Wall clock time and date at job start Mon Jan 13 2020 18:49:21 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 1.21278 * 1 3 3 C 1.50703 * 119.99985 * 2 1 4 4 C 1.53000 * 109.46912 * 359.97438 * 3 2 1 5 5 C 1.50706 * 109.46735 * 180.02562 * 4 3 2 6 6 C 1.38064 * 120.13710 * 264.99386 * 5 4 3 7 7 C 1.38403 * 120.05063 * 179.97438 * 6 5 4 8 8 C 1.38360 * 120.38221 * 0.02562 * 7 6 5 9 9 C 1.37973 * 120.07505 * 359.97438 * 8 7 6 10 10 C 1.39084 * 120.14533 * 84.72366 * 5 4 3 11 Xx 1.57030 * 132.97208 * 0.58773 * 10 5 4 12 11 O 1.41996 * 126.48113 * 359.40663 * 11 10 5 13 12 O 1.42111 * 107.04150 * 179.60042 * 11 10 5 14 13 C 1.42659 * 108.78508 * 359.80858 * 13 11 10 15 14 N 1.34777 * 119.99854 * 179.97438 * 2 1 3 16 15 C 1.46496 * 120.00271 * 0.02562 * 15 2 1 17 16 C 1.50701 * 109.47174 * 179.97438 * 16 15 2 18 17 N 1.28811 * 124.76620 * 89.99688 * 17 16 15 19 18 C 1.32487 * 117.12249 * 179.97438 * 18 17 16 20 19 C 1.48453 * 122.95390 * 180.02562 * 19 18 17 21 20 N 1.32862 * 126.66403 * 179.66765 * 20 19 18 22 21 N 1.28923 * 107.55145 * 179.83229 * 21 20 19 23 22 N 1.28738 * 109.11165 * 0.43411 * 22 21 20 24 23 N 1.28925 * 109.10880 * 359.72587 * 23 22 21 25 24 C 1.34763 * 114.09803 * 0.02562 * 19 18 17 26 25 S 1.70917 * 124.76074 * 269.69675 * 17 16 15 27 26 H 1.09002 * 109.47152 * 239.99552 * 3 2 1 28 27 H 1.09001 * 109.46980 * 119.99652 * 3 2 1 29 28 H 1.09001 * 109.47194 * 299.99742 * 4 3 2 30 29 H 1.08992 * 109.47399 * 59.99914 * 4 3 2 31 30 H 1.07996 * 119.97584 * 0.02562 * 6 5 4 32 31 H 1.08000 * 119.80522 * 180.02562 * 7 6 5 33 32 H 1.08004 * 119.96440 * 179.97438 * 8 7 6 34 33 H 0.96697 * 113.99931 * 180.20026 * 12 11 10 35 34 H 1.08998 * 109.50724 * 240.01908 * 14 13 11 36 35 H 1.09004 * 109.46853 * 119.96756 * 14 13 11 37 36 H 0.97005 * 119.99463 * 180.02562 * 15 2 1 38 37 H 1.09002 * 109.47021 * 299.99722 * 16 15 2 39 38 H 1.09001 * 109.47001 * 59.99554 * 16 15 2 40 39 H 1.08000 * 126.06263 * 180.02562 * 25 19 18 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 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 6 1.7256 3.7731 -0.0013 6 6 1.9819 4.4262 1.1879 7 6 2.6746 5.6244 1.1852 8 6 3.1139 6.1761 -0.0051 9 6 2.8635 5.5324 -1.1995 10 6 2.1707 4.3221 -1.1992 11 8 1.4192 2.6839 -3.1702 12 8 2.7024 4.8491 -3.4867 13 6 3.2046 5.8701 -2.6262 14 7 1.8866 -1.1672 0.0005 15 6 1.1542 -2.4359 0.0005 16 6 2.1335 -3.5814 0.0005 17 7 2.6109 -4.1396 1.0587 18 6 3.4638 -5.1380 0.8825 19 6 4.0911 -5.8726 2.0097 20 7 4.9473 -6.8845 1.9185 21 7 5.2585 -7.2397 3.1182 22 7 4.6239 -6.4962 3.9559 23 7 3.9010 -5.6496 3.3056 24 6 3.7118 -5.4281 -0.4100 25 16 2.7611 -4.3269 -1.4036 26 1 2.5930 1.3628 -0.8900 27 1 2.5929 1.3629 0.8900 28 1 0.3457 2.4101 -0.8909 29 1 0.3450 2.4105 0.8890 30 1 1.6424 4.0013 2.1209 31 1 2.8732 6.1316 2.1178 32 1 3.6535 7.1117 0.0007 33 1 1.4549 2.5772 -4.1306 34 1 2.7518 6.8253 -2.8918 35 1 4.2870 5.9376 -2.7357 36 1 2.8567 -1.1672 0.0009 37 1 0.5272 -2.4935 0.8903 38 1 0.5278 -2.4938 -0.8897 39 1 4.3724 -6.2019 -0.7724 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300020207967.mol2 40 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 18:49:21 Heat of formation + Delta-G solvation = 202.269823 kcal Electronic energy + Delta-G solvation = -28908.995678 eV Core-core repulsion = 24408.689466 eV Total energy + Delta-G solvation = -4500.306212 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.099 amu Computer time = 4.51 seconds Orbital eigenvalues (eV) -41.18632 -40.66530 -39.90067 -39.16124 -35.89021 -35.13443 -34.37440 -32.44784 -31.67419 -31.29108 -30.78136 -30.51383 -28.94841 -27.41894 -26.12325 -25.19006 -23.76996 -22.35845 -21.39709 -21.02322 -20.63358 -20.49011 -19.25529 -17.84604 -17.19094 -16.75099 -16.68878 -16.19993 -15.77361 -15.38318 -15.30442 -15.12737 -14.89989 -14.56948 -14.42988 -14.25484 -14.03197 -13.87692 -13.60661 -13.54163 -13.26791 -13.18866 -12.88782 -12.47573 -12.29644 -12.25089 -11.95593 -11.50073 -11.41904 -10.90076 -10.36822 -10.28256 -10.19266 -9.95711 -9.44055 -9.40322 -9.26914 -9.21414 -9.14719 -9.14472 -9.11807 -8.53320 -8.52197 -7.44857 -5.92701 -2.31374 0.03937 0.11220 0.85606 1.54502 1.92648 2.46478 2.47542 2.71095 3.17624 3.50294 3.58452 3.86379 4.03247 4.04696 4.14281 4.35457 4.38258 4.53242 4.63048 4.68254 4.72478 4.84647 4.99816 5.07275 5.10113 5.11800 5.19394 5.25832 5.32784 5.34704 5.54475 5.57341 5.58194 5.63776 5.71938 5.81915 6.11662 6.14703 6.31884 6.99617 7.10962 7.26946 7.75958 7.78471 8.00289 8.12141 8.38695 11.16057 Molecular weight = 358.10amu Principal moments of inertia in cm(-1) A = 0.013838 B = 0.001971 C = 0.001871 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2022.857920 B =14199.946797 C =14960.299952 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.539 6.539 2 C 0.522 3.478 3 C -0.136 4.136 4 C -0.068 4.068 5 C -0.078 4.078 6 C -0.084 4.084 7 C -0.096 4.096 8 C -0.103 4.103 9 C -0.078 4.078 10 C 0.258 3.742 11 O -0.542 6.542 12 O -0.461 6.461 13 C 0.091 3.909 14 N -0.722 5.722 15 C 0.207 3.793 16 C 0.009 3.991 17 N -0.421 5.421 18 C 0.193 3.807 19 C 0.106 3.894 20 N -0.365 5.365 21 N -0.187 5.187 22 N -0.190 5.190 23 N -0.348 5.348 24 C -0.227 4.227 25 S 0.112 5.888 26 H 0.102 0.898 27 H 0.100 0.900 28 H 0.101 0.899 29 H 0.096 0.904 30 H 0.165 0.835 31 H 0.153 0.847 32 H 0.161 0.839 33 H 0.354 0.646 34 H 0.069 0.931 35 H 0.069 0.931 36 H 0.405 0.595 37 H 0.099 0.901 38 H 0.090 0.910 39 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.936 29.547 -9.109 31.311 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 -0.416 6.416 2 C 0.308 3.692 3 C -0.176 4.176 4 C -0.106 4.106 5 C -0.079 4.079 6 C -0.101 4.101 7 C -0.114 4.114 8 C -0.121 4.121 9 C -0.078 4.078 10 C 0.243 3.757 11 O -0.375 6.375 12 O -0.401 6.401 13 C 0.009 3.991 14 N -0.375 5.375 15 C 0.080 3.920 16 C -0.271 4.271 17 N -0.137 5.137 18 C 0.060 3.940 19 C -0.174 4.174 20 N -0.232 5.232 21 N -0.178 5.178 22 N -0.181 5.181 23 N -0.213 5.213 24 C -0.370 4.370 25 S 0.364 5.636 26 H 0.120 0.880 27 H 0.118 0.882 28 H 0.120 0.880 29 H 0.115 0.885 30 H 0.182 0.818 31 H 0.171 0.829 32 H 0.178 0.822 33 H 0.191 0.809 34 H 0.086 0.914 35 H 0.087 0.913 36 H 0.240 0.760 37 H 0.117 0.883 38 H 0.108 0.892 39 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges -5.741 29.244 -8.260 30.925 hybrid contribution 0.610 -0.463 -1.006 1.264 sum -5.131 28.781 -9.265 30.668 Atomic orbital electron populations 1.90724 1.13801 1.87620 1.49465 1.20413 0.88104 0.85032 0.75650 1.21649 0.99153 0.91461 1.05382 1.20454 0.96700 0.86842 1.06561 1.20652 0.99823 1.00107 0.87305 1.21288 0.99097 0.94940 0.94815 1.21525 0.95684 0.95090 0.99086 1.21092 1.00851 1.01057 0.89115 1.23308 0.96476 0.89722 0.98325 1.30701 1.01021 0.85441 0.58526 1.93488 1.78962 1.39151 1.25877 1.94966 1.78373 1.37725 1.29062 1.20591 0.98903 0.94867 0.84736 1.45988 1.10805 1.05054 1.75667 1.19655 0.90449 0.77499 1.04406 1.26646 1.05228 1.03815 0.91409 1.66059 1.08914 1.07974 1.30706 1.17259 0.94279 0.92407 0.90048 1.22682 1.04113 1.00015 0.90615 1.74874 1.15719 1.13214 1.19434 1.77958 1.22548 1.23469 0.93782 1.77996 1.08799 1.04582 1.26755 1.75014 1.21529 1.22115 1.02680 1.27022 1.08092 1.06837 0.95002 1.83668 1.39054 1.28318 1.12560 0.87977 0.88216 0.88017 0.88533 0.81778 0.82918 0.82181 0.80867 0.91361 0.91342 0.76028 0.88304 0.89178 0.79824 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -8.07 15.98 5.56 0.09 -7.99 16 2 C 0.52 6.12 7.83 -10.98 -0.09 6.04 16 3 C -0.14 -1.13 5.68 -27.88 -0.16 -1.29 16 4 C -0.07 -0.55 4.62 -27.88 -0.13 -0.68 16 5 C -0.08 -0.50 5.16 -104.37 -0.54 -1.04 16 6 C -0.08 -0.27 9.69 -39.58 -0.38 -0.66 16 7 C -0.10 -0.19 10.04 -39.48 -0.40 -0.59 16 8 C -0.10 -0.30 10.04 -39.63 -0.40 -0.70 16 9 C -0.08 -0.51 6.31 -104.35 -0.66 -1.16 16 10 C 0.26 2.24 9.97 -38.81 -0.39 1.86 16 11 O -0.54 -7.51 17.75 -56.57 -1.00 -8.52 16 12 O -0.46 -6.49 15.05 -56.57 -0.85 -7.34 16 13 C 0.09 0.78 7.74 35.92 0.28 1.06 16 14 N -0.72 -8.45 5.55 -61.47 -0.34 -8.79 16 15 C 0.21 2.76 6.25 -5.20 -0.03 2.72 16 16 C 0.01 0.14 6.73 -13.54 -0.09 0.05 16 17 N -0.42 -8.86 10.55 -8.41 -0.09 -8.95 16 18 C 0.19 4.48 6.72 -84.61 -0.57 3.91 16 19 C 0.11 3.04 8.14 -156.42 -1.27 1.77 16 20 N -0.37 -10.91 12.37 32.14 0.40 -10.51 16 21 N -0.19 -5.86 13.45 60.35 0.81 -5.04 16 22 N -0.19 -6.04 13.45 60.35 0.81 -5.22 16 23 N -0.35 -10.78 12.46 32.14 0.40 -10.38 16 24 C -0.23 -4.28 11.12 29.50 0.33 -3.95 16 25 S 0.11 1.59 23.16 -107.50 -2.49 -0.90 16 26 H 0.10 0.87 8.14 -51.93 -0.42 0.45 16 27 H 0.10 0.60 8.14 -51.93 -0.42 0.18 16 28 H 0.10 1.10 7.30 -51.93 -0.38 0.72 16 29 H 0.10 0.68 8.01 -51.93 -0.42 0.26 16 30 H 0.16 0.17 8.06 -52.49 -0.42 -0.25 16 31 H 0.15 -0.12 8.06 -52.49 -0.42 -0.55 16 32 H 0.16 0.02 8.06 -52.48 -0.42 -0.40 16 33 H 0.35 4.02 9.30 45.56 0.42 4.44 16 34 H 0.07 0.48 8.14 -51.93 -0.42 0.06 16 35 H 0.07 0.49 8.14 -51.93 -0.42 0.07 16 36 H 0.41 4.23 8.46 -40.82 -0.35 3.88 16 37 H 0.10 1.42 8.14 -51.93 -0.42 1.00 16 38 H 0.09 1.08 8.14 -51.93 -0.42 0.65 16 39 H 0.18 3.29 8.06 -52.49 -0.42 2.87 16 LS Contribution 369.96 15.07 5.58 5.58 Total: -1.00 -41.22 369.96 -6.13 -47.35 By element: Atomic # 1 Polarization: 18.32 SS G_CDS: -4.95 Total: 13.37 kcal Atomic # 6 Polarization: 11.83 SS G_CDS: -4.49 Total: 7.34 kcal Atomic # 7 Polarization: -50.89 SS G_CDS: 1.99 Total: -48.90 kcal Atomic # 8 Polarization: -22.07 SS G_CDS: -1.77 Total: -23.84 kcal Atomic # 16 Polarization: 1.59 SS G_CDS: -2.49 Total: -0.90 kcal Total LS contribution 5.58 Total: 5.58 kcal Total: -41.22 -6.13 -47.35 kcal The number of atoms in the molecule is 39 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. REAL300020207967.mol2 40 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 249.618 kcal (2) G-P(sol) polarization free energy of solvation -41.220 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.398 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.128 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.348 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.270 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.51 seconds