Wall clock time and date at job start Mon Jan 13 2020 21:57:58 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 1.21922 * 1 3 3 O 1.21928 * 120.00055 * 2 1 4 4 C 1.50697 * 119.99896 * 179.97438 * 2 1 3 5 5 H 1.09003 * 112.90919 * 111.74908 * 4 2 1 6 6 C 1.53777 * 113.61556 * 340.49861 * 4 2 1 7 7 C 1.53789 * 87.08253 * 220.01770 * 6 4 2 8 8 C 1.53785 * 87.07964 * 25.43128 * 7 6 4 9 9 H 1.08995 * 113.61439 * 220.01890 * 8 7 6 10 10 C 1.50696 * 113.61425 * 89.11646 * 8 7 6 11 11 O 1.21291 * 120.00111 * 262.50496 * 10 8 7 12 12 N 1.34770 * 120.00354 * 82.50306 * 10 8 7 13 13 C 1.39672 * 120.00348 * 175.47955 * 12 10 8 14 14 C 1.37851 * 119.64915 * 215.23903 * 13 12 10 15 15 C 1.40278 * 119.56770 * 179.97438 * 14 13 12 16 16 C 1.40773 * 120.97549 * 180.02562 * 15 14 13 17 17 C 1.35728 * 119.99535 * 179.97438 * 16 15 14 18 18 C 1.40472 * 120.84543 * 0.02562 * 17 16 15 19 Xx 1.56997 * 119.71712 * 179.97438 * 18 17 16 20 19 O 1.42001 * 119.99988 * 359.97438 * 19 18 17 21 20 O 1.42005 * 119.99861 * 180.02562 * 19 18 17 22 21 C 1.38433 * 120.55953 * 359.95483 * 18 17 16 23 22 C 1.40181 * 119.50400 * 0.04300 * 22 18 17 24 23 C 1.40756 * 120.98570 * 180.02562 * 23 22 18 25 24 C 1.35866 * 119.90226 * 179.74907 * 24 23 22 26 25 H 1.08999 * 113.61349 * 334.56347 * 6 4 2 27 26 H 1.08999 * 113.61438 * 105.38862 * 6 4 2 28 27 H 1.08999 * 113.61525 * 139.97851 * 7 6 4 29 28 H 1.09002 * 113.61676 * 270.88377 * 7 6 4 30 29 H 0.97011 * 120.00000 * 355.47953 * 12 10 8 31 30 H 1.08002 * 120.21645 * 359.95072 * 14 13 12 32 31 H 1.07997 * 120.00147 * 359.95386 * 16 15 14 33 32 H 1.07993 * 119.57261 * 179.97438 * 17 16 15 34 33 H 0.96703 * 113.99227 * 180.02562 * 20 19 18 35 34 H 0.96696 * 113.99732 * 179.97438 * 21 19 18 36 35 H 1.08001 * 120.24758 * 180.02562 * 22 18 17 37 36 H 1.07995 * 120.05028 * 359.95556 * 24 23 22 38 37 H 1.07993 * 119.55918 * 180.22264 * 25 24 23 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 1 2.5070 -1.4870 -0.9319 6 6 1.1305 -2.5024 0.4715 7 6 2.3824 -2.9876 1.2214 8 6 2.8348 -1.5182 1.2561 9 1 3.9023 -1.3857 1.0805 10 6 2.3407 -0.7628 2.4629 11 8 1.3487 -0.0698 2.3803 12 7 3.0010 -0.8573 3.6339 13 6 2.5997 -0.0850 4.7263 14 6 3.5470 0.4057 5.5994 15 6 3.1421 1.1816 6.6956 16 6 4.0843 1.6979 7.6053 17 6 3.6705 2.4468 8.6589 18 6 2.3066 2.7171 8.8589 19 8 2.8280 4.0943 10.9901 20 8 0.4801 3.8624 10.2952 21 6 1.3554 2.2242 7.9822 22 6 1.7617 1.4486 6.8874 23 6 0.8212 0.9322 5.9764 24 6 1.2397 0.1873 4.9200 25 1 0.3072 -2.2252 1.1299 26 1 0.8210 -3.1638 -0.3378 27 1 2.1681 -3.4019 2.2066 28 1 3.0287 -3.6294 0.6227 29 1 3.7551 -1.4617 3.7182 30 1 4.5941 0.1937 5.4406 31 1 5.1363 1.4979 7.4649 32 1 4.3991 2.8391 9.3528 33 1 2.4562 4.6167 11.7140 34 1 0.3014 4.4038 11.0762 35 1 0.3082 2.4355 8.1405 36 1 -0.2313 1.1307 6.1149 37 1 0.5137 -0.2031 4.2224 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850713.mol2 38 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 21:57:58 Heat of formation + Delta-G solvation = 27.560730 kcal Electronic energy + Delta-G solvation = -25562.288130 eV Core-core repulsion = 21506.310166 eV Total energy + Delta-G solvation = -4055.977964 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.118 amu Computer time = 2.41 seconds Orbital eigenvalues (eV) -41.23680 -40.25283 -38.11696 -36.41024 -35.53385 -34.44343 -33.02326 -31.96132 -31.88209 -31.40000 -30.43793 -29.08875 -26.11271 -25.57956 -23.98389 -23.10047 -22.59123 -21.21200 -19.42732 -18.36651 -18.11194 -17.18781 -16.67614 -16.10416 -15.66342 -15.22259 -15.04243 -14.58360 -14.48904 -14.41417 -14.12204 -14.02751 -13.81086 -13.55095 -13.00114 -12.96965 -12.92263 -12.68181 -12.56279 -12.08553 -11.85596 -11.47836 -11.15010 -10.83730 -10.72677 -10.21924 -10.10202 -10.04191 -10.02748 -9.73476 -9.26510 -8.91803 -8.81047 -8.15508 -7.32263 -7.19646 -6.76080 -5.27682 -1.97745 -0.21220 0.25153 1.39610 2.21427 2.89421 3.02619 3.54246 3.81327 3.96763 4.15537 4.23576 4.51709 4.60286 4.82251 4.88685 5.00247 5.04200 5.12031 5.20125 5.25646 5.39190 5.47723 5.52923 5.61348 5.70633 5.82003 5.86183 5.93447 6.00651 6.05093 6.15700 6.22571 6.42394 6.55814 6.69546 6.81219 6.99052 7.20336 7.42970 7.51198 7.69056 8.45128 10.91685 11.26532 Molecular weight = 301.12amu Principal moments of inertia in cm(-1) A = 0.027436 B = 0.003335 C = 0.003178 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1020.307218 B = 8393.297748 C = 8808.831051 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.520 3.480 3 O -0.706 6.706 4 C -0.162 4.162 5 H 0.087 0.913 6 C -0.117 4.117 7 C -0.129 4.129 8 C -0.115 4.115 9 H 0.094 0.906 10 C 0.521 3.479 11 O -0.447 6.447 12 N -0.684 5.684 13 C 0.204 3.796 14 C -0.155 4.155 15 C -0.028 4.028 16 C -0.058 4.058 17 C -0.114 4.114 18 C 0.316 3.684 19 O -0.688 6.688 20 O -0.683 6.683 21 C -0.075 4.075 22 C -0.041 4.041 23 C -0.075 4.075 24 C -0.096 4.096 25 H 0.086 0.914 26 H 0.059 0.941 27 H 0.062 0.938 28 H 0.086 0.914 29 H 0.411 0.589 30 H 0.143 0.857 31 H 0.169 0.831 32 H 0.170 0.830 33 H 0.329 0.671 34 H 0.330 0.670 35 H 0.176 0.824 36 H 0.146 0.854 37 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.009 -8.313 13.376 18.660 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 -0.607 6.607 2 C 0.355 3.645 3 O -0.623 6.623 4 C -0.184 4.184 5 H 0.105 0.895 6 C -0.154 4.154 7 C -0.166 4.166 8 C -0.137 4.137 9 H 0.112 0.888 10 C 0.308 3.692 11 O -0.314 6.314 12 N -0.330 5.330 13 C 0.107 3.893 14 C -0.177 4.177 15 C -0.029 4.029 16 C -0.076 4.076 17 C -0.131 4.131 18 C 0.306 3.694 19 O -0.517 6.517 20 O -0.513 6.513 21 C -0.093 4.093 22 C -0.042 4.042 23 C -0.093 4.093 24 C -0.115 4.115 25 H 0.105 0.895 26 H 0.078 0.922 27 H 0.081 0.919 28 H 0.105 0.895 29 H 0.247 0.753 30 H 0.161 0.839 31 H 0.186 0.814 32 H 0.187 0.813 33 H 0.163 0.837 34 H 0.164 0.836 35 H 0.193 0.807 36 H 0.164 0.836 37 H 0.175 0.825 Dipole moment (debyes) X Y Z Total from point charges 9.466 -8.311 11.980 17.384 hybrid contribution 0.106 0.771 1.823 1.982 sum 9.572 -7.540 13.803 18.411 Atomic orbital electron populations 1.90568 1.17827 1.89982 1.62371 1.17533 0.86128 0.85199 0.75608 1.90585 1.74140 1.34165 1.63432 1.23761 0.97325 1.02869 0.94401 0.89487 1.22715 0.96266 0.96760 0.99698 1.22915 0.99518 0.93412 1.00779 1.22176 1.00869 0.96161 0.94488 0.88805 1.20615 0.83758 0.81898 0.82896 1.90883 1.23039 1.35462 1.82034 1.43814 1.35912 1.43376 1.09934 1.17977 0.92828 0.91365 0.87179 1.20807 0.99381 1.01147 0.96364 1.18023 0.91970 0.97359 0.95509 1.20946 1.00483 0.95654 0.90489 1.21023 0.92724 0.99940 0.99462 1.28232 0.88808 0.87316 0.64997 1.93510 1.34000 1.75900 1.48283 1.93508 1.35572 1.75545 1.46640 1.21757 1.03198 0.94809 0.89518 1.17626 0.93428 0.99451 0.93681 1.20948 0.99588 0.96201 0.92612 1.21380 0.95373 0.97950 0.96820 0.89539 0.92237 0.91938 0.89528 0.75305 0.83915 0.81395 0.81265 0.83702 0.83564 0.80657 0.83630 0.82480 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 53. 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 -24.90 16.89 -25.52 -0.43 -25.33 16 2 C 0.52 16.94 4.68 36.00 0.17 17.11 16 3 O -0.71 -25.50 17.55 -26.13 -0.46 -25.96 16 4 C -0.16 -3.87 4.17 -90.96 -0.38 -4.25 16 5 H 0.09 1.91 8.14 -51.93 -0.42 1.49 16 6 C -0.12 -2.33 6.95 -25.92 -0.18 -2.52 16 7 C -0.13 -1.87 7.66 -25.91 -0.20 -2.07 16 8 C -0.12 -2.10 4.26 -90.96 -0.39 -2.49 16 9 H 0.09 1.44 8.14 -51.93 -0.42 1.02 16 10 C 0.52 10.02 6.75 -10.99 -0.07 9.95 16 11 O -0.45 -11.25 10.54 -21.49 -0.23 -11.48 16 12 N -0.68 -8.98 5.31 -9.88 -0.05 -9.03 16 13 C 0.20 2.60 6.28 -83.75 -0.53 2.07 16 14 C -0.16 -1.47 9.69 -38.96 -0.38 -1.85 16 15 C -0.03 -0.26 5.74 -106.77 -0.61 -0.87 16 16 C -0.06 -0.40 9.73 -39.52 -0.38 -0.78 16 17 C -0.11 -1.02 9.65 -39.64 -0.38 -1.40 16 18 C 0.32 3.84 9.78 -38.67 -0.38 3.47 16 19 O -0.69 -12.22 17.20 -57.73 -0.99 -13.22 16 20 O -0.68 -12.46 17.19 -57.73 -0.99 -13.46 16 21 C -0.08 -0.82 9.49 -38.78 -0.37 -1.18 16 22 C -0.04 -0.43 5.74 -106.81 -0.61 -1.05 16 23 C -0.07 -0.86 9.74 -39.48 -0.38 -1.25 16 24 C -0.10 -1.35 8.59 -39.76 -0.34 -1.69 16 25 H 0.09 1.97 7.69 -51.93 -0.40 1.57 16 26 H 0.06 1.07 8.14 -51.93 -0.42 0.65 16 27 H 0.06 0.77 8.09 -51.93 -0.42 0.35 16 28 H 0.09 1.02 8.14 -51.93 -0.42 0.60 16 29 H 0.41 3.57 8.82 -40.82 -0.36 3.21 16 30 H 0.14 0.89 8.06 -52.49 -0.42 0.47 16 31 H 0.17 0.55 8.06 -52.49 -0.42 0.12 16 32 H 0.17 1.40 7.73 -52.49 -0.41 1.00 16 33 H 0.33 4.92 8.90 45.56 0.41 5.33 16 34 H 0.33 5.04 8.90 45.56 0.41 5.45 16 35 H 0.18 1.85 7.73 -52.49 -0.41 1.44 16 36 H 0.15 1.38 8.06 -52.49 -0.42 0.96 16 37 H 0.16 2.65 6.17 -52.49 -0.32 2.32 16 LS Contribution 324.39 15.07 4.89 4.89 Total: -1.00 -48.25 324.39 -8.15 -56.40 By element: Atomic # 1 Polarization: 30.44 SS G_CDS: -4.46 Total: 25.98 kcal Atomic # 6 Polarization: 16.63 SS G_CDS: -5.42 Total: 11.20 kcal Atomic # 7 Polarization: -8.98 SS G_CDS: -0.05 Total: -9.03 kcal Atomic # 8 Polarization: -86.34 SS G_CDS: -3.10 Total: -89.44 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -48.25 -8.15 -56.40 kcal The number of atoms in the molecule is 37 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. REAL300009850713.mol2 38 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 83.958 kcal (2) G-P(sol) polarization free energy of solvation -48.247 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 35.711 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.150 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.398 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.561 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.41 seconds