 180.02562 * 11 10 5 14 13 C 1.42664 * 108.78305 * 0.02562 * 13 11 10 15 14 N 1.34769 * 119.99899 * 180.02562 * 2 1 3 16 15 C 1.46502 * 119.99970 * 354.99943 * 15 2 1 17 16 C 1.50703 * 115.55125 * 279.60373 * 16 15 2 18 17 N 1.32104 * 126.53832 * 174.41543 * 17 16 15 19 18 N 1.28938 * 107.64442 * 179.87248 * 18 17 16 20 19 N 1.28788 * 108.89108 * 0.39968 * 19 18 17 21 20 N 1.28942 * 108.89166 * 359.74934 * 20 19 18 22 21 C 1.52999 * 117.50029 * 133.89975 * 16 15 2 23 22 C 1.52998 * 117.50024 * 65.27366 * 16 15 2 24 23 H 1.08997 * 109.47584 * 240.00983 * 3 2 1 25 24 H 1.08998 * 109.46975 * 120.00205 * 3 2 1 26 25 H 1.09001 * 109.47337 * 59.99291 * 4 3 2 27 26 H 1.08998 * 109.46759 * 299.99571 * 4 3 2 28 27 H 1.07997 * 119.96919 * 0.04166 * 6 5 4 29 28 H 1.07997 * 119.80559 * 179.97438 * 7 6 5 30 29 H 1.08000 * 119.96160 * 180.02562 * 8 7 6 31 30 H 0.96696 * 114.00692 * 180.02562 * 12 11 10 32 31 H 1.09000 * 109.50348 * 119.98366 * 14 13 11 33 32 H 1.09002 * 109.49832 * 240.05455 * 14 13 11 34 33 H 0.97002 * 120.00240 * 175.00466 * 15 2 1 35 34 H 1.09001 * 117.49873 * 359.97438 * 22 16 15 36 35 H 1.08994 * 117.50036 * 145.01966 * 22 16 15 37 36 H 1.09001 * 117.50470 * 214.98009 * 23 16 15 38 37 H 1.09004 * 117.49828 * 0.02562 * 23 16 15 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9721 2.4681 0.0006 5 6 1.7257 3.7731 0.0013 6 6 1.9818 4.4252 1.1911 7 6 2.6736 5.6239 1.1895 8 6 3.1122 6.1772 -0.0004 9 6 2.8625 5.5333 -1.1957 10 6 2.1658 4.3262 -1.1967 11 8 1.4202 2.6865 -3.1686 12 8 2.7015 4.8531 -3.4832 13 6 3.2037 5.8733 -2.6216 14 7 1.8867 -1.1671 -0.0005 15 6 1.1583 -2.4335 0.1095 16 6 0.7403 -2.8239 1.5038 17 7 -0.0093 -3.8587 1.8394 18 7 -0.1364 -3.8493 3.1225 19 7 0.5028 -2.8372 3.5975 20 7 1.0487 -2.1933 2.6228 21 6 1.5466 -3.5578 -0.8528 22 6 0.2233 -2.8130 -1.0406 23 1 2.5929 1.3629 -0.8900 24 1 2.5930 1.3627 0.8900 25 1 0.3457 2.4101 0.8908 26 1 0.3452 2.4105 -0.8891 27 1 1.6423 3.9993 2.1236 28 1 2.8714 6.1307 2.1224 29 1 3.6518 7.1127 0.0063 30 1 1.4564 2.5802 -4.1290 31 1 4.2861 5.9419 -2.7312 32 1 2.7500 6.8285 -2.8858 33 1 2.8539 -1.1688 -0.0737 34 1 2.3438 -3.3551 -1.5681 35 1 1.4999 -4.5800 -0.4776 36 1 -0.6939 -3.3453 -0.7889 37 1 0.1505 -2.1206 -1.8793 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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) 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 REAL300019943372.mol2 38 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 20:39:28 Heat of formation + Delta-G solvation = 184.504567 kcal Electronic energy + Delta-G solvation = -25560.356642 eV Core-core repulsion = 21575.769775 eV Total energy + Delta-G solvation = -3984.586867 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.131 amu Computer time = 6.41 seconds Orbital eigenvalues (eV) -41.03771 -40.42122 -39.29080 -36.72804 -35.53017 -34.06818 -32.48213 -32.28011 -31.09928 -30.48464 -30.01702 -29.18416 -25.93850 -25.25852 -22.69691 -22.10926 -22.03360 -21.14297 -20.48988 -19.99988 -18.75349 -17.08467 -16.55927 -16.45567 -15.93908 -15.24996 -15.16408 -15.04494 -14.69827 -14.49311 -14.13210 -13.91213 -13.81425 -13.63001 -13.26577 -13.12832 -12.79936 -12.54336 -12.16528 -11.85313 -11.67493 -11.14730 -10.99172 -10.72172 -10.54212 -10.19741 -10.02529 -10.00890 -9.84235 -9.36187 -9.21942 -9.05828 -8.96044 -8.50312 -8.29164 -8.26778 -7.44089 -5.74404 -2.12119 0.23050 0.31157 2.67875 3.10654 3.42755 3.71592 3.77831 3.93723 4.08953 4.23530 4.33814 4.60593 4.64208 4.85990 4.89408 4.99432 5.02877 5.09715 5.20821 5.26019 5.29699 5.37617 5.45167 5.52554 5.54260 5.57505 5.68695 5.76134 5.92195 6.04718 6.05621 6.18022 6.31774 6.44124 6.70876 6.90613 7.16876 7.59172 7.95662 8.06289 8.10611 8.66510 8.73921 11.42057 Molecular weight = 301.13amu Principal moments of inertia in cm(-1) A = 0.021044 B = 0.003708 C = 0.003277 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1330.213574 B = 7549.366188 C = 8541.151569 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.529 6.529 2 C 0.525 3.475 3 C -0.132 4.132 4 C -0.069 4.069 5 C -0.074 4.074 6 C -0.082 4.082 7 C -0.096 4.096 8 C -0.106 4.106 9 C -0.079 4.079 10 C 0.262 3.738 11 O -0.536 6.536 12 O -0.473 6.473 13 C 0.093 3.907 14 N -0.686 5.686 15 C 0.213 3.787 16 C 0.089 3.911 17 N -0.383 5.383 18 N -0.196 5.196 19 N -0.200 5.200 20 N -0.378 5.378 21 C -0.165 4.165 22 C -0.147 4.147 23 H 0.095 0.905 24 H 0.097 0.903 25 H 0.097 0.903 26 H 0.100 0.900 27 H 0.166 0.834 28 H 0.153 0.847 29 H 0.160 0.840 30 H 0.353 0.647 31 H 0.067 0.933 32 H 0.066 0.934 33 H 0.398 0.602 34 H 0.094 0.906 35 H 0.105 0.895 36 H 0.104 0.896 37 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.015 20.954 -7.341 24.357 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 -0.404 6.404 2 C 0.311 3.689 3 C -0.172 4.172 4 C -0.107 4.107 5 C -0.074 4.074 6 C -0.100 4.100 7 C -0.114 4.114 8 C -0.124 4.124 9 C -0.080 4.080 10 C 0.247 3.753 11 O -0.369 6.369 12 O -0.413 6.413 13 C 0.012 3.988 14 N -0.336 5.336 15 C 0.122 3.878 16 C -0.194 4.194 17 N -0.248 5.248 18 N -0.188 5.188 19 N -0.191 5.191 20 N -0.243 5.243 21 C -0.204 4.204 22 C -0.186 4.186 23 H 0.114 0.886 24 H 0.116 0.884 25 H 0.115 0.885 26 H 0.119 0.881 27 H 0.184 0.816 28 H 0.170 0.830 29 H 0.177 0.823 30 H 0.190 0.810 31 H 0.084 0.916 32 H 0.084 0.916 33 H 0.232 0.768 34 H 0.113 0.887 35 H 0.124 0.876 36 H 0.123 0.877 37 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 8.732 20.625 -5.753 23.124 hybrid contribution 0.747 -0.019 -1.803 1.952 sum 9.479 20.606 -7.556 23.907 Atomic orbital electron populations 1.90709 1.13926 1.87343 1.48408 1.20238 0.88193 0.84809 0.75637 1.21600 0.98981 0.91966 1.04700 1.20479 0.96847 0.86760 1.06589 1.20737 0.99406 1.00083 0.87166 1.21335 0.98931 0.94848 0.94899 1.21523 0.95749 0.95058 0.99052 1.21076 1.01188 1.01014 0.89080 1.23320 0.96443 0.89817 0.98427 1.30581 1.01383 0.85389 0.57928 1.93516 1.79057 1.38665 1.25699 1.94968 1.78326 1.38141 1.29874 1.20543 0.98672 0.94881 0.84733 1.44943 1.09546 1.04231 1.74896 1.17384 0.99974 0.84126 0.86287 1.24205 1.04762 0.96397 0.93993 1.74543 1.20017 1.22272 1.07940 1.77936 1.21427 1.18102 1.01326 1.77923 1.12445 1.04465 1.24297 1.74533 1.24812 1.28256 0.96662 1.23337 0.98880 0.97342 1.00836 1.23149 0.94937 1.01978 0.98551 0.88650 0.88442 0.88471 0.88150 0.81647 0.82951 0.82258 0.81008 0.91594 0.91644 0.76760 0.88727 0.87625 0.87724 0.88942 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 113. 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 -0.53 -12.37 15.55 5.56 0.09 -12.28 16 2 C 0.53 9.98 7.76 -10.99 -0.09 9.89 16 3 C -0.13 -1.80 5.68 -27.88 -0.16 -1.95 16 4 C -0.07 -0.89 4.62 -27.88 -0.13 -1.02 16 5 C -0.07 -0.72 5.16 -104.37 -0.54 -1.26 16 6 C -0.08 -0.54 9.68 -39.58 -0.38 -0.92 16 7 C -0.10 -0.42 10.04 -39.48 -0.40 -0.82 16 8 C -0.11 -0.53 10.04 -39.60 -0.40 -0.93 16 9 C -0.08 -0.69 6.31 -104.36 -0.66 -1.35 16 10 C 0.26 2.99 9.97 -38.84 -0.39 2.60 16 11 O -0.54 -8.90 17.75 -56.57 -1.00 -9.90 16 12 O -0.47 -7.60 15.05 -56.57 -0.85 -8.46 16 13 C 0.09 0.98 7.74 35.91 0.28 1.26 16 14 N -0.69 -12.87 5.37 -48.68 -0.26 -13.13 16 15 C 0.21 4.76 2.23 -132.97 -0.30 4.47 16 16 C 0.09 2.55 7.68 -156.72 -1.20 1.35 16 17 N -0.38 -11.79 12.36 32.44 0.40 -11.39 16 18 N -0.20 -6.39 13.47 60.35 0.81 -5.57 16 19 N -0.20 -6.47 13.47 60.35 0.81 -5.66 16 20 N -0.38 -11.57 12.36 32.44 0.40 -11.17 16 21 C -0.16 -3.01 10.16 -26.73 -0.27 -3.29 16 22 C -0.15 -2.98 9.50 -26.73 -0.25 -3.23 16 23 H 0.10 1.20 8.14 -51.93 -0.42 0.77 16 24 H 0.10 1.13 8.14 -51.93 -0.42 0.70 16 25 H 0.10 1.26 8.01 -51.93 -0.42 0.84 16 26 H 0.10 1.54 7.30 -51.93 -0.38 1.17 16 27 H 0.17 0.82 8.06 -52.49 -0.42 0.40 16 28 H 0.15 0.22 8.06 -52.49 -0.42 -0.21 16 29 H 0.16 0.30 8.06 -52.49 -0.42 -0.12 16 30 H 0.35 4.84 9.30 45.56 0.42 5.26 16 31 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 32 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 33 H 0.40 5.99 8.83 -40.82 -0.36 5.62 16 34 H 0.09 1.39 8.14 -51.93 -0.42 0.96 16 35 H 0.11 2.02 8.14 -51.93 -0.42 1.60 16 36 H 0.10 2.28 8.14 -51.93 -0.42 1.86 16 37 H 0.09 1.73 8.14 -51.93 -0.42 1.31 16 LS Contribution 334.71 15.07 5.04 5.04 Total: -1.00 -42.40 334.71 -4.82 -47.23 By element: Atomic # 1 Polarization: 25.87 SS G_CDS: -5.38 Total: 20.49 kcal Atomic # 6 Polarization: 9.68 SS G_CDS: -4.88 Total: 4.80 kcal Atomic # 7 Polarization: -49.09 SS G_CDS: 2.17 Total: -46.92 kcal Atomic # 8 Polarization: -28.87 SS G_CDS: -1.77 Total: -30.64 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -42.40 -4.82 -47.23 kcal The number of atoms in the molecule is 37 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. REAL300019943372.mol2 38 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 231.731 kcal (2) G-P(sol) polarization free energy of solvation -42.404 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 189.328 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.823 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.227 kcal (6) G-S(sol) free energy of system = (1) + (5) 184.505 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.41 seconds