Wall clock time and date at job start Thu Jan 16 2020 23:44:18 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 C 2 2 O 1.42903 * 1 3 3 C 1.36011 * 117.00244 * 2 1 4 4 C 1.37908 * 120.00108 * 359.72693 * 3 2 1 5 5 C 1.40042 * 119.84992 * 179.72528 * 4 3 2 6 6 C 1.47141 * 120.06285 * 180.27671 * 5 4 3 7 7 O 1.22358 * 119.99803 * 180.29453 * 6 5 4 8 8 O 1.22353 * 120.00107 * 0.29276 * 6 5 4 9 9 C 1.39883 * 119.86790 * 0.56939 * 5 4 3 10 10 C 1.37667 * 120.00784 * 359.70736 * 9 5 4 11 11 C 1.39068 * 120.14186 * 359.97438 * 10 9 5 12 12 N 1.39148 * 119.93664 * 180.02562 * 11 10 9 13 13 C 1.46506 * 119.99442 * 0.02562 * 12 11 10 14 14 C 1.50702 * 109.46912 * 180.02562 * 13 12 11 15 15 C 1.38375 * 119.87547 * 269.72227 * 14 13 12 16 16 C 1.37978 * 120.12107 * 179.76823 * 15 14 13 17 17 C 1.39385 * 119.87296 * 0.53276 * 16 15 14 18 Xx 1.57006 * 120.12109 * 179.70543 * 17 16 15 19 18 O 1.41993 * 120.00224 * 180.02562 * 18 17 16 20 19 O 1.42004 * 119.99391 * 0.02562 * 18 17 16 21 20 C 1.39395 * 119.76294 * 359.72188 * 17 16 15 22 21 C 1.37980 * 119.87344 * 0.02562 * 21 17 16 23 22 H 1.09002 * 109.47382 * 179.97438 * 1 2 3 24 23 H 1.09001 * 109.46938 * 59.99837 * 1 2 3 25 24 H 1.09004 * 109.46926 * 299.99958 * 1 2 3 26 25 H 1.07995 * 120.07604 * 359.97438 * 4 3 2 27 26 H 1.08000 * 119.99706 * 179.67952 * 9 5 4 28 27 H 1.07994 * 119.93144 * 179.97438 * 10 9 5 29 28 H 0.96997 * 120.00774 * 180.02562 * 12 11 10 30 29 H 1.08997 * 109.47033 * 300.00155 * 13 12 11 31 30 H 1.09001 * 109.46912 * 60.00215 * 13 12 11 32 31 H 1.08003 * 119.93971 * 0.02562 * 15 14 13 33 32 H 1.07997 * 120.06115 * 180.23562 * 16 15 14 34 33 H 0.96701 * 113.99830 * 179.97438 * 19 18 17 35 34 H 0.96701 * 113.99402 * 179.97438 * 20 18 17 36 35 H 1.07990 * 120.06146 * 179.97438 * 21 17 16 37 36 H 1.08001 * 119.93644 * 179.97438 * 22 21 17 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 8 1.4290 0.0000 0.0000 3 6 2.0466 1.2118 0.0000 4 6 1.2955 2.3685 -0.0057 5 6 1.9346 3.6146 0.0001 6 6 1.1379 4.8516 0.0003 7 8 1.6975 5.9397 -0.0001 8 8 -0.0842 4.7922 0.0007 9 6 3.3319 3.6808 -0.0003 10 6 4.0761 2.5227 -0.0004 11 6 3.4419 1.2850 0.0005 12 7 4.1983 0.1171 0.0009 13 6 5.6614 0.1921 0.0010 14 6 6.2358 -1.2011 0.0008 15 6 6.5038 -1.8363 1.2006 16 6 7.0252 -3.1138 1.2064 17 6 7.2923 -3.7601 0.0007 18 8 8.1638 -5.8669 -1.2293 19 8 8.1630 -5.8674 1.2303 20 6 7.0253 -3.1135 -1.2050 21 6 6.4990 -1.8380 -1.1990 22 1 -0.3634 -1.0277 -0.0005 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 0.5139 0.8900 25 1 0.2170 2.3134 -0.0106 26 1 3.8269 4.6407 -0.0011 27 1 5.1548 2.5753 -0.0012 28 1 3.7570 -0.7467 0.0011 29 1 5.9980 0.7236 -0.8891 30 1 5.9979 0.7241 0.8908 31 1 6.3006 -1.3328 2.1342 32 1 7.2305 -3.6100 2.1434 33 1 8.5316 -6.7555 -1.1282 34 1 8.5301 -6.7563 1.1291 35 1 7.2308 -3.6096 -2.1420 36 1 6.2922 -1.3359 -2.1326 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018290277.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:44:18 Heat of formation + Delta-G solvation = 5.070716 kcal Electronic energy + Delta-G solvation = -23355.640957 eV Core-core repulsion = 19426.913893 eV Total energy + Delta-G solvation = -3928.727064 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 3.20 seconds Orbital eigenvalues (eV) -40.52284 -39.67475 -37.41669 -36.81761 -35.01958 -32.30063 -32.27120 -32.25955 -32.01023 -31.64306 -29.55637 -28.70479 -26.80053 -25.79778 -23.69679 -22.33373 -22.08165 -21.01275 -18.89156 -17.67300 -16.74591 -16.40871 -16.22367 -15.79590 -15.70474 -15.37764 -14.78169 -14.65948 -14.56863 -14.32827 -14.16397 -13.84694 -13.80654 -13.65206 -13.32327 -13.03298 -12.50333 -12.28033 -12.25289 -11.95303 -11.93112 -11.03573 -10.63449 -10.61006 -10.40184 -10.30045 -10.18476 -10.01000 -9.60098 -9.16207 -7.96620 -7.66521 -7.53033 -7.27659 -6.75707 -5.51736 -2.27250 -0.06031 0.16736 1.98066 2.10240 2.44779 3.48183 3.55295 3.68177 3.76517 3.90696 4.01956 4.13973 4.32292 4.68313 4.93313 5.01191 5.02412 5.19521 5.25007 5.32188 5.45406 5.48297 5.57150 5.58380 5.68335 5.77623 5.91371 6.04515 6.11613 6.30164 6.39906 6.75023 7.11499 7.24904 7.26501 7.40404 7.44574 7.52563 7.75134 8.02146 10.47519 10.89866 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.028398 B = 0.003121 C = 0.002952 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 985.740777 B = 8969.671372 C = 9483.753772 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.033 3.967 2 O -0.331 6.331 3 C 0.036 3.964 4 C -0.124 4.124 5 C -0.146 4.146 6 C 0.522 3.478 7 O -0.690 6.690 8 O -0.693 6.693 9 C -0.072 4.072 10 C -0.181 4.181 11 C 0.179 3.821 12 N -0.747 5.747 13 C 0.169 3.831 14 C -0.088 4.088 15 C -0.055 4.055 16 C -0.109 4.109 17 C 0.327 3.673 18 O -0.677 6.677 19 O -0.677 6.677 20 C -0.109 4.109 21 C -0.055 4.055 22 H 0.091 0.909 23 H 0.054 0.946 24 H 0.054 0.946 25 H 0.133 0.867 26 H 0.128 0.872 27 H 0.121 0.879 28 H 0.403 0.597 29 H 0.077 0.923 30 H 0.077 0.923 31 H 0.170 0.830 32 H 0.174 0.826 33 H 0.332 0.668 34 H 0.332 0.668 35 H 0.174 0.826 36 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.526 -17.383 -0.004 21.426 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 C -0.062 4.062 2 O -0.246 6.246 3 C -0.011 4.011 4 C -0.143 4.143 5 C -0.150 4.150 6 C 0.358 3.642 7 O -0.606 6.606 8 O -0.609 6.609 9 C -0.091 4.091 10 C -0.204 4.204 11 C 0.080 3.920 12 N -0.382 5.382 13 C 0.045 3.955 14 C -0.089 4.089 15 C -0.074 4.074 16 C -0.127 4.127 17 C 0.317 3.683 18 O -0.506 6.506 19 O -0.506 6.506 20 C -0.127 4.127 21 C -0.074 4.074 22 H 0.109 0.891 23 H 0.072 0.928 24 H 0.072 0.928 25 H 0.151 0.849 26 H 0.146 0.854 27 H 0.138 0.862 28 H 0.238 0.762 29 H 0.095 0.905 30 H 0.095 0.905 31 H 0.187 0.813 32 H 0.191 0.809 33 H 0.167 0.833 34 H 0.167 0.833 35 H 0.191 0.809 36 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 11.987 -15.752 -0.004 19.794 hybrid contribution 0.684 -2.735 0.000 2.820 sum 12.670 -18.488 -0.004 22.413 Atomic orbital electron populations 1.22914 0.78797 1.02687 1.01820 1.85828 1.21011 1.27107 1.90670 1.18337 0.90057 0.84646 1.08103 1.21376 1.00299 0.90924 1.01739 1.22422 0.94950 0.98080 0.99539 1.16604 0.85832 0.84959 0.76810 1.90718 1.76874 1.30974 1.62066 1.90709 1.17499 1.90530 1.62201 1.21156 0.93619 0.97525 0.96816 1.20370 0.98869 0.90324 1.10794 1.16943 0.86768 0.86829 1.01484 1.43997 1.02633 1.06245 1.85320 1.20125 0.81880 0.90206 1.03288 1.20554 0.97806 0.97770 0.92752 1.21286 0.96402 0.89610 1.00058 1.21708 0.99191 0.92659 0.99111 1.28676 0.96263 0.50006 0.93385 1.93494 1.88712 1.34167 1.34245 1.93494 1.88753 1.34126 1.34245 1.21709 0.99158 0.92690 0.99110 1.21283 0.96345 0.89667 1.00061 0.89079 0.92785 0.92776 0.84933 0.85407 0.86157 0.76227 0.90527 0.90521 0.81273 0.80862 0.83273 0.83273 0.80865 0.81273 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 C 0.03 0.44 9.81 101.05 0.99 1.43 16 2 O -0.33 -5.20 9.72 -19.78 -0.19 -5.40 16 3 C 0.04 0.65 6.70 -39.15 -0.26 0.39 16 4 C -0.12 -2.79 8.58 -39.03 -0.33 -3.12 16 5 C -0.15 -3.81 5.87 -104.99 -0.62 -4.42 16 6 C 0.52 17.29 7.99 34.34 0.27 17.56 16 7 O -0.69 -24.53 17.23 -20.59 -0.35 -24.89 16 8 O -0.69 -24.66 17.23 -20.59 -0.35 -25.01 16 9 C -0.07 -1.57 9.58 -39.17 -0.38 -1.95 16 10 C -0.18 -3.01 9.28 -39.48 -0.37 -3.37 16 11 C 0.18 2.83 6.67 -83.68 -0.56 2.27 16 12 N -0.75 -8.06 5.69 -59.68 -0.34 -8.40 16 13 C 0.17 1.16 5.02 -5.19 -0.03 1.14 16 14 C -0.09 -0.45 5.26 -104.52 -0.55 -1.00 16 15 C -0.06 -0.25 9.68 -39.63 -0.38 -0.64 16 16 C -0.11 -0.70 9.75 -39.25 -0.38 -1.08 16 17 C 0.33 2.93 9.80 -38.72 -0.38 2.55 16 18 O -0.68 -10.54 17.25 -57.73 -1.00 -11.54 16 19 O -0.68 -10.54 17.25 -57.73 -1.00 -11.54 16 20 C -0.11 -0.70 9.75 -39.25 -0.38 -1.08 16 21 C -0.06 -0.25 9.68 -39.63 -0.38 -0.64 16 22 H 0.09 0.90 8.14 -51.93 -0.42 0.48 16 23 H 0.05 0.74 7.65 -51.93 -0.40 0.35 16 24 H 0.05 0.74 7.67 -51.93 -0.40 0.35 16 25 H 0.13 3.04 5.86 -52.49 -0.31 2.73 16 26 H 0.13 2.83 7.63 -52.49 -0.40 2.43 16 27 H 0.12 1.53 6.69 -52.49 -0.35 1.18 16 28 H 0.40 4.18 7.80 -40.82 -0.32 3.86 16 29 H 0.08 0.49 7.87 -51.93 -0.41 0.08 16 30 H 0.08 0.49 7.87 -51.93 -0.41 0.08 16 31 H 0.17 0.46 8.06 -52.48 -0.42 0.03 16 32 H 0.17 1.10 7.77 -52.49 -0.41 0.69 16 33 H 0.33 4.26 8.90 45.56 0.41 4.67 16 34 H 0.33 4.26 8.90 45.56 0.41 4.67 16 35 H 0.17 1.10 7.77 -52.49 -0.41 0.69 16 36 H 0.17 0.46 8.06 -52.49 -0.42 0.03 16 LS Contribution 324.44 15.07 4.89 4.89 Total: -1.00 -45.18 324.44 -6.34 -51.53 By element: Atomic # 1 Polarization: 26.57 SS G_CDS: -4.26 Total: 22.31 kcal Atomic # 6 Polarization: 11.79 SS G_CDS: -3.73 Total: 8.05 kcal Atomic # 7 Polarization: -8.06 SS G_CDS: -0.34 Total: -8.40 kcal Atomic # 8 Polarization: -75.48 SS G_CDS: -2.89 Total: -78.38 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -45.18 -6.34 -51.53 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. REAL300018290277.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 56.598 kcal (2) G-P(sol) polarization free energy of solvation -45.185 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 11.413 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.342 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.527 kcal (6) G-S(sol) free energy of system = (1) + (5) 5.071 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.20 seconds