Wall clock time and date at job start Fri Jan 17 2020 00:18:41 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 1.21928 * 1 3 3 O 1.21928 * 119.99516 * 2 1 4 4 C 1.50700 * 120.00084 * 179.97438 * 2 1 3 5 5 O 1.42893 * 109.47253 * 0.02562 * 4 2 1 6 6 C 1.42895 * 114.00023 * 180.02562 * 5 4 2 7 7 C 1.52999 * 109.47308 * 150.00191 * 6 5 4 8 8 C 1.53006 * 109.47025 * 180.02562 * 7 6 5 9 9 C 1.53000 * 109.46761 * 299.99449 * 8 7 6 10 10 N 1.46905 * 109.46695 * 180.02562 * 9 8 7 11 11 H 1.00904 * 109.47047 * 55.00467 * 10 9 8 12 12 H 1.00897 * 109.47196 * 295.00255 * 10 9 8 13 13 C 1.46902 * 109.47071 * 175.00187 * 10 9 8 14 14 C 1.50696 * 109.47055 * 179.97438 * 13 10 9 15 15 C 1.38372 * 119.87624 * 90.00103 * 14 13 10 16 16 C 1.37974 * 120.12217 * 179.97438 * 15 14 13 17 17 C 1.39386 * 119.87591 * 0.02562 * 16 15 14 18 Xx 1.57007 * 120.11998 * 179.97438 * 17 16 15 19 18 O 1.41999 * 120.00120 * 0.02562 * 18 17 16 20 19 O 1.42000 * 119.99657 * 179.97438 * 18 17 16 21 20 C 1.39393 * 119.76082 * 0.25305 * 17 16 15 22 21 C 1.37971 * 119.86936 * 359.51307 * 21 17 16 23 22 C 1.52996 * 109.47079 * 60.00801 * 9 8 7 24 23 C 1.53004 * 109.46989 * 270.00148 * 6 5 4 25 24 H 1.09001 * 109.46558 * 240.00288 * 4 2 1 26 25 H 1.08999 * 109.47103 * 120.00885 * 4 2 1 27 26 H 1.09004 * 109.47133 * 29.99965 * 6 5 4 28 27 H 1.09004 * 109.47207 * 59.99820 * 7 6 5 29 28 H 1.09003 * 109.47303 * 299.99561 * 7 6 5 30 29 H 1.09006 * 109.46671 * 179.97438 * 8 7 6 31 30 H 1.08996 * 109.47459 * 60.00157 * 8 7 6 32 31 H 1.08995 * 109.47359 * 299.99664 * 9 8 7 33 32 H 1.09000 * 109.46885 * 60.00194 * 13 10 9 34 33 H 1.08999 * 109.46920 * 300.00556 * 13 10 9 35 34 H 1.08005 * 119.93680 * 359.97438 * 15 14 13 36 35 H 1.08002 * 120.06104 * 179.97438 * 16 15 14 37 36 H 0.96692 * 114.00189 * 180.02562 * 19 18 17 38 37 H 0.96708 * 113.99780 * 179.97438 * 20 18 17 39 38 H 1.07997 * 120.06280 * 179.74775 * 21 17 16 40 39 H 1.08011 * 119.93633 * 180.23315 * 22 21 17 41 40 H 1.09004 * 109.47385 * 59.99365 * 23 9 8 42 41 H 1.09003 * 109.47480 * 179.97438 * 23 9 8 43 42 H 1.09004 * 109.47034 * 299.99878 * 24 6 5 44 43 H 1.08997 * 109.47370 * 59.99950 * 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3051 0.0006 5 8 1.0443 -2.3912 0.0005 6 6 1.6589 -3.6813 0.0016 7 6 0.7499 -4.6786 0.7226 8 6 1.4083 -6.0598 0.7243 9 6 1.6291 -6.5212 -0.7176 10 7 2.2607 -7.8476 -0.7160 11 1 1.7011 -8.4859 -0.1705 12 1 3.1832 -7.7803 -0.3129 13 6 2.3638 -8.3425 -2.0952 14 6 3.0123 -9.7028 -2.0936 15 6 2.2298 -10.8393 -1.9889 16 6 2.8182 -12.0873 -1.9875 17 6 4.2034 -12.2020 -2.0911 18 8 4.0785 -14.7872 -1.9826 19 8 6.2904 -13.7330 -2.1956 20 6 4.9873 -11.0536 -2.1904 21 6 4.3879 -9.8109 -2.1957 22 6 2.5381 -5.5239 -1.4387 23 6 1.8793 -4.1424 -1.4406 24 1 2.5994 -1.3623 0.8907 25 1 2.5996 -1.3631 -0.8893 26 1 2.6182 -3.6262 0.5161 27 1 -0.2095 -4.7337 0.2081 28 1 0.5929 -4.3502 1.7501 29 1 0.7609 -6.7702 1.2385 30 1 2.3674 -6.0045 1.2391 31 1 0.6699 -6.5766 -1.2323 32 1 2.9683 -7.6530 -2.6844 33 1 1.3672 -8.4151 -2.5306 34 1 1.1566 -10.7492 -1.9083 35 1 2.2065 -12.9736 -1.9053 36 1 4.5832 -15.6120 -1.9899 37 1 6.6134 -14.6445 -2.1854 38 1 6.0613 -11.1366 -2.2668 39 1 4.9940 -8.9205 -2.2764 40 1 3.4973 -5.4686 -0.9239 41 1 2.6958 -5.8528 -2.4659 42 1 0.9199 -4.1974 -1.9551 43 1 2.5268 -3.4319 -1.9543 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 REAL300018491458.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 00:18:41 Heat of formation + Delta-G solvation = 57.141399 kcal Electronic energy + Delta-G solvation = -25209.815484 eV Core-core repulsion = 21187.756199 eV Total energy + Delta-G solvation = -4022.059285 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 = 3.99 seconds Orbital eigenvalues (eV) -43.85868 -41.71251 -39.64278 -37.91940 -36.53616 -34.26799 -33.91894 -33.58769 -33.04264 -33.03793 -32.93187 -30.66521 -28.55027 -27.27590 -25.52321 -24.92978 -24.38638 -23.76810 -22.30426 -20.91254 -19.94033 -19.24778 -18.93546 -18.02581 -17.99860 -17.60155 -17.42859 -16.68585 -16.34739 -16.24924 -16.17216 -15.77173 -15.59027 -15.55748 -15.43856 -15.15657 -14.98593 -14.74999 -14.37749 -14.12440 -14.06236 -13.79770 -13.64523 -13.26485 -13.10800 -12.80525 -12.58505 -11.99344 -11.91000 -11.82351 -11.72077 -11.71051 -11.56651 -10.49051 -10.00599 -8.50476 -8.36793 -7.97709 -6.80665 -3.71324 -1.92703 -1.46704 -0.63038 0.79175 1.02411 1.23971 1.38302 1.77687 1.84055 2.03545 2.20907 2.23287 2.31061 2.37975 2.49546 2.56583 2.68347 2.92644 3.10123 3.11366 3.19361 3.24505 3.26936 3.30032 3.51535 3.52422 3.56061 3.74570 3.86546 3.90669 3.96058 4.04339 4.18470 4.43498 4.50126 4.59274 4.81125 4.93542 5.17756 5.73737 5.75571 5.94074 6.13071 6.83108 9.66607 10.05592 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.495 3.505 3 O -0.689 6.689 4 C -0.003 4.003 5 O -0.345 6.345 6 C 0.072 3.928 7 C -0.115 4.115 8 C -0.134 4.134 9 C 0.022 3.978 10 N -0.508 5.508 11 H 0.428 0.572 12 H 0.427 0.573 13 C 0.042 3.958 14 C -0.158 4.158 15 C -0.052 4.052 16 C -0.106 4.106 17 C 0.323 3.677 18 O -0.637 6.637 19 O -0.636 6.636 20 C -0.106 4.106 21 C -0.052 4.052 22 C -0.136 4.136 23 C -0.143 4.143 24 H 0.047 0.953 25 H 0.045 0.955 26 H 0.057 0.943 27 H 0.084 0.916 28 H 0.092 0.908 29 H 0.091 0.909 30 H 0.087 0.913 31 H 0.145 0.855 32 H 0.149 0.851 33 H 0.149 0.851 34 H 0.170 0.830 35 H 0.180 0.820 36 H 0.346 0.654 37 H 0.346 0.654 38 H 0.180 0.820 39 H 0.170 0.830 40 H 0.087 0.913 41 H 0.087 0.913 42 H 0.084 0.916 43 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.217 -34.000 -3.907 34.619 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 -0.587 6.587 2 C 0.328 3.672 3 O -0.606 6.606 4 C -0.081 4.081 5 O -0.263 6.263 6 C 0.013 3.987 7 C -0.154 4.154 8 C -0.172 4.172 9 C -0.079 4.079 10 N 0.002 4.998 11 H 0.261 0.739 12 H 0.259 0.741 13 C -0.079 4.079 14 C -0.158 4.158 15 C -0.070 4.070 16 C -0.124 4.124 17 C 0.309 3.691 18 O -0.466 6.466 19 O -0.465 6.465 20 C -0.123 4.123 21 C -0.070 4.070 22 C -0.174 4.174 23 C -0.181 4.181 24 H 0.065 0.935 25 H 0.063 0.937 26 H 0.075 0.925 27 H 0.103 0.897 28 H 0.111 0.889 29 H 0.109 0.891 30 H 0.106 0.894 31 H 0.163 0.837 32 H 0.167 0.833 33 H 0.167 0.833 34 H 0.188 0.812 35 H 0.197 0.803 36 H 0.183 0.817 37 H 0.183 0.817 38 H 0.197 0.803 39 H 0.188 0.812 40 H 0.106 0.894 41 H 0.106 0.894 42 H 0.102 0.898 43 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges 4.062 -32.135 -4.179 32.659 hybrid contribution 1.786 -2.752 0.176 3.285 sum 5.847 -34.886 -4.003 35.599 Atomic orbital electron populations 1.90669 1.17493 1.89978 1.60552 1.18019 0.86743 0.85165 0.77257 1.90736 1.74161 1.32370 1.63323 1.24173 0.94101 0.91226 0.98636 1.88227 1.32406 1.11231 1.94399 1.22079 0.96061 0.87321 0.93249 1.21526 0.99640 0.90337 1.03847 1.22069 1.04037 1.00374 0.90697 1.23844 1.01132 0.79213 1.03728 1.44664 1.20607 1.17883 1.16610 0.73944 0.74129 1.22560 1.08695 0.94733 0.81949 1.19902 0.94265 0.94075 1.07604 1.21198 1.01189 0.87552 0.97108 1.21702 0.91643 0.99986 0.99051 1.29082 0.84548 0.56461 0.98969 1.93423 1.28381 1.25352 1.99493 1.93427 1.28502 1.25121 1.99440 1.21709 1.05300 0.86370 0.98966 1.21209 0.93360 0.95507 0.96953 1.22125 0.98628 0.95891 1.00737 1.22089 1.02566 0.93442 1.00010 0.93528 0.93714 0.92502 0.89734 0.88931 0.89058 0.89424 0.83706 0.83297 0.83334 0.81245 0.80318 0.81707 0.81680 0.80302 0.81234 0.89445 0.89442 0.89764 0.89504 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 65. 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 -17.82 17.40 -26.63 -0.46 -18.28 16 2 C 0.49 11.42 8.13 36.01 0.29 11.71 16 3 O -0.69 -18.45 18.00 -20.23 -0.36 -18.81 16 4 C 0.00 -0.03 6.31 36.01 0.23 0.19 16 5 O -0.34 -3.08 9.52 -55.08 -0.52 -3.60 16 6 C 0.07 -0.13 2.61 -26.73 -0.07 -0.20 16 7 C -0.12 0.74 5.57 -26.73 -0.15 0.59 16 8 C -0.13 2.03 5.42 -26.73 -0.14 1.89 16 9 C 0.02 -0.44 2.28 -67.71 -0.15 -0.59 16 10 N -0.51 12.77 1.57 -107.99 -0.17 12.60 16 11 H 0.43 -11.76 8.60 -39.29 -0.34 -12.10 16 12 H 0.43 -11.37 8.59 -39.29 -0.34 -11.71 16 13 C 0.04 -1.01 5.22 -4.98 -0.03 -1.03 16 14 C -0.16 3.18 5.36 -104.53 -0.56 2.62 16 15 C -0.05 0.93 9.68 -39.63 -0.38 0.55 16 16 C -0.11 1.31 9.75 -39.25 -0.38 0.93 16 17 C 0.32 -2.81 9.80 -38.72 -0.38 -3.19 16 18 O -0.64 -0.49 17.25 -57.73 -1.00 -1.49 16 19 O -0.64 -0.53 17.25 -57.73 -1.00 -1.53 16 20 C -0.11 1.29 9.75 -39.25 -0.38 0.91 16 21 C -0.05 0.92 9.68 -39.63 -0.38 0.53 16 22 C -0.14 2.08 4.99 -26.70 -0.13 1.95 16 23 C -0.14 0.90 5.54 -26.70 -0.15 0.75 16 24 H 0.05 0.52 8.08 -51.93 -0.42 0.10 16 25 H 0.04 0.47 7.87 -51.93 -0.41 0.06 16 26 H 0.06 -0.15 7.79 -51.93 -0.40 -0.55 16 27 H 0.08 -0.48 8.14 -51.93 -0.42 -0.90 16 28 H 0.09 -0.35 8.14 -51.93 -0.42 -0.77 16 29 H 0.09 -1.56 8.14 -51.93 -0.42 -1.98 16 30 H 0.09 -1.38 8.14 -51.93 -0.42 -1.80 16 31 H 0.15 -2.90 8.09 -51.93 -0.42 -3.32 16 32 H 0.15 -3.58 6.23 -51.93 -0.32 -3.91 16 33 H 0.15 -3.69 8.05 -51.93 -0.42 -4.11 16 34 H 0.17 -3.56 8.06 -52.48 -0.42 -3.98 16 35 H 0.18 -1.97 7.77 -52.49 -0.41 -2.38 16 36 H 0.35 -0.43 8.90 45.56 0.41 -0.02 16 37 H 0.35 -0.42 8.90 45.56 0.41 -0.01 16 38 H 0.18 -1.93 7.77 -52.49 -0.41 -2.34 16 39 H 0.17 -3.48 8.06 -52.48 -0.42 -3.90 16 40 H 0.09 -1.40 8.14 -51.93 -0.42 -1.82 16 41 H 0.09 -1.54 6.40 -51.93 -0.33 -1.87 16 42 H 0.08 -0.46 8.14 -51.93 -0.42 -0.88 16 43 H 0.09 -0.30 7.87 -51.93 -0.41 -0.71 16 LS Contribution 356.96 15.07 5.38 5.38 Total: 0.00 -58.92 356.96 -8.11 -67.03 By element: Atomic # 1 Polarization: -51.72 SS G_CDS: -7.20 Total: -58.92 kcal Atomic # 6 Polarization: 20.39 SS G_CDS: -2.78 Total: 17.61 kcal Atomic # 7 Polarization: 12.77 SS G_CDS: -0.17 Total: 12.60 kcal Atomic # 8 Polarization: -40.37 SS G_CDS: -3.34 Total: -43.71 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -58.92 -8.11 -67.03 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. REAL300018491458.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 124.175 kcal (2) G-P(sol) polarization free energy of solvation -58.924 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 65.251 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.109 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -67.033 kcal (6) G-S(sol) free energy of system = (1) + (5) 57.141 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.99 seconds