Wall clock time and date at job start Thu Jan 16 2020 23:39:59 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 1.21924 * 1 3 3 O 1.21917 * 120.00059 * 2 1 4 4 C 1.50701 * 120.00068 * 179.97438 * 2 1 3 5 5 O 1.42903 * 109.46878 * 0.02562 * 4 2 1 6 6 C 1.35904 * 116.99628 * 179.97438 * 5 4 2 7 7 C 1.38769 * 120.01777 * 359.72721 * 6 5 4 8 8 C 1.38217 * 120.09042 * 179.76755 * 7 6 5 9 9 C 1.38121 * 120.12905 * 0.50710 * 8 7 6 10 10 C 1.38972 * 120.03267 * 359.74558 * 9 8 7 11 11 N 1.39665 * 120.04603 * 180.02562 * 10 9 8 12 12 C 1.46497 * 119.99971 * 359.97438 * 11 10 9 13 13 C 1.50704 * 109.47342 * 179.97438 * 12 11 10 14 14 C 1.38346 * 119.93783 * 269.72398 * 13 12 11 15 15 C 1.38394 * 120.24274 * 179.76494 * 14 13 12 16 16 C 1.37954 * 120.12099 * 0.50678 * 15 14 13 17 17 C 1.39407 * 119.87559 * 359.74920 * 16 15 14 18 Xx 1.57004 * 120.11842 * 179.97438 * 17 16 15 19 18 O 1.42000 * 120.00103 * 180.02562 * 18 17 16 20 19 O 1.42000 * 120.00096 * 0.02562 * 18 17 16 21 20 C 1.37993 * 119.93660 * 89.99848 * 13 12 11 22 21 C 1.38613 * 120.01391 * 179.97438 * 6 5 4 23 22 H 1.09002 * 109.47060 * 120.00212 * 4 2 1 24 23 H 1.09001 * 109.47380 * 240.00299 * 4 2 1 25 24 H 1.07996 * 119.95651 * 359.97438 * 7 6 5 26 25 H 1.08001 * 119.93740 * 180.25140 * 8 7 6 27 26 H 1.07993 * 119.98152 * 179.76785 * 9 8 7 28 27 H 0.97000 * 120.00064 * 179.97438 * 11 10 9 29 28 H 1.08999 * 109.47063 * 300.00008 * 12 11 10 30 29 H 1.09000 * 109.47407 * 59.99386 * 12 11 10 31 30 H 1.08005 * 119.87545 * 359.97438 * 14 13 12 32 31 H 1.08004 * 119.93317 * 180.23592 * 15 14 13 33 32 H 1.07999 * 120.05837 * 179.76613 * 16 15 14 34 33 H 0.96699 * 113.99849 * 180.02562 * 19 18 17 35 34 H 0.96698 * 113.99949 * 179.97438 * 20 18 17 36 35 H 1.08002 * 120.06976 * 359.95445 * 21 13 12 37 36 H 1.07997 * 120.06907 * 0.02562 * 22 6 5 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 1.0558 0.0000 4 6 1.9728 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.5636 -3.6471 0.0004 7 6 2.9393 -3.8293 -0.0053 8 6 3.4692 -5.1058 -0.0005 9 6 2.6318 -6.2042 -0.0006 10 6 1.2533 -6.0278 -0.0002 11 7 0.4062 -7.1383 0.0002 12 6 0.9707 -8.4901 -0.0004 13 6 -0.1468 -9.5012 0.0008 14 6 -0.6537 -9.9686 1.2002 15 6 -1.6832 -10.8935 1.2088 16 6 -2.2026 -11.3622 0.0198 17 6 -1.6920 -10.8985 -1.1917 18 8 -1.7563 -10.9550 -3.7809 19 8 -3.3313 -12.3815 -2.5425 20 6 -0.6588 -9.9632 -1.1944 21 6 0.7195 -4.7466 0.0008 22 1 2.5995 -1.3632 -0.8894 23 1 2.5994 -1.3625 0.8906 24 1 3.5967 -2.9725 -0.0100 25 1 4.5403 -5.2447 -0.0008 26 1 3.0484 -7.2005 -0.0007 27 1 -0.5558 -7.0144 0.0008 28 1 1.5843 -8.6273 -0.8908 29 1 1.5855 -8.6275 0.8891 30 1 -0.2467 -9.6079 2.1334 31 1 -2.0776 -11.2522 2.1480 32 1 -3.0034 -12.0868 0.0276 33 1 -2.1805 -11.3380 -4.5609 34 1 -3.6260 -12.6472 -3.4243 35 1 -0.2599 -9.6004 -2.1302 36 1 -0.3513 -4.6067 0.0008 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 REAL300018258159.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 23:39:59 Heat of formation + Delta-G solvation = 5.146730 kcal Electronic energy + Delta-G solvation = -22840.759067 eV Core-core repulsion = 18912.035299 eV Total energy + Delta-G solvation = -3928.723768 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 = 2.89 seconds Orbital eigenvalues (eV) -40.61997 -39.65898 -37.90042 -36.64932 -35.31299 -32.65736 -32.31435 -32.29547 -31.71525 -31.64436 -30.31771 -28.67081 -27.09389 -25.99714 -23.43044 -22.70831 -21.94700 -20.91311 -18.25001 -17.88922 -17.65815 -16.53207 -16.42454 -15.76143 -15.56897 -15.22374 -15.17229 -14.83799 -14.78118 -14.25952 -14.14852 -13.99378 -13.79317 -13.37486 -13.32985 -13.26960 -12.98483 -12.94146 -12.23377 -12.04017 -11.95548 -11.39895 -10.55105 -10.48038 -10.44960 -10.34761 -10.23807 -10.15029 -9.85513 -9.19472 -7.91076 -7.77112 -7.63605 -7.40760 -7.23984 -5.54870 -2.33823 -0.09578 0.00846 1.71501 1.86356 2.34419 3.20155 3.44412 3.60456 3.83024 3.99822 4.03862 4.11881 4.12316 4.39502 4.74308 4.82118 4.99626 5.07382 5.14281 5.21126 5.29526 5.31257 5.36676 5.47731 5.55400 5.55918 5.79204 6.04513 6.10573 6.36246 6.48765 6.54363 6.63192 6.72410 6.89348 7.22513 7.30163 7.40752 7.52423 8.14823 10.37061 10.79875 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.022060 B = 0.002765 C = 0.002670 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1268.936803 B =10124.162708 C =10485.991073 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.501 3.499 3 O -0.688 6.688 4 C -0.006 4.006 5 O -0.281 6.281 6 C 0.183 3.817 7 C -0.264 4.264 8 C -0.037 4.037 9 C -0.246 4.246 10 C 0.244 3.756 11 N -0.749 5.749 12 C 0.172 3.828 13 C -0.060 4.060 14 C -0.090 4.090 15 C -0.075 4.075 16 C -0.103 4.103 17 C 0.319 3.681 18 O -0.663 6.663 19 O -0.678 6.678 20 C -0.093 4.093 21 C -0.231 4.231 22 H 0.060 0.940 23 H 0.060 0.940 24 H 0.125 0.875 25 H 0.119 0.881 26 H 0.116 0.884 27 H 0.402 0.598 28 H 0.079 0.921 29 H 0.085 0.915 30 H 0.160 0.840 31 H 0.170 0.830 32 H 0.173 0.827 33 H 0.335 0.665 34 H 0.333 0.667 35 H 0.175 0.825 36 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.091 -30.167 5.127 30.619 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 -0.585 6.585 2 C 0.334 3.666 3 O -0.605 6.605 4 C -0.083 4.083 5 O -0.192 6.192 6 C 0.134 3.866 7 C -0.285 4.285 8 C -0.056 4.056 9 C -0.268 4.268 10 C 0.143 3.857 11 N -0.382 5.382 12 C 0.048 3.952 13 C -0.061 4.061 14 C -0.108 4.108 15 C -0.093 4.093 16 C -0.121 4.121 17 C 0.308 3.692 18 O -0.492 6.492 19 O -0.507 6.507 20 C -0.111 4.111 21 C -0.254 4.254 22 H 0.078 0.922 23 H 0.078 0.922 24 H 0.143 0.857 25 H 0.137 0.863 26 H 0.134 0.866 27 H 0.237 0.763 28 H 0.097 0.903 29 H 0.103 0.897 30 H 0.178 0.822 31 H 0.187 0.813 32 H 0.190 0.810 33 H 0.170 0.830 34 H 0.168 0.832 35 H 0.192 0.808 36 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges 1.349 -29.374 6.403 30.094 hybrid contribution -0.720 -1.113 -2.104 2.487 sum 0.629 -30.487 4.299 30.795 Atomic orbital electron populations 1.90663 1.17478 1.89935 1.60440 1.17923 0.86683 0.84906 0.77091 1.90705 1.74191 1.31969 1.63666 1.24507 0.94352 0.89247 1.00209 1.86351 1.36002 1.10979 1.85900 1.19086 0.91467 0.86100 0.89964 1.21185 0.94277 0.98434 1.14570 1.20605 0.98884 0.91510 0.94561 1.20342 0.91154 0.98754 1.16542 1.17257 0.89729 0.85744 0.93013 1.44436 1.07813 1.01691 1.84308 1.20197 0.91710 0.79732 1.03590 1.19951 0.98521 0.98663 0.88931 1.21748 0.95016 0.94996 0.99045 1.21321 0.96073 0.96779 0.95086 1.21781 1.02546 1.02088 0.85671 1.28568 0.91617 0.94129 0.54869 1.93492 1.61005 1.68058 1.26648 1.93484 1.63068 1.69634 1.24547 1.21639 0.93959 0.94609 1.00906 1.19672 0.99772 0.88835 1.17168 0.92157 0.92152 0.85715 0.86290 0.86632 0.76318 0.90289 0.89713 0.82216 0.81314 0.80968 0.82968 0.83200 0.80802 0.85516 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -24.74 17.40 -26.63 -0.46 -25.20 16 2 C 0.50 16.88 8.13 36.01 0.29 17.17 16 3 O -0.69 -24.85 18.00 -20.22 -0.36 -25.22 16 4 C -0.01 -0.15 5.30 36.01 0.19 0.04 16 5 O -0.28 -7.09 9.67 -39.29 -0.38 -7.47 16 6 C 0.18 3.64 6.68 -39.25 -0.26 3.38 16 7 C -0.26 -4.55 9.04 -39.39 -0.36 -4.91 16 8 C -0.04 -0.50 10.03 -39.63 -0.40 -0.90 16 9 C -0.25 -2.96 9.31 -39.35 -0.37 -3.33 16 10 C 0.24 3.12 6.65 -83.81 -0.56 2.56 16 11 N -0.75 -6.49 5.72 -59.82 -0.34 -6.83 16 12 C 0.17 0.91 5.03 -5.19 -0.03 0.88 16 13 C -0.06 -0.25 5.24 -104.67 -0.55 -0.80 16 14 C -0.09 -0.20 9.70 -39.48 -0.38 -0.58 16 15 C -0.07 -0.14 10.03 -39.63 -0.40 -0.53 16 16 C -0.10 -0.51 9.75 -39.25 -0.38 -0.89 16 17 C 0.32 2.68 9.80 -38.72 -0.38 2.30 16 18 O -0.66 -10.40 17.25 -57.73 -1.00 -11.39 16 19 O -0.68 -10.25 17.25 -57.73 -1.00 -11.25 16 20 C -0.09 -0.61 9.40 -39.25 -0.37 -0.98 16 21 C -0.23 -3.86 9.83 -39.24 -0.39 -4.25 16 22 H 0.06 1.44 7.65 -51.93 -0.40 1.04 16 23 H 0.06 1.43 7.67 -51.93 -0.40 1.03 16 24 H 0.12 2.14 6.29 -52.49 -0.33 1.81 16 25 H 0.12 1.28 8.06 -52.49 -0.42 0.86 16 26 H 0.12 1.04 6.73 -52.49 -0.35 0.68 16 27 H 0.40 3.23 8.47 -40.82 -0.35 2.88 16 28 H 0.08 0.42 7.89 -51.93 -0.41 0.01 16 29 H 0.08 0.33 7.89 -51.93 -0.41 -0.08 16 30 H 0.16 0.04 8.06 -52.48 -0.42 -0.39 16 31 H 0.17 -0.21 8.06 -52.48 -0.42 -0.63 16 32 H 0.17 0.84 7.77 -52.49 -0.41 0.43 16 33 H 0.34 4.32 8.90 45.56 0.41 4.73 16 34 H 0.33 4.17 8.90 45.56 0.41 4.58 16 35 H 0.17 1.32 7.77 -52.49 -0.41 0.92 16 36 H 0.13 2.07 8.06 -52.49 -0.42 1.65 16 LS Contribution 327.38 15.07 4.93 4.93 Total: -1.00 -46.47 327.38 -7.28 -53.75 By element: Atomic # 1 Polarization: 23.86 SS G_CDS: -4.34 Total: 19.52 kcal Atomic # 6 Polarization: 13.49 SS G_CDS: -4.33 Total: 9.16 kcal Atomic # 7 Polarization: -6.49 SS G_CDS: -0.34 Total: -6.83 kcal Atomic # 8 Polarization: -77.33 SS G_CDS: -3.20 Total: -80.53 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -46.47 -7.28 -53.75 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. REAL300018258159.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 58.895 kcal (2) G-P(sol) polarization free energy of solvation -46.472 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.422 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.276 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.748 kcal (6) G-S(sol) free energy of system = (1) + (5) 5.147 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.90 seconds