Wall clock time and date at job start Mon Jan 13 2020 22:54:03 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 1.21916 * 1 3 3 O 1.21919 * 120.00159 * 2 1 4 4 C 1.50700 * 120.00137 * 179.97438 * 2 1 3 5 5 C 1.54134 * 110.58448 * 89.99782 * 4 2 1 6 6 C 1.51202 * 103.97814 * 118.54648 * 5 4 2 7 7 C 1.46294 * 125.27995 * 179.97438 * 6 5 4 8 8 O 1.21721 * 119.99795 * 359.97438 * 7 6 5 9 9 N 1.34769 * 120.00297 * 180.02562 * 7 6 5 10 10 C 1.46496 * 120.00360 * 180.02562 * 9 7 6 11 11 H 1.09001 * 115.55059 * 9.27175 * 10 9 7 12 12 C 1.53006 * 117.49756 * 223.60837 * 10 9 7 13 13 C 1.52997 * 117.50365 * 154.98596 * 10 9 7 14 14 H 1.09002 * 117.49910 * 359.97438 * 13 10 9 15 Xx 1.57001 * 117.50066 * 214.98260 * 13 10 9 16 15 O 1.42004 * 119.99775 * 239.98423 * 15 13 10 17 16 O 1.41996 * 120.00102 * 59.97918 * 15 13 10 18 17 N 1.29433 * 109.44080 * 0.22950 * 6 5 4 19 18 N 1.39339 * 113.99221 * 359.61054 * 18 6 5 20 19 C 1.39599 * 125.54275 * 180.15076 * 19 18 6 21 20 C 1.38963 * 120.08061 * 180.02562 * 20 19 18 22 21 C 1.38087 * 119.91699 * 179.69912 * 21 20 19 23 22 C 1.38299 * 120.08330 * 0.57150 * 22 21 20 24 23 C 1.38300 * 120.15768 * 359.72373 * 23 22 21 25 24 C 1.38092 * 120.08037 * 359.97438 * 24 23 22 26 25 H 1.09002 * 110.63968 * 327.11997 * 4 2 1 27 26 H 1.08994 * 110.52876 * 359.92457 * 5 4 2 28 27 H 1.08998 * 110.64505 * 237.22501 * 5 4 2 29 28 H 0.97009 * 119.99984 * 359.97438 * 9 7 6 30 29 H 1.08990 * 117.50086 * 359.97438 * 12 10 9 31 30 H 1.09004 * 117.49623 * 145.02212 * 12 10 9 32 31 H 0.96696 * 114.00358 * 180.02562 * 16 15 13 33 32 H 0.96703 * 113.99775 * 180.02562 * 17 15 13 34 33 H 1.08002 * 120.04278 * 359.97438 * 21 20 19 35 34 H 1.08001 * 119.95986 * 180.29456 * 22 21 20 36 35 H 1.07996 * 119.92396 * 179.74622 * 23 22 21 37 36 H 1.07993 * 119.96323 * 180.02562 * 24 23 22 38 37 H 1.08000 * 120.04218 * 179.97438 * 25 24 23 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 2.2436 -1.7751 -1.4421 6 6 3.7522 -1.8103 -1.5376 7 6 4.5150 -2.1988 -2.7239 8 8 3.9327 -2.5289 -3.7406 9 7 5.8622 -2.1923 -2.6909 10 6 6.6261 -2.5808 -3.8790 11 1 6.0435 -2.7089 -4.7913 12 6 7.8302 -3.5025 -3.6746 13 6 8.0455 -2.0273 -4.0187 14 1 8.4110 -1.3736 -3.2266 15 8 9.6973 -2.3420 -5.9893 16 8 7.8641 -0.7231 -6.2496 17 7 4.2641 -1.4485 -0.4051 18 7 3.3190 -1.1249 0.5662 19 6 3.6031 -0.7035 1.8664 20 6 2.5676 -0.4099 2.7454 21 6 2.8526 0.0007 4.0327 22 6 4.1665 0.1312 4.4439 23 6 5.1997 -0.1543 3.5699 24 6 4.9223 -0.5714 2.2830 25 1 1.4229 -2.0659 0.5547 26 1 1.8318 -1.0649 -2.1592 27 1 1.8269 -2.7686 -1.6073 28 1 6.3263 -1.9296 -1.8805 29 1 8.0542 -3.8193 -2.6561 30 1 8.0400 -4.2365 -4.4527 31 1 9.9324 -2.0666 -6.8859 32 1 8.2494 -0.5813 -7.1251 33 1 1.5413 -0.5069 2.4236 34 1 2.0483 0.2245 4.7179 35 1 4.3864 0.4564 5.4500 36 1 6.2246 -0.0518 3.8945 37 1 5.7296 -0.7938 1.6009 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300009850879.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 22:54:03 Heat of formation + Delta-G solvation = 61.469819 kcal Electronic energy + Delta-G solvation = -26252.372615 eV Core-core repulsion = 22039.701759 eV Total energy + Delta-G solvation = -4212.670856 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.124 amu Computer time = 2.90 seconds Orbital eigenvalues (eV) -40.74205 -39.82189 -38.34818 -37.78613 -36.78286 -33.71740 -32.83141 -32.43527 -31.77911 -31.20582 -30.83626 -30.04333 -28.70197 -24.97796 -23.78494 -22.87062 -22.34011 -21.84037 -21.25915 -19.95034 -18.64312 -17.56613 -17.29034 -16.98171 -15.78292 -15.72203 -15.20626 -14.96537 -14.71580 -14.51862 -14.21517 -13.98262 -13.83721 -13.73030 -13.46375 -13.35974 -13.07818 -13.01563 -12.71065 -12.52343 -12.22964 -12.04235 -11.63085 -11.40197 -11.21354 -10.86400 -10.67410 -10.31969 -9.98737 -9.91450 -9.83766 -9.44917 -8.73123 -8.62738 -7.95482 -7.82685 -7.76256 -6.79255 -5.14445 -1.80322 0.91318 1.73395 1.96205 2.06161 2.46263 2.67972 2.88932 3.07458 3.31188 3.79307 4.17294 4.23106 4.43921 4.51442 4.75481 4.82798 4.98389 5.21529 5.25393 5.43544 5.46439 5.51132 5.67050 5.73904 5.78081 5.97226 6.02225 6.13234 6.19762 6.34348 6.40487 6.62492 6.70204 6.83718 6.87436 7.09578 7.49340 7.63944 7.66359 7.81922 7.94120 10.17440 10.56118 Molecular weight = 305.12amu Principal moments of inertia in cm(-1) A = 0.015735 B = 0.003799 C = 0.003296 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1779.035889 B = 7367.794957 C = 8492.448443 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.682 6.682 2 C 0.495 3.505 3 O -0.667 6.667 4 C 0.035 3.965 5 C -0.079 4.079 6 C -0.014 4.014 7 C 0.622 3.378 8 O -0.502 6.502 9 N -0.696 5.696 10 C 0.100 3.900 11 H 0.187 0.813 12 C -0.164 4.164 13 C 0.294 3.706 14 H 0.191 0.809 15 O -0.721 6.721 16 O -0.685 6.685 17 N -0.169 5.169 18 N -0.415 5.415 19 C 0.237 3.763 20 C -0.149 4.149 21 C -0.082 4.082 22 C -0.167 4.167 23 C -0.091 4.091 24 C -0.166 4.166 25 H 0.089 0.911 26 H 0.099 0.901 27 H 0.096 0.904 28 H 0.417 0.583 29 H 0.155 0.845 30 H 0.168 0.832 31 H 0.325 0.675 32 H 0.328 0.672 33 H 0.127 0.873 34 H 0.123 0.877 35 H 0.117 0.883 36 H 0.120 0.880 37 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.215 -10.280 3.883 17.187 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 -0.597 6.597 2 C 0.327 3.673 3 O -0.581 6.581 4 C -0.071 4.071 5 C -0.119 4.119 6 C -0.205 4.205 7 C 0.409 3.591 8 O -0.372 6.372 9 N -0.349 5.349 10 C -0.007 4.007 11 H 0.204 0.796 12 C -0.201 4.201 13 C 0.266 3.734 14 H 0.207 0.793 15 O -0.550 6.550 16 O -0.514 6.514 17 N 0.015 4.985 18 N -0.216 5.216 19 C 0.140 3.860 20 C -0.171 4.171 21 C -0.101 4.101 22 C -0.187 4.187 23 C -0.110 4.110 24 C -0.187 4.187 25 H 0.107 0.893 26 H 0.118 0.882 27 H 0.114 0.886 28 H 0.254 0.746 29 H 0.172 0.828 30 H 0.185 0.815 31 H 0.159 0.841 32 H 0.163 0.837 33 H 0.145 0.855 34 H 0.141 0.859 35 H 0.135 0.865 36 H 0.138 0.862 37 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 12.760 -10.301 5.068 17.165 hybrid contribution 0.239 0.315 -1.576 1.625 sum 12.999 -9.986 3.493 16.760 Atomic orbital electron populations 1.90714 1.16997 1.89513 1.62483 1.18081 0.86219 0.85577 0.77468 1.90713 1.73748 1.32814 1.60817 1.24305 0.84359 1.05747 0.92698 1.21603 0.89984 1.03461 0.96850 1.23819 0.96141 1.07939 0.92554 1.16590 0.80413 0.76154 0.85986 1.90906 1.69185 1.45677 1.31390 1.45627 1.06562 1.69523 1.13150 1.23340 0.89025 0.94997 0.93367 0.79617 1.25628 0.93700 0.94946 1.05853 1.34990 0.94071 0.96203 0.48161 0.79283 1.93468 1.60445 1.68285 1.32786 1.93506 1.54452 1.69651 1.33803 1.74205 1.22648 1.03446 0.98246 1.48070 1.02165 1.63896 1.07493 1.17267 0.94016 0.94414 0.80284 1.20803 0.98751 1.03963 0.93596 1.20853 0.96683 0.97720 0.94860 1.20926 0.92752 1.05152 0.99869 1.20813 0.98810 0.98445 0.92943 1.20620 0.94267 1.06634 0.97208 0.89319 0.88236 0.88622 0.74578 0.82819 0.81503 0.84141 0.83729 0.85520 0.85893 0.86476 0.86213 0.85790 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.68 -22.83 18.00 -20.22 -0.36 -23.19 16 2 C 0.49 15.00 5.31 36.01 0.19 15.19 16 3 O -0.67 -22.40 17.34 -20.22 -0.35 -22.75 16 4 C 0.04 0.83 3.29 -68.14 -0.22 0.60 16 5 C -0.08 -1.57 6.38 -27.04 -0.17 -1.75 16 6 C -0.01 -0.24 7.27 -80.12 -0.58 -0.82 16 7 C 0.62 8.74 7.77 -13.03 -0.10 8.64 16 8 O -0.50 -8.31 16.48 5.17 0.09 -8.22 16 9 N -0.70 -6.18 5.56 -55.24 -0.31 -6.49 16 10 C 0.10 0.73 6.43 -67.93 -0.44 0.29 16 11 H 0.19 1.74 7.40 -51.93 -0.38 1.35 16 12 C -0.16 -0.58 10.46 -26.73 -0.28 -0.85 16 13 C 0.29 2.03 9.70 -26.73 -0.26 1.77 16 14 H 0.19 0.52 8.14 -51.93 -0.42 0.09 16 15 O -0.72 -11.86 17.78 -57.73 -1.03 -12.88 16 16 O -0.68 -12.21 17.78 -57.73 -1.03 -13.23 16 17 N -0.17 -2.99 10.89 34.93 0.38 -2.61 16 18 N -0.41 -8.79 3.52 -52.29 -0.18 -8.97 16 19 C 0.24 4.79 6.40 -83.78 -0.54 4.26 16 20 C -0.15 -3.02 9.02 -39.37 -0.36 -3.37 16 21 C -0.08 -1.35 10.04 -39.61 -0.40 -1.75 16 22 C -0.17 -2.38 10.04 -39.54 -0.40 -2.78 16 23 C -0.09 -1.29 10.04 -39.61 -0.40 -1.69 16 24 C -0.17 -2.75 9.64 -39.36 -0.38 -3.13 16 25 H 0.09 1.94 8.14 -51.93 -0.42 1.52 16 26 H 0.10 2.19 7.72 -51.93 -0.40 1.79 16 27 H 0.10 1.62 8.14 -51.93 -0.42 1.20 16 28 H 0.42 2.72 8.45 -40.82 -0.34 2.38 16 29 H 0.15 0.02 8.14 -51.93 -0.42 -0.41 16 30 H 0.17 0.61 8.14 -51.93 -0.42 0.19 16 31 H 0.32 4.74 8.90 45.56 0.41 5.15 16 32 H 0.33 5.03 8.90 45.56 0.41 5.44 16 33 H 0.13 2.89 6.37 -52.49 -0.33 2.55 16 34 H 0.12 1.71 8.06 -52.49 -0.42 1.28 16 35 H 0.12 1.30 8.06 -52.49 -0.42 0.88 16 36 H 0.12 1.28 8.06 -52.49 -0.42 0.86 16 37 H 0.12 1.82 7.66 -52.49 -0.40 1.41 16 LS Contribution 339.45 15.07 5.12 5.12 Total: -1.00 -46.51 339.45 -6.44 -52.95 By element: Atomic # 1 Polarization: 30.11 SS G_CDS: -4.44 Total: 25.67 kcal Atomic # 6 Polarization: 18.94 SS G_CDS: -4.33 Total: 14.61 kcal Atomic # 7 Polarization: -17.96 SS G_CDS: -0.11 Total: -18.07 kcal Atomic # 8 Polarization: -77.60 SS G_CDS: -2.68 Total: -80.28 kcal Total LS contribution 5.12 Total: 5.12 kcal Total: -46.51 -6.44 -52.95 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. REAL300009850879.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 114.425 kcal (2) G-P(sol) polarization free energy of solvation -46.510 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.914 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.445 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.955 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.470 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.90 seconds