Wall clock time and date at job start Thu Jan 16 2020 23:59:22 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= 0 * 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 * 119.99998 * 2 1 4 4 C 1.50702 * 120.00087 * 179.97438 * 2 1 3 5 5 C 1.52998 * 109.47103 * 242.25618 * 4 2 1 6 6 C 1.52998 * 109.47315 * 204.18394 * 5 4 2 7 7 C 1.53183 * 109.54197 * 293.56461 * 6 5 4 8 8 C 1.53090 * 109.16165 * 183.14977 * 7 6 5 9 9 O 1.42904 * 109.41625 * 57.60736 * 8 7 6 10 10 C 1.42902 * 114.09753 * 298.84341 * 9 8 7 11 11 C 1.53089 * 109.41676 * 61.15766 * 10 9 8 12 12 N 1.46898 * 109.47024 * 2.25829 * 4 2 1 13 13 H 1.00900 * 109.46998 * 173.73299 * 12 4 2 14 14 H 1.00900 * 109.47158 * 53.73113 * 12 4 2 15 15 C 1.46898 * 109.46917 * 293.73213 * 12 4 2 16 16 C 1.50699 * 109.47345 * 173.72781 * 15 12 4 17 17 C 1.37960 * 120.05687 * 3.71987 * 16 15 12 18 18 C 1.38390 * 120.11636 * 179.69843 * 17 16 15 19 19 C 1.38347 * 120.24881 * 0.28207 * 18 17 16 20 20 C 1.38000 * 120.12324 * 359.97438 * 19 18 17 21 21 C 1.39374 * 119.87255 * 0.02562 * 20 19 18 22 Xx 1.57001 * 120.11733 * 180.02562 * 21 20 19 23 22 O 1.41994 * 120.00146 * 352.74596 * 22 21 20 24 23 O 1.42000 * 119.99340 * 172.74979 * 22 21 20 25 24 H 1.08998 * 109.46671 * 122.25571 * 4 2 1 26 25 H 1.08998 * 109.47498 * 324.18271 * 5 4 2 27 26 H 1.09000 * 109.47286 * 84.18130 * 5 4 2 28 27 H 1.09003 * 109.54184 * 53.82428 * 6 5 4 29 28 H 1.08996 * 109.51928 * 303.05238 * 7 6 5 30 29 H 1.09004 * 109.52410 * 63.24363 * 7 6 5 31 30 H 1.09005 * 109.48372 * 297.62286 * 8 7 6 32 31 H 1.09005 * 109.48126 * 177.58941 * 8 7 6 33 32 H 1.09002 * 109.47937 * 301.16857 * 10 9 8 34 33 H 1.08998 * 109.48655 * 181.14699 * 10 9 8 35 34 H 1.09002 * 109.52183 * 182.48675 * 11 10 9 36 35 H 1.09000 * 109.52397 * 62.29641 * 11 10 9 37 36 H 1.09001 * 109.47519 * 53.72651 * 15 12 4 38 37 H 1.09004 * 109.47545 * 293.72721 * 15 12 4 39 38 H 1.07993 * 119.94160 * 359.97438 * 17 16 15 40 39 H 1.08003 * 119.87557 * 180.25254 * 18 17 16 41 40 H 1.07997 * 119.93999 * 179.97438 * 19 18 17 42 41 H 1.07994 * 120.06488 * 180.02562 * 20 19 18 43 42 H 0.96696 * 114.00201 * 179.97438 * 23 22 21 44 43 H 0.96708 * 113.99396 * 185.02834 * 24 22 21 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 2.8093 -1.4104 1.2773 6 6 3.9846 -2.3608 1.0400 7 6 3.4578 -3.7824 0.8206 8 6 4.6428 -4.7386 0.6625 9 8 5.4752 -4.6591 1.8213 10 6 6.0345 -3.3641 2.0502 11 6 4.9054 -2.3527 2.2641 12 7 1.0191 -2.4211 -0.0535 13 1 1.5228 -3.2892 -0.1569 14 1 0.3993 -2.2961 -0.8398 15 6 0.2344 -2.4552 1.1879 16 6 -0.8455 -3.4998 1.0711 17 6 -0.9193 -4.2946 -0.0542 18 6 -1.9067 -5.2584 -0.1600 19 6 -2.8284 -5.4267 0.8580 20 6 -2.7672 -4.6336 1.9857 21 6 -1.7748 -3.6614 2.0976 22 8 -2.7294 -2.8194 4.3538 23 8 -0.6014 -1.8748 3.5610 24 1 2.6293 -1.3458 -0.8685 25 1 3.1880 -0.4243 1.5459 26 1 2.1892 -1.7945 2.0873 27 1 4.5430 -2.0379 0.1614 28 1 2.8576 -4.0849 1.6786 29 1 2.8455 -3.8089 -0.0809 30 1 5.2198 -4.4599 -0.2193 31 1 4.2745 -5.7582 0.5488 32 1 6.6297 -3.0674 1.1866 33 1 6.6689 -3.3935 2.9361 34 1 5.3285 -1.3567 2.3949 35 1 4.3344 -2.6263 3.1513 36 1 -0.2208 -1.4794 1.3570 37 1 0.8884 -2.7009 2.0246 38 1 -0.2025 -4.1674 -0.8518 39 1 -1.9584 -5.8812 -1.0409 40 1 -3.5971 -6.1801 0.7700 41 1 -3.4868 -4.7661 2.7799 42 1 -2.5957 -2.2265 5.1059 43 1 -0.6028 -1.4161 4.4124 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=0 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 REAL300018353251.mol2 44 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 23:59:22 Heat of formation + Delta-G solvation = 54.919479 kcal Electronic energy + Delta-G solvation = -27762.860802 eV Core-core repulsion = 23740.705168 eV Total energy + Delta-G solvation = -4022.155634 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -43.27938 -41.13499 -40.31951 -38.47138 -36.36031 -34.48753 -34.02011 -33.22753 -32.65342 -32.58877 -32.52406 -31.23287 -28.64003 -26.70555 -25.13444 -24.38953 -23.77320 -23.19053 -21.71512 -20.76272 -19.95846 -19.50145 -18.03932 -17.70836 -17.34817 -17.29500 -16.95279 -16.67977 -16.28924 -16.08489 -15.90732 -15.64799 -15.51869 -15.39741 -15.11237 -14.99059 -14.94922 -14.62677 -14.15332 -14.09135 -13.87215 -13.55578 -13.40376 -13.22832 -12.99897 -12.69490 -12.22850 -11.94879 -11.62306 -11.39454 -11.25736 -11.17805 -10.97877 -10.85416 -10.01160 -9.81988 -9.64742 -9.42425 -6.36454 -3.27695 -1.03901 -0.96002 0.43648 1.45314 1.96573 2.20786 2.49333 2.54550 2.64249 2.71092 2.81749 2.98739 3.05518 3.06303 3.14113 3.24225 3.31529 3.42042 3.43877 3.58718 3.61014 3.80274 3.81107 3.84551 3.91029 4.00980 4.07122 4.14598 4.20753 4.24457 4.31851 4.34152 4.35503 4.37819 4.44163 4.48473 4.56007 4.68527 4.78967 4.90804 4.98329 5.91867 6.38955 6.57930 8.32551 8.55249 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.665 6.665 2 C 0.494 3.506 3 O -0.632 6.632 4 C -0.051 4.051 5 C -0.128 4.128 6 C -0.101 4.101 7 C -0.163 4.163 8 C 0.062 3.938 9 O -0.378 6.378 10 C 0.058 3.942 11 C -0.151 4.151 12 N -0.493 5.493 13 H 0.399 0.601 14 H 0.424 0.576 15 C 0.034 3.966 16 C -0.095 4.095 17 C -0.115 4.115 18 C -0.089 4.089 19 C -0.070 4.070 20 C -0.094 4.094 21 C 0.314 3.686 22 O -0.635 6.635 23 O -0.647 6.647 24 H 0.135 0.865 25 H 0.115 0.885 26 H 0.087 0.913 27 H 0.086 0.914 28 H 0.081 0.919 29 H 0.053 0.947 30 H 0.056 0.944 31 H 0.097 0.903 32 H 0.054 0.946 33 H 0.100 0.900 34 H 0.084 0.916 35 H 0.076 0.924 36 H 0.193 0.807 37 H 0.152 0.848 38 H 0.151 0.849 39 H 0.163 0.837 40 H 0.171 0.829 41 H 0.179 0.821 42 H 0.344 0.656 43 H 0.344 0.656 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.551 -15.972 -4.622 16.637 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 -0.581 6.581 2 C 0.324 3.676 3 O -0.541 6.541 4 C -0.156 4.156 5 C -0.165 4.165 6 C -0.119 4.119 7 C -0.201 4.201 8 C -0.015 4.015 9 O -0.296 6.296 10 C -0.019 4.019 11 C -0.189 4.189 12 N 0.009 4.991 13 H 0.237 0.763 14 H 0.258 0.742 15 C -0.087 4.087 16 C -0.096 4.096 17 C -0.133 4.133 18 C -0.106 4.106 19 C -0.087 4.087 20 C -0.112 4.112 21 C 0.301 3.699 22 O -0.463 6.463 23 O -0.478 6.478 24 H 0.153 0.847 25 H 0.133 0.867 26 H 0.105 0.895 27 H 0.104 0.896 28 H 0.100 0.900 29 H 0.071 0.929 30 H 0.074 0.926 31 H 0.115 0.885 32 H 0.073 0.927 33 H 0.118 0.882 34 H 0.103 0.897 35 H 0.095 0.905 36 H 0.210 0.790 37 H 0.169 0.831 38 H 0.168 0.832 39 H 0.180 0.820 40 H 0.189 0.811 41 H 0.196 0.804 42 H 0.180 0.820 43 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges 0.349 -16.279 -5.456 17.172 hybrid contribution 0.160 0.882 1.187 1.487 sum 0.509 -15.397 -4.269 15.986 Atomic orbital electron populations 1.90813 1.16164 1.88506 1.62644 1.17934 0.86533 0.84888 0.78293 1.90897 1.73246 1.30435 1.59544 1.25379 0.94336 0.91986 1.03936 1.22133 0.95958 1.03889 0.94538 1.21508 0.96729 0.93391 1.00269 1.22611 0.99791 0.97104 1.00628 1.22508 0.90478 0.99631 0.88852 1.88005 1.65114 1.30815 1.45693 1.22666 0.94652 0.82564 1.02004 1.22236 0.97637 1.01099 0.97918 1.44672 1.18378 1.17993 1.18051 0.76334 0.74249 1.22945 0.93740 1.06020 0.85991 1.20202 0.98235 0.99417 0.91768 1.20968 1.01677 0.96204 0.94425 1.21644 0.92635 0.96503 0.99858 1.21477 0.99880 0.97965 0.89419 1.21847 0.98044 0.91476 0.99835 1.28457 0.95841 0.82162 0.63450 1.93449 1.47646 1.63532 1.41721 1.93344 1.51996 1.65908 1.36510 0.84688 0.86650 0.89490 0.89552 0.89990 0.92888 0.92572 0.88455 0.92724 0.88230 0.89700 0.90496 0.79028 0.83115 0.83210 0.81978 0.81123 0.80361 0.82018 0.81909 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -0.67 -7.14 14.83 -20.23 -0.30 -7.44 16 2 C 0.49 4.02 6.95 36.01 0.25 4.27 16 3 O -0.63 -9.06 17.59 -20.23 -0.36 -9.42 16 4 C -0.05 0.10 2.67 -68.87 -0.18 -0.08 16 5 C -0.13 0.27 4.32 -26.73 -0.12 0.15 16 6 C -0.10 0.45 2.20 -90.43 -0.20 0.25 16 7 C -0.16 1.13 4.52 -26.59 -0.12 1.01 16 8 C 0.06 -0.30 6.84 37.20 0.25 -0.05 16 9 O -0.38 0.47 10.77 -35.23 -0.38 0.09 16 10 C 0.06 -0.14 6.84 37.20 0.25 0.11 16 11 C -0.15 0.45 5.42 -26.59 -0.14 0.31 16 12 N -0.49 3.70 1.04 -109.22 -0.11 3.59 16 13 H 0.40 -4.74 4.08 -39.29 -0.16 -4.90 16 14 H 0.42 -3.81 7.04 -39.29 -0.28 -4.09 16 15 C 0.03 -0.13 3.07 -4.98 -0.02 -0.15 16 16 C -0.10 0.52 5.88 -104.29 -0.61 -0.09 16 17 C -0.11 1.09 8.96 -39.63 -0.36 0.73 16 18 C -0.09 0.86 10.04 -39.49 -0.40 0.47 16 19 C -0.07 0.58 10.03 -39.63 -0.40 0.19 16 20 C -0.09 0.46 9.76 -39.25 -0.38 0.08 16 21 C 0.31 -0.68 9.75 -38.72 -0.38 -1.06 16 22 O -0.64 -3.46 17.27 -57.73 -1.00 -4.46 16 23 O -0.65 -2.65 14.09 -57.73 -0.81 -3.46 16 24 H 0.14 -0.58 7.81 -51.93 -0.41 -0.99 16 25 H 0.12 0.17 7.62 -51.93 -0.40 -0.23 16 26 H 0.09 -0.22 5.23 -51.93 -0.27 -0.49 16 27 H 0.09 -0.39 7.99 -51.93 -0.41 -0.81 16 28 H 0.08 -0.55 8.14 -51.93 -0.42 -0.98 16 29 H 0.05 -0.57 5.07 -51.93 -0.26 -0.83 16 30 H 0.06 -0.30 8.14 -51.93 -0.42 -0.72 16 31 H 0.10 -0.60 8.14 -51.93 -0.42 -1.02 16 32 H 0.05 -0.17 8.14 -51.93 -0.42 -0.59 16 33 H 0.10 -0.27 8.14 -51.93 -0.42 -0.69 16 34 H 0.08 -0.23 8.14 -51.93 -0.42 -0.65 16 35 H 0.08 -0.18 8.14 -51.93 -0.42 -0.60 16 36 H 0.19 0.37 4.72 -51.93 -0.24 0.13 16 37 H 0.15 -0.63 5.17 -51.93 -0.27 -0.90 16 38 H 0.15 -2.05 6.12 -52.49 -0.32 -2.37 16 39 H 0.16 -2.00 8.06 -52.48 -0.42 -2.42 16 40 H 0.17 -1.84 8.06 -52.49 -0.42 -2.27 16 41 H 0.18 -0.80 7.79 -52.49 -0.41 -1.21 16 42 H 0.34 1.11 8.91 45.56 0.41 1.52 16 43 H 0.34 0.96 8.91 45.56 0.41 1.36 16 LS Contribution 332.41 15.07 5.01 5.01 Total: 0.00 -26.78 332.41 -6.92 -33.70 By element: Atomic # 1 Polarization: -17.32 SS G_CDS: -6.42 Total: -23.74 kcal Atomic # 6 Polarization: 8.68 SS G_CDS: -2.54 Total: 6.14 kcal Atomic # 7 Polarization: 3.70 SS G_CDS: -0.11 Total: 3.59 kcal Atomic # 8 Polarization: -21.84 SS G_CDS: -2.85 Total: -24.69 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -26.78 -6.92 -33.70 kcal The number of atoms in the molecule is 43 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. REAL300018353251.mol2 44 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 88.618 kcal (2) G-P(sol) polarization free energy of solvation -26.783 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.835 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.916 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.699 kcal (6) G-S(sol) free energy of system = (1) + (5) 54.919 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds