Wall clock time and date at job start Mon Jan 13 2020 21:43:28 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 1.22263 * 1 3 3 O 1.22256 * 119.99649 * 2 1 4 4 C 1.47776 * 119.99961 * 179.97438 * 2 1 3 5 5 C 1.39677 * 120.01043 * 359.97438 * 4 2 1 6 6 C 1.37818 * 119.98129 * 180.02562 * 5 4 2 7 7 C 1.39560 * 120.01508 * 359.97438 * 6 5 4 8 8 C 1.48050 * 119.98634 * 180.02562 * 7 6 5 9 9 O 1.21529 * 120.00054 * 359.97438 * 8 7 6 10 10 N 1.34782 * 119.99908 * 180.02562 * 8 7 6 11 11 C 1.39565 * 119.99625 * 184.55078 * 10 8 7 12 12 C 1.37873 * 119.65328 * 144.78518 * 11 10 8 13 13 C 1.40272 * 119.56913 * 179.97438 * 12 11 10 14 14 C 1.40769 * 120.96831 * 180.02562 * 13 12 11 15 15 C 1.35724 * 119.99832 * 179.97438 * 14 13 12 16 16 C 1.40469 * 120.83868 * 359.97438 * 15 14 13 17 Xx 1.57007 * 119.71661 * 179.97438 * 16 15 14 18 17 O 1.41999 * 119.99708 * 359.97438 * 17 16 15 19 18 O 1.41994 * 120.00007 * 180.02562 * 17 16 15 20 19 C 1.38439 * 120.56624 * 359.79401 * 16 15 14 21 20 C 1.40171 * 119.50028 * 0.40562 * 20 16 15 22 21 C 1.40759 * 120.99047 * 179.87014 * 21 20 16 23 22 C 1.35858 * 119.90864 * 179.74374 * 22 21 20 24 23 C 1.39557 * 120.02531 * 0.27696 * 7 6 5 25 24 C 1.37818 * 120.01312 * 359.45326 * 24 7 6 26 25 H 1.07994 * 120.01145 * 0.04776 * 5 4 2 27 26 H 1.07999 * 119.99134 * 179.97438 * 6 5 4 28 27 H 0.97001 * 120.00038 * 4.55029 * 10 8 7 29 28 H 1.08004 * 120.21208 * 359.97151 * 12 11 10 30 29 H 1.08003 * 120.00142 * 359.92921 * 14 13 12 31 30 H 1.07997 * 119.58039 * 180.02562 * 15 14 13 32 31 H 0.96703 * 113.99605 * 179.97438 * 18 17 16 33 32 H 0.96701 * 113.99923 * 180.02562 * 19 17 16 34 33 H 1.07993 * 120.24801 * 180.02562 * 20 16 15 35 34 H 1.08002 * 120.04787 * 359.74437 * 22 21 20 36 35 H 1.08004 * 119.55325 * 179.97438 * 23 22 21 37 36 H 1.08002 * 119.99367 * 179.70316 * 24 7 6 38 37 H 1.08003 * 120.00624 * 180.25389 * 25 24 7 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 1.2226 0.0000 0.0000 3 8 1.8338 1.0588 0.0000 4 6 1.9615 -1.2798 0.0006 5 6 1.2633 -2.4895 0.0017 6 6 1.9530 -3.6827 0.0027 7 6 3.3486 -3.6824 0.0022 8 6 4.0889 -4.9646 0.0028 9 8 3.4812 -6.0170 0.0042 10 7 5.4367 -4.9645 0.0028 11 6 6.1345 -6.1695 -0.0926 12 6 7.3233 -6.2160 -0.7894 13 6 8.0234 -7.4278 -0.8836 14 6 9.2400 -7.5087 -1.5872 15 6 9.9013 -8.6913 -1.6655 16 6 9.3881 -9.8454 -1.0507 17 8 11.3990 -11.2548 -1.8756 18 8 9.6611 -12.3703 -0.5399 19 6 8.1965 -9.7978 -0.3475 20 6 7.4956 -8.5872 -0.2581 21 6 6.2800 -8.5039 0.4465 22 6 5.6215 -7.3180 0.5235 23 6 4.0467 -2.4739 0.0064 24 6 3.3581 -1.2801 -0.0003 25 1 0.1834 -2.4899 0.0013 26 1 1.4134 -4.6182 0.0040 27 1 5.9217 -4.1271 0.0690 28 1 7.7129 -5.3251 -1.2596 29 1 9.6468 -6.6298 -2.0652 30 1 10.8343 -8.7456 -2.2066 31 1 11.8096 -12.1302 -1.8864 32 1 10.2146 -13.1541 -0.6604 33 1 7.8069 -10.6881 0.1235 34 1 5.8712 -9.3814 0.9254 35 1 4.6890 -7.2607 1.0653 36 1 5.1267 -2.4743 0.0108 37 1 3.8985 -0.3450 -0.0012 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850674.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 21:43:28 Heat of formation + Delta-G solvation = 24.873132 kcal Electronic energy + Delta-G solvation = -26324.057688 eV Core-core repulsion = 22038.822378 eV Total energy + Delta-G solvation = -4285.235310 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.102 amu Computer time = 5.12 seconds Orbital eigenvalues (eV) -41.57033 -40.38257 -38.60305 -37.26491 -36.47998 -34.96830 -33.39533 -32.58959 -32.18901 -31.62608 -31.17769 -30.50764 -30.46236 -28.95661 -24.80286 -24.30848 -23.06091 -22.90627 -21.95003 -21.02821 -18.83202 -18.60500 -18.28675 -17.41433 -16.77948 -16.11206 -15.63219 -15.35710 -15.27557 -14.99782 -14.75327 -14.55193 -14.47564 -14.36537 -14.08040 -13.87748 -13.78552 -13.37657 -13.33722 -13.11475 -12.91411 -12.71532 -12.50652 -12.04974 -11.86156 -11.79940 -11.11847 -10.64079 -10.59064 -10.31945 -10.25777 -10.16627 -9.20537 -9.13268 -8.63929 -8.58906 -8.35380 -7.92781 -7.78288 -7.57166 -5.48944 -2.21941 -0.51697 -0.05854 0.88707 1.13661 1.77700 1.93436 2.53251 2.73027 3.19525 3.56344 3.68628 3.86561 3.94770 4.06054 4.21126 4.26615 4.53093 4.58607 4.79724 4.88833 4.91907 4.97084 5.09948 5.24202 5.28179 5.37501 5.49477 5.63233 5.66481 5.72208 5.75158 5.81382 5.82116 5.97056 6.21416 6.27515 6.38084 6.53569 6.79382 6.96488 7.16296 7.29585 7.32664 7.47593 7.75283 10.19748 10.59803 Molecular weight = 323.10amu Principal moments of inertia in cm(-1) A = 0.037405 B = 0.002124 C = 0.002030 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 748.386142 B =13177.094073 C =13793.000743 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.516 3.484 3 O -0.680 6.680 4 C -0.096 4.096 5 C -0.095 4.095 6 C -0.069 4.069 7 C -0.162 4.162 8 C 0.572 3.428 9 O -0.519 6.519 10 N -0.676 5.676 11 C 0.191 3.809 12 C -0.145 4.145 13 C -0.030 4.030 14 C -0.056 4.056 15 C -0.112 4.112 16 C 0.318 3.682 17 O -0.680 6.680 18 O -0.682 6.682 19 C -0.079 4.079 20 C -0.039 4.039 21 C -0.075 4.075 22 C -0.098 4.098 23 C -0.101 4.101 24 C -0.094 4.094 25 H 0.137 0.863 26 H 0.131 0.869 27 H 0.417 0.583 28 H 0.146 0.854 29 H 0.170 0.830 30 H 0.172 0.828 31 H 0.331 0.669 32 H 0.332 0.668 33 H 0.177 0.823 34 H 0.146 0.854 35 H 0.156 0.844 36 H 0.117 0.883 37 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.531 -17.031 -0.461 24.446 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 -0.594 6.594 2 C 0.350 3.650 3 O -0.596 6.596 4 C -0.098 4.098 5 C -0.113 4.113 6 C -0.088 4.088 7 C -0.165 4.165 8 C 0.364 3.636 9 O -0.395 6.395 10 N -0.321 5.321 11 C 0.095 3.905 12 C -0.167 4.167 13 C -0.031 4.031 14 C -0.074 4.074 15 C -0.130 4.130 16 C 0.308 3.692 17 O -0.509 6.509 18 O -0.511 6.511 19 C -0.097 4.097 20 C -0.040 4.040 21 C -0.094 4.094 22 C -0.118 4.118 23 C -0.119 4.119 24 C -0.113 4.113 25 H 0.155 0.845 26 H 0.149 0.851 27 H 0.256 0.744 28 H 0.164 0.836 29 H 0.188 0.812 30 H 0.189 0.811 31 H 0.166 0.834 32 H 0.166 0.834 33 H 0.194 0.806 34 H 0.164 0.836 35 H 0.174 0.826 36 H 0.135 0.865 37 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 16.049 -16.049 -0.357 22.699 hybrid contribution 1.687 -1.951 -0.174 2.585 sum 17.736 -18.000 -0.531 25.276 Atomic orbital electron populations 1.90742 1.17146 1.90097 1.61405 1.16774 0.86083 0.84681 0.77427 1.90733 1.73903 1.33346 1.61585 1.23250 0.94886 1.00127 0.91569 1.21534 1.01241 0.90892 0.97667 1.21172 0.92203 0.98755 0.96630 1.19507 0.94425 0.91116 1.11441 1.18712 0.80705 0.89919 0.74278 1.90733 1.67872 1.32842 1.48018 1.43584 1.07144 1.08205 1.73177 1.17894 0.91759 0.86919 0.93908 1.20891 0.96513 0.97659 1.01595 1.18029 0.94770 0.93170 0.97087 1.20992 0.92955 0.94913 0.98553 1.21069 1.04140 0.86225 1.01549 1.28298 0.83482 0.54221 1.03216 1.93499 1.49139 1.27764 1.80471 1.93492 1.46827 1.30476 1.80295 1.21734 0.90750 0.99270 0.97917 1.17633 0.95906 0.88830 1.01583 1.20943 0.92113 0.98863 0.97445 1.21283 1.01099 0.91128 0.98255 1.21110 0.98620 0.92015 1.00189 1.21435 0.94430 0.97621 0.97768 0.84508 0.85126 0.74419 0.83643 0.81237 0.81103 0.83408 0.83365 0.80627 0.83596 0.82631 0.86470 0.84632 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 37. 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 -22.95 17.23 -20.51 -0.35 -23.30 16 2 C 0.52 16.03 8.01 34.63 0.28 16.31 16 3 O -0.68 -22.78 17.23 -20.51 -0.35 -23.14 16 4 C -0.10 -2.29 5.88 -104.93 -0.62 -2.90 16 5 C -0.10 -1.96 9.58 -39.20 -0.38 -2.34 16 6 C -0.07 -1.16 9.58 -39.24 -0.38 -1.54 16 7 C -0.16 -2.40 5.88 -104.89 -0.62 -3.02 16 8 C 0.57 7.23 7.61 -12.23 -0.09 7.13 16 9 O -0.52 -7.64 13.73 5.34 0.07 -7.57 16 10 N -0.68 -5.88 5.25 -10.68 -0.06 -5.93 16 11 C 0.19 1.52 6.28 -83.79 -0.53 0.99 16 12 C -0.15 -0.81 9.69 -38.95 -0.38 -1.19 16 13 C -0.03 -0.17 5.74 -106.77 -0.61 -0.78 16 14 C -0.06 -0.22 9.73 -39.53 -0.38 -0.61 16 15 C -0.11 -0.69 9.65 -39.64 -0.38 -1.08 16 16 C 0.32 2.93 9.78 -38.67 -0.38 2.55 16 17 O -0.68 -10.50 17.20 -57.73 -0.99 -11.49 16 18 O -0.68 -10.67 17.19 -57.73 -0.99 -11.66 16 19 C -0.08 -0.58 9.49 -38.78 -0.37 -0.95 16 20 C -0.04 -0.25 5.74 -106.81 -0.61 -0.87 16 21 C -0.08 -0.49 9.74 -39.48 -0.38 -0.88 16 22 C -0.10 -0.82 8.59 -39.75 -0.34 -1.16 16 23 C -0.10 -1.44 9.52 -39.24 -0.37 -1.82 16 24 C -0.09 -1.83 9.58 -39.20 -0.38 -2.20 16 25 H 0.14 2.87 7.63 -52.49 -0.40 2.47 16 26 H 0.13 1.99 7.64 -52.49 -0.40 1.59 16 27 H 0.42 2.53 6.85 -40.82 -0.28 2.25 16 28 H 0.15 0.43 8.06 -52.48 -0.42 0.01 16 29 H 0.17 0.11 8.06 -52.48 -0.42 -0.31 16 30 H 0.17 1.00 7.73 -52.49 -0.41 0.59 16 31 H 0.33 4.22 8.90 45.56 0.41 4.63 16 32 H 0.33 4.28 8.90 45.56 0.41 4.68 16 33 H 0.18 1.24 7.73 -52.49 -0.41 0.83 16 34 H 0.15 0.65 8.06 -52.49 -0.42 0.22 16 35 H 0.16 1.51 6.19 -52.48 -0.32 1.19 16 36 H 0.12 1.11 6.40 -52.49 -0.34 0.77 16 37 H 0.14 2.64 7.63 -52.48 -0.40 2.24 16 LS Contribution 337.70 15.07 5.09 5.09 Total: -1.00 -43.27 337.70 -7.92 -51.18 By element: Atomic # 1 Polarization: 24.57 SS G_CDS: -3.41 Total: 21.16 kcal Atomic # 6 Polarization: 12.58 SS G_CDS: -6.92 Total: 5.66 kcal Atomic # 7 Polarization: -5.88 SS G_CDS: -0.06 Total: -5.93 kcal Atomic # 8 Polarization: -74.54 SS G_CDS: -2.62 Total: -77.16 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -43.27 -7.92 -51.18 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. REAL300009850674.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 76.057 kcal (2) G-P(sol) polarization free energy of solvation -43.268 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 32.789 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.916 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.183 kcal (6) G-S(sol) free energy of system = (1) + (5) 24.873 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.12 seconds