Wall clock time and date at job start Tue Jan 14 2020 11:13:48 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 1.21912 * 1 3 3 O 1.21931 * 120.00068 * 2 1 4 4 C 1.50703 * 120.00545 * 180.02562 * 2 1 3 5 5 C 1.53000 * 109.46789 * 6.12070 * 4 2 1 6 6 C 1.52998 * 109.47308 * 65.93036 * 5 4 2 7 7 N 1.46500 * 109.47394 * 185.00208 * 6 5 4 8 8 C 1.34774 * 120.00289 * 180.02562 * 7 6 5 9 9 O 1.21586 * 120.00119 * 359.97438 * 8 7 6 10 10 N 1.34772 * 120.00406 * 180.02562 * 8 7 6 11 11 C 1.39187 * 120.00447 * 185.42527 * 10 8 7 12 12 C 1.35159 * 120.00861 * 25.42597 * 11 10 8 13 13 C 1.40123 * 122.28175 * 180.02562 * 12 11 10 14 14 C 1.34675 * 122.50271 * 0.04945 * 13 12 11 15 15 C 1.47640 * 120.35286 * 359.94975 * 14 13 12 16 16 C 1.48116 * 117.50146 * 0.02595 * 15 14 13 17 17 N 1.32255 * 116.66911 * 179.97438 * 16 15 14 18 Xx 1.67111 * 100.50299 * 0.02562 * 17 16 15 19 18 N 1.32730 * 125.96741 * 180.02562 * 15 14 13 20 19 C 1.52996 * 109.47285 * 185.93019 * 5 4 2 21 20 C 1.53001 * 117.50051 * 133.97242 * 20 5 4 22 21 C 1.53001 * 117.49818 * 65.34896 * 20 5 4 23 22 H 1.08995 * 109.47281 * 246.12509 * 4 2 1 24 23 H 1.08999 * 109.47567 * 126.11534 * 4 2 1 25 24 H 1.09004 * 109.47002 * 305.92957 * 5 4 2 26 25 H 1.09001 * 109.47521 * 64.99911 * 6 5 4 27 26 H 1.09009 * 109.47221 * 304.99815 * 6 5 4 28 27 H 0.97004 * 119.99886 * 359.97438 * 7 6 5 29 28 H 0.97005 * 119.99979 * 5.41046 * 10 8 7 30 29 H 1.07998 * 118.86023 * 0.02562 * 12 11 10 31 30 H 1.07993 * 118.74961 * 180.02562 * 13 12 11 32 31 H 1.08005 * 119.82251 * 179.97438 * 14 13 12 33 32 H 1.08996 * 115.55003 * 279.67858 * 20 5 4 34 33 H 1.09004 * 117.49543 * 359.97438 * 21 20 5 35 34 H 1.08994 * 117.49978 * 145.02416 * 21 20 5 36 35 H 1.09002 * 117.49918 * 214.98141 * 22 20 5 37 36 H 1.09001 * 117.49760 * 0.02562 * 22 20 5 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 0.9857 -2.4638 -0.1549 6 6 0.3320 -2.3965 -1.5366 7 7 -0.6983 -3.4328 -1.6405 8 6 -1.4105 -3.5634 -2.7772 9 8 -1.1983 -2.8208 -3.7163 10 7 -2.3587 -4.5164 -2.8727 11 6 -3.0155 -4.7260 -4.0818 12 6 -2.4136 -4.3919 -5.2449 13 6 -3.0309 -4.5816 -6.4885 14 6 -4.2644 -5.1080 -6.6113 15 6 -5.0254 -5.5133 -5.4128 16 6 -4.3801 -5.3167 -4.0941 17 7 -5.0765 -5.6849 -3.0317 18 7 -6.2429 -6.0416 -5.4042 19 6 1.7311 -3.7918 -0.0076 20 6 1.1019 -4.8593 0.8899 21 6 2.3501 -4.1070 1.3556 22 1 2.5146 -1.4121 0.9390 23 1 2.6790 -1.3165 -0.8307 24 1 0.2171 -2.3913 0.6146 25 1 1.0884 -2.5578 -2.3047 26 1 -0.1236 -1.4160 -1.6756 27 1 -0.8673 -4.0255 -0.8915 28 1 -2.5832 -5.0564 -2.0988 29 1 -1.4226 -3.9638 -5.2148 30 1 -2.4973 -4.2944 -7.3824 31 1 -4.6992 -5.2346 -7.5918 32 1 2.2667 -4.1311 -0.8942 33 1 0.1571 -4.6154 1.3757 34 1 1.2235 -5.9012 0.5938 35 1 3.2929 -4.6540 1.3658 36 1 2.2260 -3.3684 2.1476 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458610.mol2 37 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 11:13:48 Heat of formation + Delta-G solvation = 72.886430 kcal Electronic energy + Delta-G solvation = -23818.835296 eV Core-core repulsion = 20036.716094 eV Total energy + Delta-G solvation = -3782.119202 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 3.54 seconds Orbital eigenvalues (eV) -40.86814 -38.92128 -38.16741 -36.62876 -35.41745 -34.66004 -34.23162 -32.39165 -32.00081 -31.14920 -28.76102 -26.27349 -25.48013 -23.18465 -22.21384 -22.01435 -21.31454 -20.32298 -19.63450 -18.51327 -17.51188 -17.30736 -16.18359 -15.88183 -15.56676 -15.43805 -14.91642 -14.69409 -14.28337 -14.05977 -13.91099 -13.38495 -13.25550 -13.18606 -12.96232 -12.66018 -12.54365 -12.16930 -11.75806 -11.54902 -11.40933 -11.23288 -11.07901 -10.72257 -10.27569 -10.25350 -10.01583 -9.86975 -9.64087 -8.84955 -8.25045 -8.02004 -7.57982 -7.45318 -7.00328 -1.93834 -0.49030 1.38263 1.70151 2.29707 2.91664 3.31577 3.51531 3.98299 4.06037 4.12714 4.29958 4.78356 4.84857 4.88953 5.10127 5.14388 5.26873 5.39897 5.59307 5.62468 5.65660 5.73062 5.79126 5.87041 5.91714 6.03337 6.08344 6.15443 6.21880 6.25308 6.27866 6.53598 6.57428 6.63355 6.65882 6.84970 6.97156 7.00608 7.09626 7.82314 8.41067 10.60374 10.96518 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.021754 B = 0.003895 C = 0.003604 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1286.821033 B = 7186.814396 C = 7766.422450 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.694 6.694 2 C 0.488 3.512 3 O -0.704 6.704 4 C -0.174 4.174 5 C -0.045 4.045 6 C 0.143 3.857 7 N -0.718 5.718 8 C 0.701 3.299 9 O -0.559 6.559 10 N -0.667 5.667 11 C 0.245 3.755 12 C -0.161 4.161 13 C -0.002 4.002 14 C -0.130 4.130 15 C 0.195 3.805 16 C 0.145 3.855 17 N -0.379 5.379 18 N -0.296 5.296 19 C -0.145 4.145 20 C -0.191 4.191 21 C -0.178 4.178 22 H 0.065 0.935 23 H 0.060 0.940 24 H 0.080 0.920 25 H 0.060 0.940 26 H 0.100 0.900 27 H 0.396 0.604 28 H 0.412 0.588 29 H 0.173 0.827 30 H 0.153 0.847 31 H 0.163 0.837 32 H 0.100 0.900 33 H 0.091 0.909 34 H 0.088 0.912 35 H 0.089 0.911 36 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.749 -17.814 -10.746 20.985 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 -0.610 6.610 2 C 0.324 3.676 3 O -0.620 6.620 4 C -0.214 4.214 5 C -0.064 4.064 6 C 0.021 3.979 7 N -0.371 5.371 8 C 0.401 3.599 9 O -0.435 6.435 10 N -0.312 5.312 11 C 0.138 3.862 12 C -0.189 4.189 13 C -0.026 4.026 14 C -0.156 4.156 15 C -0.034 4.034 16 C -0.089 4.089 17 N -0.137 5.137 18 N -0.053 5.053 19 C -0.164 4.164 20 C -0.228 4.228 21 C -0.215 4.215 22 H 0.083 0.917 23 H 0.079 0.921 24 H 0.099 0.901 25 H 0.078 0.922 26 H 0.118 0.882 27 H 0.230 0.770 28 H 0.248 0.752 29 H 0.190 0.810 30 H 0.170 0.830 31 H 0.180 0.820 32 H 0.118 0.882 33 H 0.110 0.890 34 H 0.107 0.893 35 H 0.108 0.892 36 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges -4.886 -17.762 -10.194 21.054 hybrid contribution 0.597 -0.631 0.553 1.029 sum -4.289 -18.393 -9.641 21.205 Atomic orbital electron populations 1.90604 1.17823 1.90467 1.62114 1.18285 0.86467 0.86403 0.76427 1.90638 1.74178 1.34682 1.62539 1.22593 0.98975 0.98584 1.01264 1.20686 0.97265 0.91787 0.96710 1.21640 0.88343 0.91259 0.96665 1.45271 1.39130 1.38172 1.14481 1.15836 0.79367 0.80156 0.84539 1.90909 1.69672 1.45088 1.37823 1.42606 1.38473 1.37903 1.12200 1.17576 0.83363 0.98743 0.86505 1.21093 1.03772 1.04348 0.89679 1.20931 0.93263 0.90044 0.98335 1.21637 0.96431 1.06877 0.90689 1.26515 0.92885 0.91184 0.92813 1.24772 0.91981 1.01783 0.90349 1.87848 1.24903 0.94176 1.06741 1.87962 1.09553 1.16895 0.90918 1.22559 1.02969 0.96535 0.94302 1.23030 0.97739 0.96841 1.05157 1.22874 0.96554 1.03330 0.98696 0.91681 0.92088 0.90148 0.92215 0.88186 0.76989 0.75179 0.80986 0.82986 0.81963 0.88151 0.89009 0.89334 0.89228 0.88685 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -0.69 -23.29 15.20 -20.22 -0.31 -23.60 16 2 C 0.49 15.45 7.61 36.01 0.27 15.73 16 3 O -0.70 -25.21 18.00 -20.24 -0.36 -25.57 16 4 C -0.17 -4.07 5.20 -27.88 -0.15 -4.22 16 5 C -0.05 -0.86 1.64 -90.62 -0.15 -1.01 16 6 C 0.14 2.72 4.87 -4.04 -0.02 2.70 16 7 N -0.72 -10.73 5.36 -65.22 -0.35 -11.08 16 8 C 0.70 10.53 8.33 -86.92 -0.72 9.80 16 9 O -0.56 -10.00 13.51 5.29 0.07 -9.93 16 10 N -0.67 -7.92 5.36 -12.63 -0.07 -7.99 16 11 C 0.24 2.80 6.63 -81.29 -0.54 2.26 16 12 C -0.16 -1.57 8.57 -39.97 -0.34 -1.91 16 13 C 0.00 -0.01 9.83 -40.14 -0.39 -0.41 16 14 C -0.13 -0.88 10.27 -37.01 -0.38 -1.26 16 15 C 0.19 2.12 7.36 -79.59 -0.59 1.54 16 16 C 0.15 1.80 7.33 -79.31 -0.58 1.22 16 17 N -0.38 -5.55 18.96 35.14 0.67 -4.88 16 18 N -0.30 -3.83 19.04 34.97 0.67 -3.17 16 19 C -0.15 -2.08 4.65 -90.62 -0.42 -2.50 16 20 C -0.19 -2.24 9.71 -26.73 -0.26 -2.50 16 21 C -0.18 -2.33 9.73 -26.73 -0.26 -2.59 16 22 H 0.06 1.44 7.49 -51.93 -0.39 1.05 16 23 H 0.06 1.36 8.14 -51.93 -0.42 0.93 16 24 H 0.08 1.65 7.63 -51.93 -0.40 1.25 16 25 H 0.06 1.08 8.14 -51.93 -0.42 0.66 16 26 H 0.10 2.44 6.18 -51.92 -0.32 2.11 16 27 H 0.40 4.86 7.81 -40.82 -0.32 4.55 16 28 H 0.41 4.10 8.78 -40.82 -0.36 3.74 16 29 H 0.17 1.92 5.62 -52.49 -0.30 1.63 16 30 H 0.15 0.44 8.06 -52.49 -0.42 0.02 16 31 H 0.16 0.61 8.06 -52.48 -0.42 0.19 16 32 H 0.10 1.35 8.14 -51.93 -0.42 0.93 16 33 H 0.09 1.07 8.08 -51.93 -0.42 0.65 16 34 H 0.09 0.88 8.14 -51.93 -0.42 0.45 16 35 H 0.09 1.03 8.14 -51.93 -0.42 0.61 16 36 H 0.09 1.36 7.93 -51.93 -0.41 0.94 16 LS Contribution 313.52 15.07 4.72 4.72 Total: -1.00 -39.60 313.52 -5.36 -44.95 By element: Atomic # 1 Polarization: 25.57 SS G_CDS: -5.87 Total: 19.71 kcal Atomic # 6 Polarization: 21.37 SS G_CDS: -4.53 Total: 16.85 kcal Atomic # 7 Polarization: -28.04 SS G_CDS: 0.92 Total: -27.12 kcal Atomic # 8 Polarization: -58.51 SS G_CDS: -0.60 Total: -59.11 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -39.60 -5.36 -44.95 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. REAL300013458610.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 117.840 kcal (2) G-P(sol) polarization free energy of solvation -39.595 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 78.245 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.358 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.954 kcal (6) G-S(sol) free energy of system = (1) + (5) 72.886 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.54 seconds