Wall clock time and date at job start Mon Jan 13 2020 21:59:43 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 1.21921 * 1 3 3 O 1.21924 * 120.00325 * 2 1 4 4 C 1.50698 * 120.00150 * 180.02562 * 2 1 3 5 5 C 1.50701 * 110.43449 * 0.69806 * 4 2 1 6 6 O 1.21286 * 119.99884 * 239.30079 * 5 4 2 7 7 N 1.34774 * 119.99887 * 59.58003 * 5 4 2 8 8 C 1.39673 * 120.00183 * 175.21572 * 7 5 4 9 9 C 1.37840 * 119.64896 * 215.23320 * 8 7 5 10 10 C 1.40288 * 119.56681 * 179.97438 * 9 8 7 11 11 C 1.40771 * 120.97035 * 180.02562 * 10 9 8 12 12 C 1.35721 * 119.99483 * 179.97438 * 11 10 9 13 13 C 1.40469 * 120.84448 * 0.02562 * 12 11 10 14 Xx 1.57005 * 119.72267 * 179.97438 * 13 12 11 15 14 O 1.41997 * 120.00097 * 179.97438 * 14 13 12 16 15 O 1.41999 * 119.99703 * 359.97438 * 14 13 12 17 16 C 1.38438 * 120.56122 * 359.97345 * 13 12 11 18 17 C 1.40173 * 119.50231 * 0.02674 * 17 13 12 19 18 C 1.40764 * 120.99082 * 180.02562 * 18 17 13 20 19 C 1.35869 * 119.89953 * 179.75801 * 19 18 17 21 20 C 1.54891 * 110.49079 * 123.24147 * 4 2 1 22 21 C 1.55236 * 102.58861 * 156.67535 * 21 4 2 23 22 C 1.54271 * 104.23387 * 322.08456 * 22 21 4 24 23 C 1.53870 * 106.59655 * 23.60908 * 23 22 21 25 24 H 0.96994 * 120.00126 * 355.20796 * 7 5 4 26 25 H 1.07997 * 120.21431 * 359.95880 * 9 8 7 27 26 H 1.07994 * 120.00124 * 359.94168 * 11 10 9 28 27 H 1.07997 * 119.57705 * 179.97438 * 12 11 10 29 28 H 0.96703 * 113.99787 * 180.02562 * 15 14 13 30 29 H 0.96691 * 114.00090 * 180.02562 * 16 14 13 31 30 H 1.08005 * 120.25117 * 180.02562 * 17 13 12 32 31 H 1.07992 * 120.04487 * 359.94733 * 19 18 17 33 32 H 1.07999 * 119.54931 * 180.22924 * 20 19 18 34 33 H 1.08995 * 110.75715 * 275.06761 * 21 4 2 35 34 H 1.09000 * 110.75465 * 38.43896 * 21 4 2 36 35 H 1.08998 * 110.46584 * 203.39383 * 22 21 4 37 36 H 1.09003 * 110.46750 * 80.77526 * 22 21 4 38 37 H 1.08998 * 110.03345 * 264.32726 * 23 22 21 39 38 H 1.08998 * 110.03097 * 142.89185 * 23 22 21 40 39 H 1.09002 * 110.03567 * 240.71588 * 24 23 22 41 40 H 1.09009 * 110.03445 * 119.28346 * 24 23 22 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.0130 -2.4668 -0.0183 6 8 1.0306 -3.2817 0.8798 7 7 0.1388 -2.6032 -1.0350 8 6 -0.6816 -3.7315 -1.1040 9 6 -1.0008 -4.2683 -2.3328 10 6 -1.8246 -5.4019 -2.4001 11 6 -2.1688 -5.9748 -3.6390 12 6 -2.9667 -7.0718 -3.6810 13 6 -3.4594 -7.6497 -2.4993 14 8 -4.8819 -9.5075 -1.3877 15 8 -4.7137 -9.4763 -3.8412 16 6 -3.1392 -7.1101 -1.2652 17 6 -2.3165 -5.9771 -1.1997 18 6 -1.9707 -5.4031 0.0382 19 6 -1.1676 -4.3078 0.0761 20 6 2.9326 -1.3764 -1.2141 21 6 3.9972 -2.4035 -0.7435 22 6 4.1902 -2.0904 0.7547 23 6 2.9030 -1.3920 1.2271 24 1 0.0794 -1.9179 -1.7188 25 1 -0.6194 -3.8191 -3.2378 26 1 -1.7983 -5.5410 -4.5560 27 1 -3.2269 -7.5055 -4.6352 28 1 -5.4392 -10.2836 -1.5371 29 1 -5.2854 -10.2543 -3.7890 30 1 -3.5205 -7.5587 -0.3597 31 1 -2.3407 -5.8346 0.9565 32 1 -0.9029 -3.8742 1.0292 33 1 2.4095 -1.7368 -2.0998 34 1 3.3897 -0.4050 -1.4027 35 1 4.9314 -2.2601 -1.2866 36 1 3.6299 -3.4212 -0.8763 37 1 5.0455 -1.4286 0.8908 38 1 4.3399 -3.0145 1.3130 39 1 3.1336 -0.3912 1.5923 40 1 2.4281 -1.9771 2.0147 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 REAL300009850718.mol2 41 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 21:59:43 Heat of formation + Delta-G solvation = -16.949462 kcal Electronic energy + Delta-G solvation = -27790.001982 eV Core-core repulsion = 23576.556292 eV Total energy + Delta-G solvation = -4213.445690 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.134 amu Computer time = 3.39 seconds Orbital eigenvalues (eV) -41.18251 -40.15311 -37.97063 -36.68786 -35.79969 -34.38456 -33.00657 -32.53060 -31.95455 -31.39432 -30.43548 -29.46082 -28.33548 -28.02936 -23.94687 -23.53303 -22.56687 -21.74486 -20.40387 -20.08040 -18.53719 -18.05082 -17.16538 -16.66199 -15.97219 -15.70561 -15.48995 -15.10030 -14.80638 -14.57848 -14.37916 -14.12893 -13.99664 -13.83514 -13.74155 -13.36947 -13.15615 -13.01726 -12.91129 -12.76733 -12.48388 -12.04308 -11.68429 -11.44334 -11.02073 -10.83893 -10.74451 -10.65520 -10.42710 -10.16468 -10.02280 -10.02090 -9.99367 -9.38568 -8.91572 -8.77885 -8.08794 -7.94809 -7.85359 -7.39530 -5.27660 -1.96645 -0.18390 0.28164 1.43214 2.24252 3.03466 3.25716 3.59519 3.82990 3.99336 4.18072 4.26601 4.55996 4.69081 4.73413 4.91796 5.04315 5.08000 5.15268 5.22696 5.25660 5.43371 5.49300 5.53239 5.54699 5.72606 5.86048 5.90450 5.96814 6.00422 6.03957 6.09172 6.13762 6.15385 6.28005 6.29816 6.37123 6.50216 6.68432 6.76594 6.86664 6.88486 7.51379 7.61510 7.69199 8.46174 10.16773 10.54294 Molecular weight = 315.13amu Principal moments of inertia in cm(-1) A = 0.024800 B = 0.003059 C = 0.003051 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1128.742642 B = 9149.859460 C = 9173.694755 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.687 6.687 2 C 0.511 3.489 3 O -0.674 6.674 4 C -0.157 4.157 5 C 0.565 3.435 6 O -0.537 6.537 7 N -0.660 5.660 8 C 0.208 3.792 9 C -0.159 4.159 10 C -0.025 4.025 11 C -0.057 4.057 12 C -0.115 4.115 13 C 0.315 3.685 14 O -0.688 6.688 15 O -0.688 6.688 16 C -0.076 4.076 17 C -0.044 4.044 18 C -0.079 4.079 19 C -0.094 4.094 20 C -0.095 4.095 21 C -0.125 4.125 22 C -0.118 4.118 23 C -0.094 4.094 24 H 0.421 0.579 25 H 0.144 0.856 26 H 0.169 0.831 27 H 0.170 0.830 28 H 0.329 0.671 29 H 0.328 0.672 30 H 0.175 0.825 31 H 0.144 0.856 32 H 0.157 0.843 33 H 0.058 0.942 34 H 0.087 0.913 35 H 0.063 0.937 36 H 0.057 0.943 37 H 0.061 0.939 38 H 0.058 0.942 39 H 0.076 0.924 40 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.453 -10.371 -6.071 12.026 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 -0.603 6.603 2 C 0.344 3.656 3 O -0.588 6.588 4 C -0.162 4.162 5 C 0.356 3.644 6 O -0.413 6.413 7 N -0.302 5.302 8 C 0.110 3.890 9 C -0.181 4.181 10 C -0.026 4.026 11 C -0.075 4.075 12 C -0.132 4.132 13 C 0.306 3.694 14 O -0.517 6.517 15 O -0.517 6.517 16 C -0.093 4.093 17 C -0.045 4.045 18 C -0.098 4.098 19 C -0.113 4.113 20 C -0.133 4.133 21 C -0.162 4.162 22 C -0.156 4.156 23 C -0.132 4.132 24 H 0.259 0.741 25 H 0.161 0.839 26 H 0.186 0.814 27 H 0.187 0.813 28 H 0.163 0.837 29 H 0.163 0.837 30 H 0.192 0.808 31 H 0.162 0.838 32 H 0.175 0.825 33 H 0.076 0.924 34 H 0.106 0.894 35 H 0.082 0.918 36 H 0.076 0.924 37 H 0.080 0.920 38 H 0.077 0.923 39 H 0.094 0.906 40 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 1.252 -9.257 -5.312 10.746 hybrid contribution -1.350 -1.898 -0.428 2.368 sum -0.098 -11.155 -5.740 12.545 Atomic orbital electron populations 1.90695 1.17235 1.89959 1.62366 1.17722 0.86017 0.85017 0.76824 1.90673 1.73796 1.32616 1.61746 1.23189 0.96571 0.98211 0.98241 1.20646 0.79281 0.85108 0.79359 1.90548 1.71209 1.43843 1.35723 1.43675 1.36522 1.20616 1.29423 1.18080 0.89585 0.87781 0.93555 1.20832 1.03148 0.96707 0.97402 1.18024 0.96868 0.95526 0.92202 1.20963 0.95782 0.92301 0.98463 1.21019 0.97936 0.95083 0.99190 1.28223 0.84831 0.63170 0.93164 1.93509 1.73201 1.49443 1.35530 1.93511 1.72789 1.49369 1.36003 1.21736 0.96201 0.93198 0.98170 1.17604 0.98818 0.93355 0.94691 1.20911 0.97347 0.95632 0.95899 1.21380 0.94427 0.95735 0.99769 1.22434 0.95370 1.00407 0.95087 1.22463 0.98744 0.98626 0.96382 1.22089 0.98095 0.99809 0.95575 1.21911 0.93631 1.01334 0.96279 0.74100 0.83875 0.81351 0.81287 0.83658 0.83732 0.80761 0.83828 0.82537 0.92352 0.89401 0.91800 0.92383 0.92045 0.92278 0.90556 0.90922 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 -0.69 -21.04 16.32 -20.23 -0.33 -21.37 16 2 C 0.51 14.48 6.67 36.00 0.24 14.72 16 3 O -0.67 -21.25 17.12 -20.23 -0.35 -21.60 16 4 C -0.16 -3.42 0.67 -155.15 -0.10 -3.52 16 5 C 0.57 11.47 5.65 -10.99 -0.06 11.40 16 6 O -0.54 -11.23 12.81 5.55 0.07 -11.16 16 7 N -0.66 -11.32 4.58 -9.89 -0.05 -11.37 16 8 C 0.21 2.98 6.28 -83.76 -0.53 2.45 16 9 C -0.16 -1.70 9.69 -38.96 -0.38 -2.08 16 10 C -0.03 -0.25 5.74 -106.77 -0.61 -0.86 16 11 C -0.06 -0.42 9.73 -39.53 -0.38 -0.80 16 12 C -0.11 -1.04 9.65 -39.64 -0.38 -1.42 16 13 C 0.32 3.81 9.78 -38.67 -0.38 3.44 16 14 O -0.69 -12.40 17.19 -57.73 -0.99 -13.40 16 15 O -0.69 -12.20 17.20 -57.73 -0.99 -13.19 16 16 C -0.08 -0.80 9.49 -38.78 -0.37 -1.17 16 17 C -0.04 -0.46 5.74 -106.81 -0.61 -1.07 16 18 C -0.08 -0.88 9.74 -39.48 -0.38 -1.26 16 19 C -0.09 -1.33 8.59 -39.75 -0.34 -1.67 16 20 C -0.10 -1.72 5.80 -24.55 -0.14 -1.86 16 21 C -0.12 -1.90 6.62 -24.88 -0.16 -2.07 16 22 C -0.12 -1.92 6.80 -25.61 -0.17 -2.09 16 23 C -0.09 -1.91 5.72 -25.61 -0.15 -2.05 16 24 H 0.42 7.00 8.25 -40.82 -0.34 6.66 16 25 H 0.14 1.15 8.06 -52.49 -0.42 0.73 16 26 H 0.17 0.65 8.06 -52.49 -0.42 0.23 16 27 H 0.17 1.43 7.73 -52.49 -0.41 1.02 16 28 H 0.33 4.98 8.90 45.56 0.41 5.38 16 29 H 0.33 4.90 8.90 45.56 0.41 5.31 16 30 H 0.18 1.76 7.73 -52.48 -0.41 1.36 16 31 H 0.14 1.23 8.06 -52.49 -0.42 0.81 16 32 H 0.16 2.57 6.17 -52.49 -0.32 2.25 16 33 H 0.06 0.92 7.74 -51.93 -0.40 0.51 16 34 H 0.09 1.70 7.73 -51.93 -0.40 1.30 16 35 H 0.06 0.83 8.14 -51.93 -0.42 0.41 16 36 H 0.06 0.86 8.14 -51.93 -0.42 0.44 16 37 H 0.06 0.91 8.14 -51.93 -0.42 0.49 16 38 H 0.06 0.89 8.14 -51.93 -0.42 0.46 16 39 H 0.08 1.67 7.52 -51.93 -0.39 1.28 16 40 H 0.07 1.50 6.86 -51.92 -0.36 1.14 16 LS Contribution 341.87 15.07 5.15 5.15 Total: -1.00 -39.49 341.87 -7.58 -47.06 By element: Atomic # 1 Polarization: 34.96 SS G_CDS: -5.17 Total: 29.79 kcal Atomic # 6 Polarization: 15.00 SS G_CDS: -4.92 Total: 10.08 kcal Atomic # 7 Polarization: -11.32 SS G_CDS: -0.05 Total: -11.37 kcal Atomic # 8 Polarization: -78.12 SS G_CDS: -2.59 Total: -80.71 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -39.49 -7.58 -47.06 kcal The number of atoms in the molecule is 40 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. REAL300009850718.mol2 41 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 30.114 kcal (2) G-P(sol) polarization free energy of solvation -39.486 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -9.372 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.578 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.063 kcal (6) G-S(sol) free energy of system = (1) + (5) -16.949 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.40 seconds