Wall clock time and date at job start Thu Jan 16 2020 23:31:57 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 1.22329 * 1 3 3 O 1.22331 * 119.99913 * 2 1 4 4 C 1.47315 * 120.00094 * 179.97438 * 2 1 3 5 5 N 1.31992 * 126.45770 * 0.02744 * 4 2 1 6 6 N 1.28482 * 110.08980 * 179.97438 * 5 4 2 7 7 C 1.40097 * 124.94536 * 179.97438 * 6 5 4 8 8 C 1.38847 * 120.06948 * 180.02562 * 7 6 5 9 9 C 1.38133 * 119.92981 * 179.97438 * 8 7 6 10 10 C 1.38255 * 120.07102 * 359.74244 * 9 8 7 11 11 C 1.38310 * 120.13941 * 0.51210 * 10 9 8 12 12 C 1.50702 * 119.96742 * 179.76507 * 11 10 9 13 13 N 1.46890 * 109.46882 * 269.72417 * 12 11 10 14 14 H 1.00900 * 109.47480 * 60.00129 * 13 12 11 15 15 H 1.00903 * 109.47862 * 299.99879 * 13 12 11 16 16 C 1.46906 * 109.47112 * 179.97438 * 13 12 11 17 17 C 1.50697 * 109.47418 * 180.02562 * 16 13 12 18 18 C 1.37951 * 120.06162 * 259.99892 * 17 16 13 19 19 C 1.38392 * 120.12089 * 180.02562 * 18 17 16 20 20 C 1.38343 * 120.24534 * 359.97438 * 19 18 17 21 21 C 1.37999 * 120.12369 * 359.97438 * 20 19 18 22 22 C 1.39364 * 119.87237 * 0.30653 * 21 20 19 23 Xx 1.57007 * 120.11986 * 179.71825 * 22 21 20 24 23 O 1.42000 * 119.99633 * 359.97438 * 23 22 21 25 24 O 1.41998 * 119.99872 * 179.97438 * 23 22 21 26 25 C 1.38094 * 120.06835 * 359.48893 * 11 10 9 27 26 C 1.35908 * 110.10539 * 0.26235 * 6 5 4 28 27 C 1.35288 * 107.16150 * 359.57373 * 27 6 5 29 28 H 1.07998 * 120.02719 * 359.97438 * 8 7 6 30 29 H 1.08003 * 119.96019 * 179.97438 * 9 8 7 31 30 H 1.07996 * 119.93285 * 180.26297 * 10 9 8 32 31 H 1.09002 * 109.46956 * 149.72187 * 12 11 10 33 32 H 1.09003 * 109.46804 * 29.72666 * 12 11 10 34 33 H 1.09002 * 109.46804 * 59.99722 * 16 13 12 35 34 H 1.09003 * 109.46725 * 300.00342 * 16 13 12 36 35 H 1.08005 * 119.94143 * 0.04463 * 18 17 16 37 36 H 1.07998 * 119.87706 * 180.02562 * 19 18 17 38 37 H 1.07999 * 119.93927 * 180.02562 * 20 19 18 39 38 H 1.08002 * 120.06049 * 180.02562 * 21 20 19 40 39 H 0.96705 * 113.99766 * 180.02562 * 24 23 22 41 40 H 0.96703 * 113.99809 * 179.97438 * 25 23 22 42 41 H 1.07996 * 120.03737 * 180.27109 * 26 11 10 43 42 H 1.07996 * 126.41637 * 179.70635 * 27 6 5 44 43 H 1.08002 * 127.21905 * 180.14035 * 28 27 6 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 1.2233 0.0000 0.0000 3 8 1.8349 1.0594 0.0000 4 6 1.9599 -1.2758 0.0006 5 7 1.4327 -2.4858 0.0006 6 7 2.3627 -3.3724 0.0006 7 6 2.1511 -4.7573 0.0012 8 6 3.2339 -5.6265 0.0017 9 6 3.0219 -6.9914 0.0028 10 6 1.7333 -7.4924 0.0087 11 6 0.6526 -6.6293 0.0029 12 6 -0.7503 -7.1796 0.0041 13 7 -1.2068 -7.3594 -1.3805 14 1 -0.5932 -8.0039 -1.8560 15 1 -1.1949 -6.4700 -1.8569 16 6 -2.5742 -7.8965 -1.3794 17 6 -3.0424 -8.0815 -2.7998 18 6 -3.8689 -7.1434 -3.3827 19 6 -4.3000 -7.3124 -4.6869 20 6 -3.9048 -8.4215 -5.4132 21 6 -3.0774 -9.3657 -4.8404 22 6 -2.6450 -9.2036 -3.5255 23 8 -1.3018 -11.4171 -3.6090 24 8 -1.2694 -10.1095 -1.5261 25 6 0.8578 -5.2637 0.0018 26 6 3.5814 -2.7710 0.0065 27 6 3.3674 -1.4352 0.0006 28 1 4.2406 -5.2356 0.0013 29 1 3.8638 -7.6680 0.0028 30 1 1.5702 -8.5600 0.0139 31 1 -1.4133 -6.4834 0.5178 32 1 -0.7632 -8.1405 0.5187 33 1 -3.2374 -7.2006 -0.8655 34 1 -2.5867 -8.8574 -0.8649 35 1 -4.1798 -6.2752 -2.8205 36 1 -4.9466 -6.5753 -5.1395 37 1 -4.2439 -8.5482 -6.4308 38 1 -2.7692 -10.2310 -5.4085 39 1 -0.7273 -12.0214 -3.1192 40 1 -0.6976 -10.8214 -1.2075 41 1 0.0136 -4.5902 0.0017 42 1 4.5409 -3.2667 0.0123 43 1 4.1133 -0.6541 0.0006 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300018088300.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 23:31:57 Heat of formation + Delta-G solvation = 230.550654 kcal Electronic energy + Delta-G solvation = -30063.488182 eV Core-core repulsion = 25622.959633 eV Total energy + Delta-G solvation = -4440.528549 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 340.148 amu Computer time = 2.06 seconds Orbital eigenvalues (eV) -43.28701 -42.97332 -41.49612 -40.11826 -37.61000 -35.45638 -34.24132 -34.02883 -33.39523 -33.32547 -33.14012 -33.00410 -31.02432 -30.31951 -29.02051 -27.71987 -25.15136 -25.06343 -24.26712 -23.67706 -22.57642 -21.33008 -21.18862 -19.85328 -19.20484 -18.86161 -18.58468 -18.07329 -17.88993 -17.55916 -17.11553 -16.77579 -16.58752 -16.51969 -16.04957 -15.88255 -15.85175 -15.49111 -15.22266 -15.00171 -14.83834 -14.53694 -14.42801 -14.26541 -14.22103 -13.89092 -13.82385 -13.52325 -13.25229 -13.19061 -12.73825 -12.27585 -11.92568 -11.86707 -11.75762 -11.01660 -10.99986 -10.81580 -10.70237 -9.54074 -8.90242 -8.56105 -8.41071 -8.35522 -7.21190 -4.06939 -1.84863 -1.49978 -0.82482 -0.40369 0.05608 0.90509 1.24396 1.43383 1.66518 1.68981 1.80457 1.98315 2.11679 2.25826 2.28432 2.36737 2.51395 2.57787 2.62269 2.66369 2.78403 2.96087 3.15870 3.23122 3.27370 3.34205 3.45530 3.54353 3.59323 3.70623 3.76167 3.85162 3.92586 3.99665 4.21048 4.30572 4.52892 4.57295 4.80186 5.01450 5.04354 5.18121 5.24428 5.47832 5.57787 5.72372 5.90805 6.36160 6.47682 7.71691 9.53280 10.00508 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.671 6.671 2 C 0.557 3.443 3 O -0.668 6.668 4 C 0.026 3.974 5 N -0.279 5.279 6 N -0.279 5.279 7 C 0.181 3.819 8 C -0.115 4.115 9 C -0.087 4.087 10 C -0.112 4.112 11 C -0.139 4.139 12 C 0.054 3.946 13 N -0.500 5.500 14 H 0.434 0.566 15 H 0.422 0.578 16 C 0.045 3.955 17 C -0.140 4.140 18 C -0.055 4.055 19 C -0.102 4.102 20 C -0.042 4.042 21 C -0.110 4.110 22 C 0.320 3.680 23 O -0.584 6.584 24 O -0.741 6.741 25 C -0.102 4.102 26 C -0.044 4.044 27 C -0.176 4.176 28 H 0.142 0.858 29 H 0.142 0.858 30 H 0.135 0.865 31 H 0.139 0.861 32 H 0.141 0.859 33 H 0.144 0.856 34 H 0.172 0.828 35 H 0.179 0.821 36 H 0.170 0.830 37 H 0.177 0.823 38 H 0.182 0.818 39 H 0.354 0.646 40 H 0.342 0.658 41 H 0.150 0.850 42 H 0.175 0.825 43 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.163 -33.529 -10.485 37.176 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 -0.584 6.584 2 C 0.388 3.612 3 O -0.580 6.580 4 C -0.140 4.140 5 N -0.108 5.108 6 N -0.060 5.060 7 C 0.087 3.913 8 C -0.136 4.136 9 C -0.106 4.106 10 C -0.131 4.131 11 C -0.141 4.141 12 C -0.067 4.067 13 N 0.007 4.993 14 H 0.270 0.730 15 H 0.253 0.747 16 C -0.077 4.077 17 C -0.141 4.141 18 C -0.073 4.073 19 C -0.119 4.119 20 C -0.060 4.060 21 C -0.128 4.128 22 C 0.308 3.692 23 O -0.414 6.414 24 O -0.573 6.573 25 C -0.122 4.122 26 C -0.181 4.181 27 C -0.202 4.202 28 H 0.159 0.841 29 H 0.160 0.840 30 H 0.153 0.847 31 H 0.157 0.843 32 H 0.159 0.841 33 H 0.162 0.838 34 H 0.189 0.811 35 H 0.197 0.803 36 H 0.188 0.812 37 H 0.194 0.806 38 H 0.199 0.801 39 H 0.192 0.808 40 H 0.180 0.820 41 H 0.168 0.832 42 H 0.192 0.808 43 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -14.438 -32.818 -10.817 37.450 hybrid contribution 2.718 -1.381 0.600 3.107 sum -11.721 -34.198 -10.217 37.567 Atomic orbital electron populations 1.90759 1.16748 1.89621 1.61247 1.15802 0.85565 0.82510 0.77323 1.90820 1.74018 1.31247 1.61953 1.26162 0.93634 0.95511 0.98658 1.73825 1.16860 0.98586 1.21570 1.43077 1.04949 1.03528 1.54465 1.17653 0.94439 0.80356 0.98879 1.21212 0.98804 0.93250 1.00341 1.21057 0.97536 0.94260 0.97740 1.21103 0.92085 0.99735 1.00215 1.19162 0.92630 0.93210 1.09078 1.22461 0.96180 1.08092 0.79935 1.44524 1.16459 1.20078 1.18220 0.73009 0.74724 1.22610 0.81338 1.08283 0.95439 1.20158 1.03743 0.92801 0.97408 1.21665 0.93244 0.96640 0.95742 1.21967 0.98295 0.98065 0.93591 1.21746 0.92229 0.90310 1.01677 1.21972 0.96420 1.02752 0.91622 1.28985 0.84001 0.70710 0.85519 1.93432 1.73430 1.43329 1.31214 1.93080 1.72877 1.47184 1.44163 1.20910 0.97023 0.94268 1.00033 1.22867 0.90228 0.94124 1.10905 1.22275 0.97389 0.94835 1.05707 0.84056 0.84013 0.84708 0.84330 0.84053 0.83822 0.81073 0.80347 0.81224 0.80559 0.80070 0.80803 0.81972 0.83226 0.80764 0.81910 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -17.64 17.99 -20.57 -0.37 -18.01 16 2 C 0.56 13.33 8.05 34.42 0.28 13.61 16 3 O -0.67 -17.85 17.82 -20.57 -0.37 -18.21 16 4 C 0.03 0.44 7.13 -82.80 -0.59 -0.15 16 5 N -0.28 -3.43 11.16 33.39 0.37 -3.06 16 6 N -0.28 -1.91 3.52 -10.56 -0.04 -1.95 16 7 C 0.18 0.12 6.66 -83.61 -0.56 -0.44 16 8 C -0.12 0.28 9.43 -39.39 -0.37 -0.09 16 9 C -0.09 0.50 10.04 -39.61 -0.40 0.10 16 10 C -0.11 0.95 9.70 -39.55 -0.38 0.57 16 11 C -0.14 1.31 5.35 -104.65 -0.56 0.75 16 12 C 0.05 -0.82 5.50 -4.98 -0.03 -0.85 16 13 N -0.50 8.81 1.59 -116.34 -0.18 8.63 16 14 H 0.43 -7.24 7.07 -39.29 -0.28 -7.52 16 15 H 0.42 -8.11 8.66 -39.29 -0.34 -8.45 16 16 C 0.04 -0.77 4.65 -4.97 -0.02 -0.79 16 17 C -0.14 2.14 5.38 -104.29 -0.56 1.58 16 18 C -0.05 0.88 9.66 -39.63 -0.38 0.50 16 19 C -0.10 1.52 10.04 -39.49 -0.40 1.12 16 20 C -0.04 0.59 10.03 -39.63 -0.40 0.19 16 21 C -0.11 1.33 9.75 -39.25 -0.38 0.95 16 22 C 0.32 -3.75 9.76 -38.73 -0.38 -4.13 16 23 O -0.58 2.30 17.25 -57.73 -1.00 1.30 16 24 O -0.74 6.88 12.38 -57.73 -0.71 6.17 16 25 C -0.10 0.38 9.25 -39.39 -0.36 0.01 16 26 C -0.04 -0.30 10.78 -16.80 -0.18 -0.49 16 27 C -0.18 -2.11 10.80 -39.33 -0.42 -2.54 16 28 H 0.14 -0.42 6.64 -52.49 -0.35 -0.77 16 29 H 0.14 -1.05 8.06 -52.48 -0.42 -1.47 16 30 H 0.14 -1.48 8.06 -52.49 -0.42 -1.91 16 31 H 0.14 -2.24 8.08 -51.93 -0.42 -2.66 16 32 H 0.14 -2.24 8.08 -51.93 -0.42 -2.66 16 33 H 0.14 -2.87 8.00 -51.93 -0.42 -3.29 16 34 H 0.17 -2.60 5.75 -51.93 -0.30 -2.89 16 35 H 0.18 -3.27 8.04 -52.48 -0.42 -3.70 16 36 H 0.17 -2.72 8.06 -52.49 -0.42 -3.14 16 37 H 0.18 -2.75 8.06 -52.49 -0.42 -3.18 16 38 H 0.18 -2.04 7.77 -52.49 -0.41 -2.45 16 39 H 0.35 -2.15 8.90 45.56 0.41 -1.74 16 40 H 0.34 -3.06 8.90 45.56 0.41 -2.66 16 41 H 0.15 -0.43 7.65 -52.49 -0.40 -0.83 16 42 H 0.18 0.30 6.96 -52.49 -0.37 -0.07 16 43 H 0.16 1.80 8.06 -52.49 -0.42 1.38 16 LS Contribution 374.47 15.07 5.64 5.64 Total: 0.00 -49.42 374.47 -8.18 -57.60 By element: Atomic # 1 Polarization: -42.58 SS G_CDS: -5.42 Total: -48.00 kcal Atomic # 6 Polarization: 15.99 SS G_CDS: -6.10 Total: 9.89 kcal Atomic # 7 Polarization: 3.47 SS G_CDS: 0.15 Total: 3.62 kcal Atomic # 8 Polarization: -26.31 SS G_CDS: -2.45 Total: -28.76 kcal Total LS contribution 5.64 Total: 5.64 kcal Total: -49.42 -8.18 -57.60 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. REAL300018088300.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 288.151 kcal (2) G-P(sol) polarization free energy of solvation -49.425 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 238.726 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.175 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.600 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.551 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.06 seconds