Wall clock time and date at job start Thu Jan 16 2020 22:55:42 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 1.22453 * 1 3 3 O 1.22454 * 120.00344 * 2 1 4 4 C 1.46395 * 120.00098 * 179.71797 * 2 1 3 5 5 C 1.36634 * 126.79714 * 0.03191 * 4 2 1 6 6 N 1.35327 * 109.76002 * 180.02562 * 5 4 2 7 7 C 1.38024 * 110.49421 * 359.97438 * 6 5 4 8 8 C 1.39018 * 133.08233 * 180.02562 * 7 6 5 9 9 C 1.38461 * 119.86703 * 179.23140 * 8 7 6 10 10 N 1.39788 * 119.76189 * 180.23500 * 9 8 7 11 11 C 1.46503 * 119.99799 * 180.40763 * 10 9 8 12 12 C 1.50694 * 109.47228 * 179.97438 * 11 10 9 13 13 C 1.38346 * 119.94319 * 269.72486 * 12 11 10 14 14 C 1.38393 * 120.24871 * 179.76232 * 13 12 11 15 15 C 1.37956 * 120.11787 * 0.51259 * 14 13 12 16 16 C 1.39406 * 119.87825 * 359.74416 * 15 14 13 17 Xx 1.56995 * 120.12171 * 179.97438 * 16 15 14 18 17 O 1.42001 * 120.00041 * 180.02562 * 17 16 15 19 18 O 1.42000 * 120.00093 * 0.02562 * 17 16 15 20 19 C 1.38002 * 119.93785 * 89.99774 * 12 11 10 21 20 C 1.39315 * 120.46675 * 0.63833 * 9 8 7 22 21 C 1.37711 * 120.21856 * 359.59310 * 21 9 8 23 22 C 1.39223 * 119.77260 * 359.97438 * 22 21 9 24 23 H 1.08006 * 125.12029 * 0.02562 * 5 4 2 25 24 H 0.97003 * 124.74864 * 179.97438 * 6 5 4 26 25 H 1.07995 * 120.06400 * 359.97438 * 8 7 6 27 26 H 0.96999 * 120.00511 * 0.40127 * 10 9 8 28 27 H 1.08999 * 109.47148 * 299.99858 * 11 10 9 29 28 H 1.09003 * 109.46978 * 59.99880 * 11 10 9 30 29 H 1.08010 * 119.87588 * 0.02562 * 13 12 11 31 30 H 1.08005 * 119.94334 * 180.23365 * 14 13 12 32 31 H 1.08002 * 120.05765 * 179.76085 * 15 14 13 33 32 H 0.96708 * 114.00030 * 179.97438 * 18 17 16 34 33 H 0.96702 * 114.00273 * 180.02562 * 19 17 16 35 34 H 1.07994 * 120.05690 * 359.96301 * 20 12 11 36 35 H 1.07999 * 119.89152 * 179.56913 * 21 9 8 37 36 H 1.08001 * 120.11368 * 180.02562 * 22 21 9 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 1.2245 0.0000 0.0000 3 8 1.8369 1.0604 0.0000 4 6 1.9565 -1.2678 0.0062 5 6 1.4182 -2.5236 0.0118 6 7 2.4086 -3.4459 0.0171 7 6 3.6433 -2.8291 0.0147 8 6 4.9465 -3.3130 0.0175 9 6 6.0109 -2.4277 -0.0024 10 7 7.3204 -2.9168 -0.0045 11 6 8.4505 -1.9846 -0.0165 12 6 9.7421 -2.7609 -0.0157 13 6 10.3419 -3.1023 1.1833 14 6 11.5255 -3.8193 1.1914 15 6 12.1194 -4.1886 0.0023 16 6 11.5222 -3.8427 -1.2090 17 8 11.5832 -3.9052 -3.7980 18 8 13.4107 -4.9905 -2.5605 19 6 10.3274 -3.1251 -1.2112 20 6 5.7860 -1.0528 -0.0119 21 6 4.4998 -0.5609 -0.0100 22 6 3.4224 -1.4426 0.0009 23 1 0.3615 -2.7467 0.0119 24 1 2.2700 -4.4059 0.0220 25 1 5.1283 -4.3776 0.0230 26 1 7.4809 -3.8734 0.0021 27 1 8.3999 -1.3637 -0.9110 28 1 8.4077 -1.3503 0.8690 29 1 9.8824 -2.8117 2.1166 30 1 11.9875 -4.0865 2.1304 31 1 13.0451 -4.7448 0.0097 32 1 12.0697 -4.2048 -4.5783 33 1 13.7470 -5.2009 -3.4424 34 1 9.8604 -2.8548 -2.1467 35 1 6.6232 -0.3706 -0.0204 36 1 4.3274 0.5053 -0.0177 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300018030402.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 22:55:42 Heat of formation + Delta-G solvation = 76.566243 kcal Electronic energy + Delta-G solvation = -23754.823940 eV Core-core repulsion = 19826.001155 eV Total energy + Delta-G solvation = -3928.822785 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 298.114 amu Computer time = 3.36 seconds Orbital eigenvalues (eV) -40.63115 -40.37161 -37.73991 -36.37717 -34.85800 -32.43864 -32.28482 -31.90479 -31.67572 -31.59406 -30.60357 -28.78158 -27.69848 -25.57966 -23.38073 -22.73234 -21.76320 -21.47552 -20.48401 -17.87789 -17.67491 -16.80148 -16.56320 -16.46275 -15.65074 -15.24240 -15.12632 -14.80858 -14.24002 -14.15040 -13.97401 -13.78834 -13.68202 -13.60627 -13.32678 -13.20651 -12.94812 -12.69455 -12.44451 -12.42823 -12.11803 -11.46088 -10.91641 -10.44918 -10.38888 -10.31664 -10.20120 -10.09737 -9.57113 -9.16836 -8.47347 -7.48544 -7.34586 -7.31904 -7.13151 -6.56165 -5.52483 -2.30583 -0.04970 0.05084 1.79468 2.24464 2.39856 3.31578 3.35103 3.50470 3.65849 3.87886 3.91336 4.04862 4.08884 4.44838 4.51820 4.80571 4.92296 5.15937 5.18278 5.25870 5.34463 5.44673 5.51863 5.55831 5.75774 5.84000 5.93102 6.17225 6.26985 6.32520 6.62651 6.72902 6.92128 7.06845 7.24912 7.26047 7.43139 7.54328 7.66095 7.72621 7.91628 8.21428 10.66488 11.12609 Molecular weight = 298.11amu Principal moments of inertia in cm(-1) A = 0.026573 B = 0.002707 C = 0.002683 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1053.448133 B =10341.024372 C =10432.342164 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.545 3.455 3 O -0.692 6.692 4 C -0.196 4.196 5 C 0.048 3.952 6 N -0.596 5.596 7 C 0.123 3.877 8 C -0.218 4.218 9 C 0.219 3.781 10 N -0.753 5.753 11 C 0.171 3.829 12 C -0.056 4.056 13 C -0.091 4.091 14 C -0.076 4.076 15 C -0.105 4.105 16 C 0.319 3.681 17 O -0.663 6.663 18 O -0.682 6.682 19 C -0.094 4.094 20 C -0.223 4.223 21 C -0.006 4.006 22 C -0.116 4.116 23 H 0.170 0.830 24 H 0.405 0.595 25 H 0.109 0.891 26 H 0.396 0.604 27 H 0.079 0.921 28 H 0.085 0.915 29 H 0.161 0.839 30 H 0.169 0.831 31 H 0.172 0.828 32 H 0.335 0.665 33 H 0.332 0.668 34 H 0.175 0.825 35 H 0.116 0.884 36 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.223 -12.891 5.204 27.066 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 -0.618 6.618 2 C 0.382 3.618 3 O -0.608 6.608 4 C -0.205 4.205 5 C -0.078 4.078 6 N -0.199 5.199 7 C 0.015 3.985 8 C -0.244 4.244 9 C 0.119 3.881 10 N -0.388 5.388 11 C 0.047 3.953 12 C -0.056 4.056 13 C -0.109 4.109 14 C -0.093 4.093 15 C -0.123 4.123 16 C 0.309 3.691 17 O -0.492 6.492 18 O -0.511 6.511 19 C -0.112 4.112 20 C -0.245 4.245 21 C -0.025 4.025 22 C -0.122 4.122 23 H 0.187 0.813 24 H 0.241 0.759 25 H 0.127 0.873 26 H 0.230 0.770 27 H 0.097 0.903 28 H 0.103 0.897 29 H 0.178 0.822 30 H 0.186 0.814 31 H 0.190 0.810 32 H 0.170 0.830 33 H 0.167 0.833 34 H 0.192 0.808 35 H 0.134 0.866 36 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 22.405 -12.016 6.482 26.237 hybrid contribution 1.188 -1.946 -2.106 3.104 sum 23.593 -13.962 4.376 27.762 Atomic orbital electron populations 1.90734 1.17409 1.90690 1.62995 1.15901 0.85426 0.84154 0.76365 1.90700 1.74057 1.33818 1.62223 1.23274 0.91642 0.97733 1.07814 1.22049 0.93069 0.88110 1.04539 1.41436 1.04208 1.08089 1.66180 1.17933 0.85876 0.92380 1.02305 1.18937 0.88529 0.97678 1.19279 1.17069 0.82843 0.92190 0.96041 1.44293 1.01497 1.07364 1.85628 1.20194 0.80314 0.91035 1.03739 1.20026 0.97442 0.99379 0.88780 1.21766 0.94571 0.95398 0.99137 1.21316 0.95241 0.97753 0.95007 1.21768 1.03607 1.01258 0.85654 1.28580 0.87061 0.98820 0.54634 1.93499 1.47893 1.81151 1.26674 1.93487 1.50877 1.82223 1.24517 1.21674 0.91991 0.96525 1.00988 1.20367 0.96960 0.92537 1.14657 1.20604 0.89885 1.00311 0.91655 1.19147 0.93913 0.91163 1.07939 0.81259 0.75943 0.87314 0.76963 0.90302 0.89713 0.82181 0.81371 0.81033 0.83027 0.83303 0.80769 0.86565 0.84681 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -0.70 -25.59 17.80 -20.67 -0.37 -25.96 16 2 C 0.55 18.64 8.02 34.01 0.27 18.92 16 3 O -0.69 -25.12 17.03 -20.67 -0.35 -25.47 16 4 C -0.20 -5.39 6.27 -103.36 -0.65 -6.04 16 5 C 0.05 1.06 11.59 -16.59 -0.19 0.87 16 6 N -0.60 -10.60 5.98 -10.46 -0.06 -10.67 16 7 C 0.12 2.38 7.25 -83.97 -0.61 1.77 16 8 C -0.22 -3.38 9.90 -39.21 -0.39 -3.77 16 9 C 0.22 3.08 6.65 -83.75 -0.56 2.53 16 10 N -0.75 -7.00 5.73 -59.79 -0.34 -7.35 16 11 C 0.17 1.14 5.02 -5.19 -0.03 1.11 16 12 C -0.06 -0.27 5.24 -104.67 -0.55 -0.82 16 13 C -0.09 -0.24 9.69 -39.48 -0.38 -0.62 16 14 C -0.08 -0.16 10.03 -39.63 -0.40 -0.55 16 15 C -0.11 -0.54 9.75 -39.25 -0.38 -0.92 16 16 C 0.32 2.77 9.80 -38.72 -0.38 2.39 16 17 O -0.66 -10.56 17.25 -57.73 -1.00 -11.56 16 18 O -0.68 -10.42 17.25 -57.73 -1.00 -11.41 16 19 C -0.09 -0.66 9.40 -39.25 -0.37 -1.03 16 20 C -0.22 -3.58 9.29 -39.37 -0.37 -3.94 16 21 C -0.01 -0.12 9.84 -39.41 -0.39 -0.51 16 22 C -0.12 -2.74 6.27 -104.89 -0.66 -3.40 16 23 H 0.17 3.43 8.06 -52.48 -0.42 3.01 16 24 H 0.41 5.29 8.96 -40.82 -0.37 4.93 16 25 H 0.11 1.37 8.06 -52.49 -0.42 0.95 16 26 H 0.40 3.10 8.47 -40.82 -0.35 2.75 16 27 H 0.08 0.56 7.88 -51.93 -0.41 0.15 16 28 H 0.08 0.48 7.88 -51.93 -0.41 0.08 16 29 H 0.16 0.14 8.06 -52.48 -0.42 -0.29 16 30 H 0.17 -0.17 8.06 -52.48 -0.42 -0.60 16 31 H 0.17 0.86 7.77 -52.49 -0.41 0.45 16 32 H 0.33 4.38 8.90 45.56 0.41 4.79 16 33 H 0.33 4.21 8.90 45.56 0.41 4.62 16 34 H 0.18 1.43 7.77 -52.49 -0.41 1.03 16 35 H 0.12 1.50 6.69 -52.49 -0.35 1.15 16 36 H 0.14 3.10 7.42 -52.49 -0.39 2.72 16 LS Contribution 327.93 15.07 4.94 4.94 Total: -1.00 -47.61 327.93 -8.16 -55.77 By element: Atomic # 1 Polarization: 29.70 SS G_CDS: -3.97 Total: 25.73 kcal Atomic # 6 Polarization: 12.00 SS G_CDS: -6.02 Total: 5.98 kcal Atomic # 7 Polarization: -17.61 SS G_CDS: -0.40 Total: -18.01 kcal Atomic # 8 Polarization: -71.69 SS G_CDS: -2.71 Total: -74.40 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -47.61 -8.16 -55.77 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. REAL300018030402.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 132.332 kcal (2) G-P(sol) polarization free energy of solvation -47.607 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.725 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.159 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.766 kcal (6) G-S(sol) free energy of system = (1) + (5) 76.566 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.36 seconds