Wall clock time and date at job start Mon Jan 13 2020 19:11:54 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 1.21279 * 1 3 3 C 1.50706 * 119.99507 * 2 1 4 4 C 1.52997 * 109.47238 * 0.02562 * 3 2 1 5 5 C 1.50696 * 109.47055 * 179.97438 * 4 3 2 6 6 N 1.32102 * 126.54009 * 269.68698 * 5 4 3 7 7 N 1.28934 * 107.64527 * 179.87566 * 6 5 4 8 8 N 1.28781 * 108.89330 * 0.39204 * 7 6 5 9 9 N 1.28943 * 108.89552 * 359.75474 * 8 7 6 10 10 N 1.34774 * 120.00472 * 180.02562 * 2 1 3 11 11 C 1.46875 * 120.47184 * 179.71835 * 10 2 1 12 12 C 1.52880 * 109.01077 * 235.44873 * 11 10 2 13 13 C 1.52752 * 109.16416 * 307.69068 * 12 11 10 14 14 C 1.53392 * 113.53016 * 188.80273 * 13 12 11 15 15 C 1.53843 * 86.98120 * 89.33634 * 14 13 12 16 16 C 1.53002 * 113.60559 * 139.72568 * 15 14 13 17 Xx 1.56998 * 109.47167 * 87.43465 * 16 15 14 18 17 O 1.42006 * 119.99862 * 150.00176 * 17 16 15 19 18 O 1.41995 * 120.00262 * 330.00381 * 17 16 15 20 19 C 1.53423 * 113.48154 * 286.64379 * 13 12 11 21 20 C 1.52764 * 113.00435 * 57.65556 * 13 12 11 22 21 C 1.46884 * 120.46889 * 0.02562 * 10 2 1 23 22 H 1.09001 * 109.46953 * 119.99977 * 3 2 1 24 23 H 1.09000 * 109.47318 * 239.99574 * 3 2 1 25 24 H 1.09001 * 109.46832 * 299.99686 * 4 3 2 26 25 H 1.09004 * 109.47261 * 59.99705 * 4 3 2 27 26 H 1.09001 * 109.59174 * 355.27941 * 11 10 2 28 27 H 1.09002 * 109.58841 * 115.70541 * 11 10 2 29 28 H 1.09004 * 109.60707 * 187.71988 * 12 11 10 30 29 H 1.09004 * 109.39938 * 67.53452 * 12 11 10 31 30 H 1.09001 * 113.63087 * 203.86106 * 14 13 12 32 31 H 1.08997 * 113.62953 * 334.80696 * 14 13 12 33 32 H 1.09002 * 113.60640 * 270.59220 * 15 14 13 34 33 H 1.09000 * 109.46862 * 207.43869 * 16 15 14 35 34 H 1.08998 * 109.47051 * 327.43181 * 16 15 14 36 35 H 0.96690 * 114.00205 * 180.02562 * 18 17 16 37 36 H 0.96697 * 114.00572 * 180.02562 * 19 17 16 38 37 H 1.08995 * 113.63543 * 25.13431 * 20 13 12 39 38 H 1.08997 * 113.63153 * 156.09990 * 20 13 12 40 39 H 1.09001 * 109.53549 * 182.32944 * 21 13 12 41 40 H 1.08997 * 109.53322 * 62.09814 * 21 13 12 42 41 H 1.09007 * 109.58177 * 244.28770 * 22 10 2 43 42 H 1.08995 * 109.58825 * 4.57191 * 22 10 2 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 6 0.9719 2.4681 0.0006 5 6 1.7253 3.7732 0.0013 6 7 2.1136 4.4567 1.0630 7 7 2.7277 5.5109 0.6460 8 7 2.7280 5.5114 -0.6418 9 7 2.1185 4.4548 -1.0599 10 7 1.8868 -1.1671 -0.0005 11 6 3.3554 -1.1791 -0.0068 12 6 3.8417 -2.0053 -1.1976 13 6 3.1599 -3.3720 -1.1716 14 6 3.7310 -4.3609 -2.1957 15 6 4.7317 -4.7849 -1.1069 16 6 4.9846 -6.2932 -1.0611 17 8 6.9862 -7.7692 -1.7861 18 8 6.3431 -5.8837 -3.2284 19 6 3.6968 -4.3022 -0.0760 20 6 1.6353 -3.2792 -1.1978 21 6 1.1629 -2.4452 -0.0017 22 1 2.5928 1.3630 0.8900 23 1 2.5929 1.3630 -0.8899 24 1 0.3450 2.4105 -0.8892 25 1 0.3455 2.4101 0.8909 26 1 3.7289 -0.1589 -0.0949 27 1 3.7212 -1.6256 0.9179 28 1 4.9221 -2.1357 -1.1356 29 1 3.5884 -1.4893 -2.1238 30 1 3.0330 -5.1489 -2.4785 31 1 4.1980 -3.8792 -3.0548 32 1 5.6518 -4.2005 -1.1082 33 1 5.2699 -6.5831 -0.0498 34 1 4.0762 -6.8228 -1.3482 35 1 7.6686 -7.9164 -2.4551 36 1 7.0779 -6.1863 -3.7794 37 1 4.1363 -3.7732 0.7696 38 1 2.9893 -5.0740 0.2272 39 1 1.2081 -4.2801 -1.1358 40 1 1.3151 -2.8017 -2.1238 41 1 1.3702 -2.9833 0.9234 42 1 0.0921 -2.2587 -0.0838 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=-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 REAL300020252482.mol2 43 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 19:11:54 Heat of formation + Delta-G solvation = 112.043650 kcal Electronic energy + Delta-G solvation = -25804.767521 eV Core-core repulsion = 21863.330218 eV Total energy + Delta-G solvation = -3941.437303 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.178 amu Computer time = 1.02 seconds Orbital eigenvalues (eV) -41.51170 -41.01757 -39.55712 -36.37809 -33.48204 -32.31059 -31.83887 -31.59157 -31.28668 -30.51395 -28.98702 -28.15439 -26.76073 -25.02651 -23.82117 -23.24828 -21.21448 -20.56417 -19.91003 -19.22214 -18.28963 -17.09671 -16.42202 -16.02426 -15.70108 -15.34386 -15.17753 -14.59171 -14.41367 -14.24041 -14.02541 -13.86469 -13.77916 -13.60036 -13.28480 -13.12743 -12.77688 -12.64430 -12.49084 -12.10621 -11.90873 -11.73099 -11.53894 -11.41841 -11.03153 -10.94919 -10.91509 -10.66451 -10.03719 -9.92893 -9.86229 -9.67006 -8.91216 -8.87473 -8.79054 -8.31444 -8.31076 -7.61428 -5.29398 -1.68970 2.71825 2.85967 3.16881 3.30679 3.45120 3.62490 3.76859 3.97681 4.13470 4.29543 4.40667 4.57654 4.58812 4.63028 4.73418 4.77088 4.84204 4.89189 4.91885 5.09232 5.15162 5.25477 5.37680 5.43896 5.47184 5.53317 5.55775 5.57797 5.61588 5.72836 5.84487 5.97479 6.12427 6.33845 6.38308 6.71706 7.29033 7.52492 7.56410 7.71382 8.04154 8.12089 8.25029 8.63929 11.39900 Molecular weight = 295.18amu Principal moments of inertia in cm(-1) A = 0.024126 B = 0.003003 C = 0.002796 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1160.303450 B = 9320.964092 C =10010.164115 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.538 6.538 2 C 0.522 3.478 3 C -0.127 4.127 4 C 0.017 3.983 5 C 0.052 3.948 6 N -0.389 5.389 7 N -0.199 5.199 8 N -0.199 5.199 9 N -0.389 5.389 10 N -0.618 5.618 11 C 0.106 3.894 12 C -0.116 4.116 13 C -0.074 4.074 14 C -0.117 4.117 15 C -0.170 4.170 16 C 0.389 3.611 17 O -0.745 6.745 18 O -0.706 6.706 19 C -0.099 4.099 20 C -0.118 4.118 21 C 0.111 3.889 22 H 0.093 0.907 23 H 0.093 0.907 24 H 0.073 0.927 25 H 0.073 0.927 26 H 0.095 0.905 27 H 0.069 0.931 28 H 0.082 0.918 29 H 0.080 0.920 30 H 0.092 0.908 31 H 0.089 0.911 32 H 0.141 0.859 33 H 0.136 0.864 34 H 0.136 0.864 35 H 0.326 0.674 36 H 0.327 0.673 37 H 0.098 0.902 38 H 0.097 0.903 39 H 0.077 0.923 40 H 0.076 0.924 41 H 0.064 0.936 42 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.850 -27.189 0.804 27.214 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 -0.414 6.414 2 C 0.311 3.689 3 C -0.168 4.168 4 C -0.025 4.025 5 C -0.230 4.230 6 N -0.254 5.254 7 N -0.191 5.191 8 N -0.191 5.191 9 N -0.254 5.254 10 N -0.353 5.353 11 C -0.017 4.017 12 C -0.155 4.155 13 C -0.074 4.074 14 C -0.154 4.154 15 C -0.187 4.187 16 C 0.346 3.654 17 O -0.575 6.575 18 O -0.536 6.536 19 C -0.136 4.136 20 C -0.156 4.156 21 C -0.011 4.011 22 H 0.111 0.889 23 H 0.111 0.889 24 H 0.091 0.909 25 H 0.092 0.908 26 H 0.113 0.887 27 H 0.087 0.913 28 H 0.100 0.900 29 H 0.099 0.901 30 H 0.110 0.890 31 H 0.107 0.893 32 H 0.159 0.841 33 H 0.154 0.846 34 H 0.153 0.847 35 H 0.160 0.840 36 H 0.161 0.839 37 H 0.116 0.884 38 H 0.116 0.884 39 H 0.095 0.905 40 H 0.095 0.905 41 H 0.082 0.918 42 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges -0.407 -25.828 1.793 25.893 hybrid contribution 1.140 -1.333 -1.160 2.103 sum 0.733 -27.161 0.633 27.178 Atomic orbital electron populations 1.90667 1.14143 1.87267 1.49327 1.21035 0.88052 0.85353 0.74411 1.21668 0.99841 0.91018 1.04302 1.19047 0.94460 0.86142 1.02826 1.25221 1.08574 1.00978 0.88220 1.74608 1.16623 1.04211 1.29974 1.77929 1.19236 1.15940 1.05983 1.77933 1.19361 1.15841 1.05947 1.74620 1.16677 1.04111 1.29971 1.48098 1.06555 1.05790 1.74905 1.21667 0.79821 1.02232 0.97972 1.21711 1.00122 0.93579 1.00041 1.21513 0.95983 0.94521 0.95408 1.23159 0.96138 0.98869 0.97273 1.24024 1.01148 0.92784 1.00775 1.32018 0.63759 0.94772 0.74876 1.93411 1.55132 1.62583 1.46374 1.93444 1.52854 1.57197 1.50113 1.23349 0.94767 0.98727 0.96760 1.21871 0.93150 1.00588 0.99977 1.21501 0.98618 0.83781 0.97250 0.88922 0.88901 0.90864 0.90850 0.88655 0.91265 0.89989 0.90142 0.88999 0.89265 0.84135 0.84563 0.84656 0.84041 0.83906 0.88399 0.88421 0.90483 0.90548 0.91818 0.88707 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.54 -9.78 15.37 5.56 0.09 -9.69 16 2 C 0.52 7.79 7.69 -10.98 -0.08 7.70 16 3 C -0.13 -2.14 4.02 -27.88 -0.11 -2.25 16 4 C 0.02 0.36 5.13 -27.89 -0.14 0.21 16 5 C 0.05 1.45 7.62 -156.72 -1.19 0.26 16 6 N -0.39 -11.74 12.43 32.44 0.40 -11.34 16 7 N -0.20 -6.35 13.47 60.35 0.81 -5.53 16 8 N -0.20 -6.35 13.47 60.35 0.81 -5.54 16 9 N -0.39 -11.75 12.43 32.44 0.40 -11.34 16 10 N -0.62 -6.38 2.95 -172.98 -0.51 -6.89 16 11 C 0.11 0.81 6.17 -3.90 -0.02 0.79 16 12 C -0.12 -0.69 5.18 -26.92 -0.14 -0.83 16 13 C -0.07 -0.29 0.76 -154.34 -0.12 -0.41 16 14 C -0.12 -0.47 6.70 -26.09 -0.17 -0.65 16 15 C -0.17 -0.43 3.12 -89.74 -0.28 -0.71 16 16 C 0.39 0.96 9.38 37.16 0.35 1.31 16 17 O -0.74 -11.28 17.78 -57.73 -1.03 -12.30 16 18 O -0.71 -9.79 17.00 -57.73 -0.98 -10.77 16 19 C -0.10 -0.10 6.41 -26.07 -0.17 -0.27 16 20 C -0.12 -0.61 5.25 -26.71 -0.14 -0.75 16 21 C 0.11 0.86 6.30 -3.69 -0.02 0.84 16 22 H 0.09 1.51 7.91 -51.93 -0.41 1.10 16 23 H 0.09 1.53 7.71 -51.93 -0.40 1.13 16 24 H 0.07 1.57 8.10 -51.93 -0.42 1.15 16 25 H 0.07 1.57 8.10 -51.93 -0.42 1.15 16 26 H 0.10 0.85 5.89 -51.93 -0.31 0.55 16 27 H 0.07 0.40 7.41 -51.93 -0.38 0.01 16 28 H 0.08 0.40 7.30 -51.93 -0.38 0.02 16 29 H 0.08 0.62 8.14 -51.93 -0.42 0.19 16 30 H 0.09 0.25 7.85 -51.93 -0.41 -0.15 16 31 H 0.09 0.60 8.09 -51.93 -0.42 0.18 16 32 H 0.14 0.58 7.60 -51.93 -0.39 0.18 16 33 H 0.14 -0.10 8.14 -51.93 -0.42 -0.52 16 34 H 0.14 -0.14 7.84 -51.93 -0.41 -0.55 16 35 H 0.33 4.41 8.90 45.56 0.41 4.81 16 36 H 0.33 4.19 8.90 45.56 0.41 4.59 16 37 H 0.10 0.08 7.33 -51.93 -0.38 -0.30 16 38 H 0.10 -0.12 8.03 -51.93 -0.42 -0.54 16 39 H 0.08 0.23 8.12 -51.93 -0.42 -0.20 16 40 H 0.08 0.54 8.14 -51.93 -0.42 0.12 16 41 H 0.06 0.37 8.05 -51.93 -0.42 -0.04 16 42 H 0.09 0.95 6.97 -51.93 -0.36 0.59 16 LS Contribution 343.18 15.07 5.17 5.17 Total: -1.00 -45.64 343.18 -3.89 -49.53 By element: Atomic # 1 Polarization: 20.28 SS G_CDS: -6.81 Total: 13.47 kcal Atomic # 6 Polarization: 7.49 SS G_CDS: -2.25 Total: 5.24 kcal Atomic # 7 Polarization: -42.57 SS G_CDS: 1.92 Total: -40.64 kcal Atomic # 8 Polarization: -30.85 SS G_CDS: -1.92 Total: -32.77 kcal Total LS contribution 5.17 Total: 5.17 kcal Total: -45.64 -3.89 -49.53 kcal The number of atoms in the molecule is 42 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. REAL300020252482.mol2 43 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 161.572 kcal (2) G-P(sol) polarization free energy of solvation -45.640 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 115.932 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.888 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.529 kcal (6) G-S(sol) free energy of system = (1) + (5) 112.044 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.02 seconds