Wall clock time and date at job start Tue Jan 14 2020 11:22:19 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 C 2 2 C 1.52997 * 1 3 3 C 1.50698 * 109.52530 * 2 1 4 4 O 1.21921 * 120.00381 * 120.08663 * 3 2 1 5 5 O 1.21924 * 120.00006 * 300.07740 * 3 2 1 6 6 C 1.53040 * 109.49578 * 239.91677 * 2 1 3 7 7 C 1.53354 * 109.60953 * 301.42231 * 6 2 1 8 8 C 1.53190 * 109.14894 * 298.71174 * 7 6 2 9 9 N 1.46923 * 108.89180 * 54.57433 * 8 7 6 10 10 C 1.34783 * 120.62670 * 126.29873 * 9 8 7 11 11 O 1.21580 * 119.99533 * 174.95045 * 10 9 8 12 12 N 1.34771 * 120.00316 * 354.94567 * 10 9 8 13 13 C 1.39182 * 120.00660 * 185.59598 * 12 10 9 14 14 C 1.35170 * 120.00518 * 34.48884 * 13 12 10 15 15 C 1.40119 * 122.27862 * 179.71317 * 14 13 12 16 16 C 1.34675 * 122.50852 * 0.57279 * 15 14 13 17 17 C 1.47648 * 120.34785 * 359.73226 * 16 15 14 18 18 C 1.48114 * 117.50321 * 359.97438 * 17 16 15 19 19 N 1.32246 * 116.67623 * 179.97438 * 18 17 16 20 Xx 1.67122 * 100.49842 * 359.97438 * 19 18 17 21 20 N 1.32733 * 125.96548 * 179.97438 * 17 16 15 22 21 C 1.46926 * 118.74371 * 306.31946 * 9 8 7 23 22 H 1.09005 * 109.47013 * 299.91832 * 1 2 3 24 23 H 1.09000 * 109.47106 * 59.92276 * 1 2 3 25 24 H 1.09005 * 109.47269 * 179.97438 * 1 2 3 26 25 H 1.09002 * 109.46265 * 61.43498 * 6 2 1 27 26 H 1.09004 * 109.46281 * 181.40852 * 6 2 1 28 27 H 1.09000 * 109.68288 * 178.74280 * 7 6 2 29 28 H 1.09001 * 109.47167 * 58.55016 * 7 6 2 30 29 H 1.09002 * 109.58934 * 294.71723 * 8 7 6 31 30 H 1.09000 * 109.58631 * 174.43496 * 8 7 6 32 31 H 0.97005 * 119.99730 * 5.60396 * 12 10 9 33 32 H 1.07999 * 118.85961 * 359.97438 * 14 13 12 34 33 H 1.08006 * 118.75093 * 180.30175 * 15 14 13 35 34 H 1.07998 * 119.82671 * 179.74535 * 16 15 14 36 35 H 1.08995 * 109.58696 * 173.39505 * 22 9 8 37 36 H 1.08994 * 109.58471 * 293.82366 * 22 9 8 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0336 1.4203 0.0000 4 8 2.7363 1.8180 0.9136 5 8 1.7386 2.1717 -0.9137 6 6 2.0407 -0.7231 -1.2483 7 6 1.5025 -2.1590 -1.2677 8 6 2.0139 -2.9041 -0.0307 9 7 1.6516 -2.1382 1.1695 10 6 0.9740 -2.7218 2.1779 11 8 0.7601 -2.1051 3.2036 12 7 0.5336 -3.9890 2.0493 13 6 -0.2649 -4.5524 3.0403 14 6 -1.1503 -3.7839 3.7131 15 6 -1.9814 -4.3024 4.7150 16 6 -1.9483 -5.5970 5.0848 17 6 -1.0181 -6.5368 4.4280 18 6 -0.1403 -5.9986 3.3633 19 7 0.6866 -6.8543 2.7865 20 7 -0.8923 -7.8292 4.7031 21 6 2.0414 -0.7238 1.2496 22 1 -0.3633 0.5126 0.8908 23 1 -0.3633 0.5150 -0.8893 24 1 -0.3634 -1.0277 -0.0005 25 1 1.6987 -0.1959 -2.1389 26 1 3.1305 -0.7447 -1.2352 27 1 1.8474 -2.6682 -2.1676 28 1 0.4128 -2.1388 -1.2556 29 1 3.0979 -3.0044 -0.0867 30 1 1.5574 -3.8928 0.0150 31 1 0.7732 -4.5086 1.2659 32 1 -1.2226 -2.7349 3.4670 33 1 -2.6718 -3.6376 5.2129 34 1 -2.6058 -5.9496 5.8656 35 1 1.6008 -0.2731 2.1389 36 1 3.1275 -0.6463 1.2980 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458627.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:22:19 Heat of formation + Delta-G solvation = 59.646286 kcal Electronic energy + Delta-G solvation = -24907.566504 eV Core-core repulsion = 21124.873166 eV Total energy + Delta-G solvation = -3782.693337 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 7.20 seconds Orbital eigenvalues (eV) -41.06830 -39.28174 -38.12987 -36.33417 -35.32781 -34.39212 -33.09859 -32.32086 -31.73718 -31.13315 -28.81284 -26.47073 -25.86116 -24.99621 -23.07493 -22.02414 -21.31413 -20.34650 -19.32349 -18.22212 -17.39930 -16.82748 -16.21619 -15.92771 -15.45772 -15.01572 -14.52786 -14.29450 -14.18439 -13.99234 -13.81302 -13.63583 -13.23795 -13.05721 -12.90308 -12.54121 -12.38743 -12.23722 -12.03147 -11.59263 -11.55938 -11.18858 -11.14038 -10.77696 -10.59398 -10.29932 -10.17769 -10.04469 -9.75859 -8.45871 -8.26892 -8.06155 -7.64788 -7.52661 -6.98601 -1.95283 -0.52010 1.36655 1.65156 2.30947 2.90400 3.24671 3.46515 3.69653 4.11296 4.27473 4.72104 4.77957 4.84846 5.08635 5.13890 5.25028 5.40103 5.55528 5.57736 5.67146 5.70792 5.80120 5.85811 5.91963 6.06082 6.10638 6.14024 6.18040 6.26813 6.40424 6.47375 6.57951 6.60081 6.62281 6.67311 6.74551 7.03418 7.13670 7.14802 7.73394 8.38598 10.53538 10.91905 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.030128 B = 0.004543 C = 0.004225 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 929.136805 B = 6161.400786 C = 6625.280402 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.115 4.115 2 C -0.144 4.144 3 C 0.507 3.493 4 O -0.694 6.694 5 O -0.692 6.692 6 C -0.093 4.093 7 C -0.136 4.136 8 C 0.108 3.892 9 N -0.609 5.609 10 C 0.704 3.296 11 O -0.561 6.561 12 N -0.672 5.672 13 C 0.235 3.765 14 C -0.132 4.132 15 C -0.014 4.014 16 C -0.116 4.116 17 C 0.189 3.811 18 C 0.151 3.849 19 N -0.370 5.370 20 N -0.308 5.308 21 C 0.158 3.842 22 H 0.045 0.955 23 H 0.056 0.944 24 H 0.039 0.961 25 H 0.071 0.929 26 H 0.056 0.944 27 H 0.071 0.929 28 H 0.070 0.930 29 H 0.074 0.926 30 H 0.066 0.934 31 H 0.411 0.589 32 H 0.162 0.838 33 H 0.153 0.847 34 H 0.164 0.836 35 H 0.094 0.906 36 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.816 -15.865 4.888 19.286 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 C -0.172 4.172 2 C -0.147 4.147 3 C 0.342 3.658 4 O -0.609 6.609 5 O -0.608 6.608 6 C -0.131 4.131 7 C -0.174 4.174 8 C -0.015 4.015 9 N -0.344 5.344 10 C 0.406 3.594 11 O -0.437 6.437 12 N -0.321 5.321 13 C 0.129 3.871 14 C -0.159 4.159 15 C -0.038 4.038 16 C -0.142 4.142 17 C -0.041 4.041 18 C -0.084 4.084 19 N -0.127 5.127 20 N -0.065 5.065 21 C 0.037 3.963 22 H 0.064 0.936 23 H 0.075 0.925 24 H 0.058 0.942 25 H 0.089 0.911 26 H 0.075 0.925 27 H 0.090 0.910 28 H 0.088 0.912 29 H 0.092 0.908 30 H 0.084 0.916 31 H 0.250 0.750 32 H 0.179 0.821 33 H 0.171 0.829 34 H 0.181 0.819 35 H 0.113 0.887 36 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges -8.597 -17.450 5.173 20.129 hybrid contribution -0.172 -0.062 -0.372 0.415 sum -8.769 -17.512 4.801 20.165 Atomic orbital electron populations 1.21532 0.94659 0.99401 1.01634 1.22206 0.96738 1.02268 0.93520 1.17884 0.79546 0.84545 0.83868 1.90646 1.47443 1.79001 1.43854 1.90626 1.67985 1.58102 1.44044 1.21348 0.99892 0.93071 0.98756 1.22060 1.01647 0.97402 0.96292 1.21715 1.00688 0.93580 0.85542 1.47638 1.56967 1.13232 1.16607 1.15759 0.79022 0.80333 0.84290 1.90954 1.62236 1.62764 1.27720 1.42839 1.53025 1.14469 1.21750 1.17485 0.91797 0.85465 0.92359 1.20819 0.94467 1.02172 0.98455 1.20911 0.95144 0.94495 0.93249 1.21718 1.01288 0.90535 1.00656 1.26363 0.95100 0.95031 0.87623 1.25098 0.98274 0.93681 0.91335 1.87825 0.95593 1.14922 1.14334 1.87961 0.92760 1.09686 1.16068 1.21567 0.99977 0.74816 0.99913 0.93562 0.92513 0.94218 0.91065 0.92509 0.91046 0.91151 0.90788 0.91600 0.74987 0.82087 0.82905 0.81863 0.88717 0.90951 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 160. 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 C -0.11 -2.38 7.90 37.16 0.29 -2.09 16 2 C -0.14 -3.31 0.69 -155.54 -0.11 -3.41 16 3 C 0.51 15.77 6.72 36.00 0.24 16.01 16 4 O -0.69 -23.72 16.82 -20.23 -0.34 -24.06 16 5 O -0.69 -23.69 17.65 -20.23 -0.36 -24.05 16 6 C -0.09 -1.79 4.64 -26.53 -0.12 -1.91 16 7 C -0.14 -1.87 5.77 -26.45 -0.15 -2.02 16 8 C 0.11 1.39 6.42 -3.71 -0.02 1.37 16 9 N -0.61 -9.96 2.41 -178.51 -0.43 -10.39 16 10 C 0.70 11.15 7.98 -86.92 -0.69 10.45 16 11 O -0.56 -10.40 13.52 5.29 0.07 -10.33 16 12 N -0.67 -8.36 5.25 -12.63 -0.07 -8.43 16 13 C 0.23 2.71 6.47 -81.29 -0.53 2.19 16 14 C -0.13 -1.29 8.50 -39.97 -0.34 -1.63 16 15 C -0.01 -0.09 9.83 -40.14 -0.39 -0.48 16 16 C -0.12 -0.77 10.27 -37.00 -0.38 -1.15 16 17 C 0.19 2.04 7.36 -79.58 -0.59 1.46 16 18 C 0.15 1.86 7.34 -79.31 -0.58 1.27 16 19 N -0.37 -5.35 19.00 35.14 0.67 -4.68 16 20 N -0.31 -3.98 19.05 34.97 0.67 -3.31 16 21 C 0.16 3.34 4.45 -3.71 -0.02 3.33 16 22 H 0.05 0.99 8.14 -51.93 -0.42 0.57 16 23 H 0.06 1.21 8.09 -51.93 -0.42 0.79 16 24 H 0.04 0.69 5.97 -51.93 -0.31 0.38 16 25 H 0.07 1.46 8.06 -51.93 -0.42 1.04 16 26 H 0.06 1.10 8.14 -51.93 -0.42 0.68 16 27 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 28 H 0.07 0.96 6.34 -51.93 -0.33 0.63 16 29 H 0.07 0.91 8.14 -51.93 -0.42 0.49 16 30 H 0.07 0.64 5.57 -51.93 -0.29 0.35 16 31 H 0.41 4.39 6.28 -40.82 -0.26 4.13 16 32 H 0.16 1.81 6.32 -52.49 -0.33 1.48 16 33 H 0.15 0.44 8.06 -52.48 -0.42 0.02 16 34 H 0.16 0.59 8.06 -52.49 -0.42 0.17 16 35 H 0.09 2.21 7.03 -51.93 -0.37 1.85 16 36 H 0.07 1.61 7.95 -51.93 -0.41 1.20 16 LS Contribution 298.33 15.07 4.50 4.50 Total: -1.00 -38.88 298.33 -4.35 -43.23 By element: Atomic # 1 Polarization: 19.83 SS G_CDS: -5.67 Total: 14.16 kcal Atomic # 6 Polarization: 26.75 SS G_CDS: -3.39 Total: 23.37 kcal Atomic # 7 Polarization: -27.64 SS G_CDS: 0.84 Total: -26.81 kcal Atomic # 8 Polarization: -57.82 SS G_CDS: -0.63 Total: -58.45 kcal Total LS contribution 4.50 Total: 4.50 kcal Total: -38.88 -4.35 -43.23 kcal The number of atoms in the molecule is 36 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. REAL300013458627.mol2 37 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 102.878 kcal (2) G-P(sol) polarization free energy of solvation -38.879 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 63.999 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.353 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.232 kcal (6) G-S(sol) free energy of system = (1) + (5) 59.646 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.20 seconds