Wall clock time and date at job start Fri Jan 17 2020 00:18:57 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 1.21922 * 119.99976 * 2 1 4 4 C 1.50703 * 119.99928 * 179.97438 * 2 1 3 5 5 O 1.42902 * 109.47166 * 0.02562 * 4 2 1 6 6 C 1.42898 * 113.99914 * 180.02562 * 5 4 2 7 7 C 1.53006 * 109.46742 * 209.99609 * 6 5 4 8 8 C 1.52991 * 109.46914 * 299.99573 * 7 6 5 9 9 C 1.52998 * 109.47229 * 299.99981 * 8 7 6 10 10 N 1.46903 * 109.46870 * 180.02562 * 9 8 7 11 11 H 1.00900 * 109.47306 * 55.00343 * 10 9 8 12 12 H 1.00895 * 109.47516 * 294.99700 * 10 9 8 13 13 C 1.46905 * 109.47105 * 175.00002 * 10 9 8 14 14 C 1.50704 * 109.47272 * 179.97438 * 13 10 9 15 15 C 1.38341 * 119.93722 * 269.72526 * 14 13 10 16 16 C 1.38397 * 120.24573 * 180.27392 * 15 14 13 17 17 C 1.37956 * 120.11656 * 0.02562 * 16 15 14 18 18 C 1.39405 * 119.87924 * 359.97438 * 17 16 15 19 Xx 1.56998 * 120.11985 * 179.97438 * 18 17 16 20 19 O 1.42006 * 119.99977 * 180.02562 * 19 18 17 21 20 O 1.41995 * 120.00218 * 0.02562 * 19 18 17 22 21 C 1.37995 * 119.93826 * 90.00119 * 14 13 10 23 22 C 1.52995 * 109.47103 * 60.00667 * 9 8 7 24 23 C 1.52998 * 109.47622 * 89.99493 * 6 5 4 25 24 H 1.09003 * 109.47307 * 239.99891 * 4 2 1 26 25 H 1.08997 * 109.46875 * 119.99895 * 4 2 1 27 26 H 1.09006 * 109.47088 * 329.99141 * 6 5 4 28 27 H 1.08998 * 109.46805 * 179.97438 * 7 6 5 29 28 H 1.09004 * 109.46948 * 59.99686 * 7 6 5 30 29 H 1.09009 * 109.46975 * 180.02562 * 8 7 6 31 30 H 1.09004 * 109.47560 * 60.00640 * 8 7 6 32 31 H 1.08997 * 109.47223 * 299.99899 * 9 8 7 33 32 H 1.09001 * 109.47135 * 60.00064 * 13 10 9 34 33 H 1.08998 * 109.46838 * 300.00245 * 13 10 9 35 34 H 1.08008 * 119.88202 * 0.25249 * 15 14 13 36 35 H 1.08001 * 119.94080 * 179.97438 * 16 15 14 37 36 H 1.07996 * 120.05550 * 180.02562 * 17 16 15 38 37 H 0.96697 * 114.00017 * 179.97438 * 20 19 18 39 38 H 0.96696 * 114.00238 * 180.02562 * 21 19 18 40 39 H 1.08000 * 120.05768 * 359.70313 * 22 14 13 41 40 H 1.08997 * 109.47709 * 59.99529 * 23 9 8 42 41 H 1.09001 * 109.46886 * 180.02562 * 23 9 8 43 42 H 1.09003 * 109.46916 * 179.97438 * 24 6 5 44 43 H 1.08996 * 109.46870 * 299.99995 * 24 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.6586 -3.6814 0.0016 7 6 0.7505 -4.6794 -0.7198 8 6 -0.5969 -4.7558 0.0007 9 6 -0.3785 -5.2156 1.4435 10 7 -1.6725 -5.2895 2.1351 11 1 -2.2989 -5.8844 1.6138 12 1 -2.0688 -4.3645 2.2068 13 6 -1.4772 -5.8443 3.4812 14 6 -2.8046 -5.9196 4.1909 15 6 -3.2421 -4.8505 4.9521 16 6 -4.4574 -4.9149 5.6111 17 6 -5.2391 -6.0474 5.5125 18 6 -4.8031 -7.1277 4.7468 19 8 -5.2410 -9.5186 3.8510 20 8 -6.9349 -8.4887 5.3067 21 6 -3.5786 -7.0571 4.0850 22 6 0.5294 -4.2175 2.1648 23 6 1.8771 -4.1411 1.4444 24 1 2.5994 -1.3625 0.8906 25 1 2.5993 -1.3632 -0.8894 26 1 2.6187 -3.6269 -0.5117 27 1 1.2195 -5.6634 -0.7193 28 1 0.5949 -4.3519 -1.7477 29 1 -1.2438 -5.4672 -0.5130 30 1 -1.0658 -3.7718 -0.0001 31 1 0.0902 -6.1996 1.4443 32 1 -0.8005 -5.2017 4.0444 33 1 -1.0490 -6.8437 3.4037 34 1 -2.6329 -3.9622 5.0326 35 1 -4.7940 -4.0776 6.2043 36 1 -6.1874 -6.0965 6.0268 37 1 -5.8524 -10.2677 3.8403 38 1 -7.4071 -9.3224 5.1763 39 1 -3.2362 -7.8910 3.4902 40 1 0.0607 -3.2335 2.1641 41 1 0.6854 -4.5453 3.1926 42 1 2.3455 -5.1254 1.4451 43 1 2.5240 -3.4301 1.9582 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 REAL300018491459.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:18:57 Heat of formation + Delta-G solvation = 51.906000 kcal Electronic energy + Delta-G solvation = -25936.819040 eV Core-core repulsion = 21914.532731 eV Total energy + Delta-G solvation = -4022.286309 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 = 1.14 seconds Orbital eigenvalues (eV) -43.60187 -41.54036 -39.68362 -37.95513 -36.28622 -34.39770 -33.56393 -33.20254 -33.08810 -32.93272 -32.70158 -30.81260 -28.69058 -27.38219 -24.99558 -24.92463 -24.38030 -23.56110 -21.86324 -20.48713 -19.51020 -19.23749 -19.00883 -18.60345 -17.83424 -17.15856 -16.92352 -16.86091 -16.44526 -16.07782 -15.98747 -15.45506 -15.38304 -15.34089 -15.26527 -14.95928 -14.71322 -14.53357 -14.44408 -14.20261 -13.95721 -13.75431 -13.65956 -13.23990 -13.09080 -12.64050 -12.32183 -11.96997 -11.78116 -11.70069 -11.61592 -11.58437 -11.54814 -10.39856 -10.08439 -8.67337 -8.54032 -8.13184 -6.72467 -3.61741 -1.68969 -1.37095 -0.34957 0.99165 1.22140 1.50889 1.64204 2.01147 2.09095 2.22793 2.41505 2.53679 2.59411 2.69207 2.72136 2.78605 2.89299 3.04079 3.05982 3.37105 3.38796 3.44838 3.49929 3.60186 3.62997 3.81200 3.84160 3.89248 3.94802 4.08798 4.15623 4.21113 4.37179 4.48151 4.56725 4.60890 4.72581 4.89062 5.14426 5.61431 5.67090 6.02711 6.21683 6.71382 9.50536 9.89330 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.497 3.503 3 O -0.686 6.686 4 C -0.004 4.004 5 O -0.351 6.351 6 C 0.064 3.936 7 C -0.106 4.106 8 C -0.138 4.138 9 C 0.029 3.971 10 N -0.509 5.509 11 H 0.427 0.573 12 H 0.432 0.568 13 C 0.045 3.955 14 C -0.123 4.123 15 C -0.083 4.083 16 C -0.068 4.068 17 C -0.079 4.079 18 C 0.301 3.699 19 O -0.656 6.656 20 O -0.631 6.631 21 C -0.090 4.090 22 C -0.137 4.137 23 C -0.135 4.135 24 H 0.045 0.955 25 H 0.048 0.952 26 H 0.067 0.933 27 H 0.078 0.922 28 H 0.090 0.910 29 H 0.082 0.918 30 H 0.105 0.895 31 H 0.136 0.864 32 H 0.154 0.846 33 H 0.146 0.854 34 H 0.166 0.834 35 H 0.177 0.823 36 H 0.179 0.821 37 H 0.344 0.656 38 H 0.346 0.654 39 H 0.176 0.824 40 H 0.103 0.897 41 H 0.080 0.920 42 H 0.075 0.925 43 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.329 -22.060 11.024 25.460 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 -0.596 6.596 2 C 0.331 3.669 3 O -0.603 6.603 4 C -0.082 4.082 5 O -0.269 6.269 6 C 0.005 3.995 7 C -0.144 4.144 8 C -0.176 4.176 9 C -0.072 4.072 10 N 0.001 4.999 11 H 0.259 0.741 12 H 0.265 0.735 13 C -0.077 4.077 14 C -0.124 4.124 15 C -0.101 4.101 16 C -0.086 4.086 17 C -0.097 4.097 18 C 0.288 3.712 19 O -0.485 6.485 20 O -0.460 6.460 21 C -0.108 4.108 22 C -0.175 4.175 23 C -0.174 4.174 24 H 0.063 0.937 25 H 0.066 0.934 26 H 0.085 0.915 27 H 0.097 0.903 28 H 0.108 0.892 29 H 0.101 0.899 30 H 0.124 0.876 31 H 0.154 0.846 32 H 0.172 0.828 33 H 0.164 0.836 34 H 0.183 0.817 35 H 0.194 0.806 36 H 0.196 0.804 37 H 0.180 0.820 38 H 0.182 0.818 39 H 0.193 0.807 40 H 0.122 0.878 41 H 0.098 0.902 42 H 0.094 0.906 43 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -5.627 -20.577 11.245 24.115 hybrid contribution -1.018 -2.232 -0.201 2.462 sum -6.646 -22.809 11.044 26.199 Atomic orbital electron populations 1.90614 1.17574 1.90127 1.61282 1.18005 0.86630 0.85207 0.77040 1.90751 1.74158 1.32515 1.62849 1.24153 0.94142 0.90932 0.99003 1.88079 1.32776 1.11495 1.94587 1.22155 0.96881 0.86741 0.93706 1.21539 0.93167 0.98959 1.00783 1.22031 1.01313 1.04587 0.89671 1.23712 0.81203 1.05989 0.96333 1.44656 1.18899 1.20788 1.15597 0.74064 0.73453 1.22572 0.96697 1.06802 0.81584 1.19322 0.95424 0.93279 1.04385 1.21790 0.96363 0.98523 0.93422 1.21480 0.92550 0.95538 0.98983 1.22021 1.03596 0.87711 0.96385 1.28608 0.80468 0.63074 0.99090 1.93400 1.42858 1.36732 1.75500 1.93441 1.42077 1.35936 1.74586 1.21404 0.90455 0.98929 1.00048 1.22053 0.97270 0.99656 0.98514 1.21981 0.95189 1.02717 0.97473 0.93691 0.93377 0.91467 0.90327 0.89180 0.89933 0.87643 0.84586 0.82835 0.83556 0.81651 0.80574 0.80357 0.81983 0.81761 0.80705 0.87820 0.90191 0.90610 0.89721 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.68 -15.35 17.40 -26.63 -0.46 -15.81 16 2 C 0.50 10.14 8.13 36.01 0.29 10.44 16 3 O -0.69 -17.11 18.00 -20.23 -0.36 -17.48 16 4 C 0.00 -0.04 6.31 36.01 0.23 0.19 16 5 O -0.35 -1.90 8.17 -55.08 -0.45 -2.35 16 6 C 0.06 -0.12 2.92 -26.73 -0.08 -0.20 16 7 C -0.11 0.66 5.66 -26.73 -0.15 0.51 16 8 C -0.14 1.51 5.27 -26.74 -0.14 1.37 16 9 C 0.03 -0.47 2.28 -67.72 -0.15 -0.62 16 10 N -0.51 10.54 1.57 -107.99 -0.17 10.37 16 11 H 0.43 -9.79 8.60 -39.29 -0.34 -10.13 16 12 H 0.43 -9.13 8.59 -39.29 -0.34 -9.46 16 13 C 0.05 -0.92 5.22 -4.97 -0.03 -0.95 16 14 C -0.12 2.06 5.35 -104.67 -0.56 1.50 16 15 C -0.08 1.30 9.69 -39.48 -0.38 0.91 16 16 C -0.07 0.89 10.03 -39.63 -0.40 0.49 16 17 C -0.08 0.76 9.75 -39.25 -0.38 0.38 16 18 C 0.30 -2.29 9.80 -38.73 -0.38 -2.67 16 19 O -0.66 -0.57 17.25 -57.73 -1.00 -1.57 16 20 O -0.63 -1.15 17.25 -57.73 -1.00 -2.15 16 21 C -0.09 1.14 9.40 -39.25 -0.37 0.77 16 22 C -0.14 1.56 4.84 -26.73 -0.13 1.43 16 23 C -0.14 0.84 5.63 -26.73 -0.15 0.69 16 24 H 0.04 0.41 7.87 -51.93 -0.41 0.00 16 25 H 0.05 0.51 8.08 -51.93 -0.42 0.09 16 26 H 0.07 -0.04 7.79 -51.93 -0.40 -0.44 16 27 H 0.08 -0.68 8.14 -51.93 -0.42 -1.10 16 28 H 0.09 -0.32 8.14 -51.93 -0.42 -0.74 16 29 H 0.08 -1.10 8.14 -51.92 -0.42 -1.52 16 30 H 0.11 -0.80 7.68 -51.93 -0.40 -1.20 16 31 H 0.14 -2.47 8.09 -51.93 -0.42 -2.89 16 32 H 0.15 -3.22 6.23 -51.93 -0.32 -3.55 16 33 H 0.15 -3.17 8.05 -51.93 -0.42 -3.59 16 34 H 0.17 -2.95 8.06 -52.48 -0.42 -3.37 16 35 H 0.18 -2.55 8.06 -52.49 -0.42 -2.97 16 36 H 0.18 -1.50 7.77 -52.49 -0.41 -1.91 16 37 H 0.34 -0.27 8.90 45.56 0.41 0.14 16 38 H 0.35 -0.13 8.90 45.56 0.41 0.28 16 39 H 0.18 -2.32 7.77 -52.49 -0.41 -2.72 16 40 H 0.10 -0.84 7.68 -51.93 -0.40 -1.24 16 41 H 0.08 -1.16 6.41 -51.93 -0.33 -1.50 16 42 H 0.08 -0.65 8.14 -51.93 -0.42 -1.08 16 43 H 0.08 -0.29 7.87 -51.93 -0.41 -0.70 16 LS Contribution 354.89 15.07 5.35 5.35 Total: 0.00 -51.00 354.89 -8.02 -59.02 By element: Atomic # 1 Polarization: -42.47 SS G_CDS: -7.15 Total: -49.62 kcal Atomic # 6 Polarization: 17.02 SS G_CDS: -2.78 Total: 14.24 kcal Atomic # 7 Polarization: 10.54 SS G_CDS: -0.17 Total: 10.37 kcal Atomic # 8 Polarization: -36.08 SS G_CDS: -3.27 Total: -39.35 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -51.00 -8.02 -59.02 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. REAL300018491459.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 110.928 kcal (2) G-P(sol) polarization free energy of solvation -50.999 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 59.929 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.023 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -59.022 kcal (6) G-S(sol) free energy of system = (1) + (5) 51.906 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.14 seconds