Wall clock time and date at job start Fri Jan 17 2020 00:11:53 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 1.21921 * 1 3 3 O 1.21922 * 120.00207 * 2 1 4 4 C 1.50698 * 119.99731 * 179.97438 * 2 1 3 5 5 C 1.53001 * 112.90955 * 22.86621 * 4 2 1 6 6 C 1.52999 * 109.47241 * 66.02346 * 5 4 2 7 7 C 1.52996 * 109.46968 * 185.26957 * 6 5 4 8 8 C 1.53007 * 109.46755 * 179.97438 * 7 6 5 9 9 N 1.46906 * 109.47072 * 179.97438 * 8 7 6 10 10 H 1.00899 * 109.46917 * 300.00467 * 9 8 7 11 11 H 1.00898 * 109.47173 * 59.99707 * 9 8 7 12 12 C 1.46891 * 109.47195 * 180.02562 * 9 8 7 13 13 C 1.50697 * 109.47251 * 180.02562 * 12 9 8 14 14 C 1.38351 * 119.93782 * 269.71895 * 13 12 9 15 15 C 1.38393 * 120.24763 * 179.76067 * 14 13 12 16 16 C 1.37958 * 120.11644 * 0.51976 * 15 14 13 17 17 C 1.39412 * 119.88020 * 359.73597 * 16 15 14 18 Xx 1.56992 * 120.12214 * 179.97438 * 17 16 15 19 18 O 1.42003 * 120.00012 * 180.02562 * 18 17 16 20 19 O 1.41999 * 120.00257 * 0.02562 * 18 17 16 21 20 C 1.38000 * 119.94122 * 89.99655 * 13 12 9 22 21 C 1.53788 * 113.61682 * 154.11546 * 4 2 1 23 22 C 1.53783 * 87.17383 * 89.15564 * 22 4 2 24 23 C 1.53789 * 87.07780 * 25.39556 * 23 22 4 25 24 H 1.08994 * 109.47384 * 186.02866 * 5 4 2 26 25 H 1.09008 * 109.46626 * 306.02812 * 5 4 2 27 26 H 1.09000 * 109.47191 * 305.27072 * 6 5 4 28 27 H 1.09004 * 109.47109 * 65.26802 * 6 5 4 29 28 H 1.08994 * 109.47239 * 299.99676 * 7 6 5 30 29 H 1.09000 * 109.47250 * 60.00492 * 7 6 5 31 30 H 1.08994 * 109.47049 * 299.99873 * 8 7 6 32 31 H 1.09000 * 109.46773 * 60.00282 * 8 7 6 33 32 H 1.09000 * 109.46960 * 300.00053 * 12 9 8 34 33 H 1.09004 * 109.47430 * 59.99837 * 12 9 8 35 34 H 1.08002 * 119.87510 * 0.02562 * 14 13 12 36 35 H 1.07993 * 119.94174 * 180.23584 * 15 14 13 37 36 H 1.07999 * 120.05843 * 179.76693 * 16 15 14 38 37 H 0.96701 * 113.99780 * 179.97438 * 19 18 17 39 38 H 0.96697 * 114.00690 * 180.02562 * 20 18 17 40 39 H 1.07993 * 120.06003 * 359.95464 * 21 13 12 41 40 H 1.09007 * 113.61029 * 334.56832 * 22 4 2 42 41 H 1.08993 * 113.61468 * 203.75341 * 22 4 2 43 42 H 1.09001 * 113.61286 * 139.93922 * 23 22 4 44 43 H 1.09001 * 113.61780 * 270.76436 * 23 22 4 45 44 H 1.08994 * 113.61500 * 89.11237 * 24 23 22 46 45 H 1.09007 * 113.60898 * 219.93305 * 24 23 22 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 1.0558 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 1.1458 -2.4704 -0.5465 6 6 0.8617 -2.2409 -2.0323 7 6 -0.0735 -3.3365 -2.5478 8 6 -0.3581 -3.1066 -4.0335 9 7 -1.2556 -4.1589 -4.5288 10 1 -0.8179 -5.0597 -4.4055 11 1 -2.1220 -4.1326 -4.0123 12 6 -1.5284 -3.9385 -5.9552 13 6 -2.4495 -5.0177 -6.4631 14 6 -1.9229 -6.1849 -6.9869 15 6 -2.7629 -7.1822 -7.4505 16 6 -4.1312 -7.0125 -7.4025 17 6 -4.6673 -5.8362 -6.8807 18 8 -6.7668 -4.4374 -6.2922 19 8 -7.0879 -6.6560 -7.3040 20 6 -3.8167 -4.8374 -6.4102 21 6 3.3786 -1.2052 -0.6146 22 6 3.8866 -0.8522 0.7933 23 6 2.6679 -1.6154 1.3387 24 1 1.7012 -3.4000 -0.4222 25 1 0.2036 -2.5344 -0.0021 26 1 0.3895 -1.2676 -2.1658 27 1 1.7978 -2.2701 -2.5900 28 1 0.3987 -4.3097 -2.4144 29 1 -1.0096 -3.3073 -1.9902 30 1 -0.8305 -2.1334 -4.1666 31 1 0.5778 -3.1356 -4.5914 32 1 -2.0010 -2.9654 -6.0886 33 1 -0.5922 -3.9673 -6.5129 34 1 -0.8522 -6.3201 -7.0301 35 1 -2.3466 -8.0929 -7.8549 36 1 -4.7858 -7.7898 -7.7681 37 1 -7.7332 -4.4064 -6.2994 38 1 -8.0279 -6.4427 -7.2280 39 1 -4.2266 -3.9244 -6.0046 40 1 3.4839 -0.3923 -1.3333 41 1 3.7590 -2.1547 -0.9909 42 1 4.8403 -1.3173 1.0427 43 1 3.8672 0.2159 1.0096 44 1 2.8530 -2.6777 1.4971 45 1 2.2004 -1.1344 2.1980 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 REAL300018443957.mol2 46 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 00:11:53 Heat of formation + Delta-G solvation = 111.499051 kcal Electronic energy + Delta-G solvation = -24786.981883 eV Core-core repulsion = 20930.424296 eV Total energy + Delta-G solvation = -3856.557587 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.189 amu Computer time = 1.00 seconds Orbital eigenvalues (eV) -43.24690 -41.21938 -40.03182 -36.60302 -36.25211 -34.44463 -33.60937 -33.18075 -33.03133 -32.98033 -30.91121 -28.68624 -26.64174 -25.76268 -25.04112 -24.35279 -23.40312 -22.19057 -21.70929 -20.96340 -19.58036 -18.79922 -18.66346 -17.90188 -17.34983 -16.91276 -16.86393 -16.12415 -15.99624 -15.83906 -15.50925 -15.43182 -15.38762 -15.11471 -14.80351 -14.66843 -14.50306 -14.18762 -13.85197 -13.63941 -13.37632 -13.08666 -12.85914 -12.54060 -12.31763 -11.85994 -11.78324 -11.65678 -11.62068 -11.57048 -11.36365 -11.01566 -10.43148 -10.17912 -10.14415 -8.48739 -8.38155 -7.88328 -6.75186 -3.65976 -1.77573 -1.44564 -0.43902 0.91217 1.13398 1.46674 1.56754 1.96571 2.12257 2.17356 2.35085 2.54151 2.58129 2.65047 2.68888 2.84700 2.99689 3.09418 3.31829 3.49617 3.67026 3.70894 3.73928 3.88072 3.99864 4.13421 4.21430 4.51594 4.63569 4.74115 4.80109 4.85195 5.06137 5.31001 5.38732 5.46498 5.56137 5.70268 5.75831 5.79565 5.99473 6.03836 6.09552 6.18477 6.35574 6.53879 9.69160 10.09008 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.513 3.487 3 O -0.686 6.686 4 C -0.147 4.147 5 C -0.081 4.081 6 C -0.111 4.111 7 C -0.145 4.145 8 C -0.011 4.011 9 N -0.511 5.511 10 H 0.427 0.573 11 H 0.430 0.570 12 C 0.047 3.953 13 C -0.125 4.125 14 C -0.086 4.086 15 C -0.071 4.071 16 C -0.079 4.079 17 C 0.298 3.702 18 O -0.643 6.643 19 O -0.633 6.633 20 C -0.089 4.089 21 C -0.119 4.119 22 C -0.132 4.132 23 C -0.123 4.123 24 H 0.044 0.956 25 H 0.067 0.933 26 H 0.085 0.915 27 H 0.063 0.937 28 H 0.080 0.920 29 H 0.088 0.912 30 H 0.137 0.863 31 H 0.133 0.867 32 H 0.149 0.851 33 H 0.152 0.848 34 H 0.163 0.837 35 H 0.175 0.825 36 H 0.179 0.821 37 H 0.346 0.654 38 H 0.346 0.654 39 H 0.177 0.823 40 H 0.064 0.936 41 H 0.059 0.941 42 H 0.051 0.949 43 H 0.092 0.908 44 H 0.066 0.934 45 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.562 -23.149 -22.136 32.227 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 -0.615 6.615 2 C 0.348 3.652 3 O -0.601 6.601 4 C -0.150 4.150 5 C -0.118 4.118 6 C -0.149 4.149 7 C -0.183 4.183 8 C -0.132 4.132 9 N 0.000 5.000 10 H 0.258 0.742 11 H 0.263 0.737 12 C -0.074 4.074 13 C -0.126 4.126 14 C -0.104 4.104 15 C -0.089 4.089 16 C -0.097 4.097 17 C 0.284 3.716 18 O -0.472 6.472 19 O -0.462 6.462 20 C -0.107 4.107 21 C -0.157 4.157 22 C -0.169 4.169 23 C -0.160 4.160 24 H 0.063 0.937 25 H 0.086 0.914 26 H 0.103 0.897 27 H 0.082 0.918 28 H 0.099 0.901 29 H 0.106 0.894 30 H 0.155 0.845 31 H 0.151 0.849 32 H 0.167 0.833 33 H 0.170 0.830 34 H 0.180 0.820 35 H 0.192 0.808 36 H 0.196 0.804 37 H 0.183 0.817 38 H 0.183 0.817 39 H 0.194 0.806 40 H 0.083 0.917 41 H 0.078 0.922 42 H 0.069 0.931 43 H 0.111 0.889 44 H 0.085 0.915 45 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges -2.210 -22.687 -22.366 31.935 hybrid contribution -2.264 -0.401 0.248 2.313 sum -4.474 -23.088 -22.118 32.284 Atomic orbital electron populations 1.90595 1.17766 1.90284 1.62879 1.17663 0.85865 0.85337 0.76329 1.90652 1.73960 1.33867 1.61603 1.23429 0.94906 1.00528 0.96097 1.21162 1.00496 0.96629 0.93559 1.21447 0.97683 0.97845 0.97931 1.22191 1.03767 1.02734 0.89597 1.24225 0.96473 0.91785 1.00724 1.44474 1.20231 1.19738 1.15572 0.74154 0.73729 1.22556 1.04146 1.01658 0.79087 1.19329 0.89486 0.96844 1.06941 1.21699 1.02440 0.91516 0.94756 1.21434 0.88021 1.00996 0.98432 1.22006 0.94510 0.97065 0.96104 1.28662 0.48817 0.93374 1.00739 1.93397 1.24375 1.41520 1.87944 1.93433 1.24421 1.40463 1.87880 1.21465 0.88910 1.01408 0.98948 1.22661 0.96299 0.99461 0.97250 1.22717 0.95837 1.01790 0.96592 1.22730 0.97437 0.98645 0.97222 0.93696 0.91449 0.89670 0.91831 0.90105 0.89385 0.84518 0.84883 0.83326 0.82993 0.81978 0.80794 0.80411 0.81676 0.81694 0.80550 0.91727 0.92250 0.93054 0.88937 0.91550 0.92198 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.70 -15.18 16.65 -20.23 -0.34 -15.52 16 2 C 0.51 9.99 6.53 36.00 0.24 10.23 16 3 O -0.69 -16.29 16.13 -20.23 -0.33 -16.62 16 4 C -0.15 -1.66 0.94 -154.75 -0.14 -1.80 16 5 C -0.08 -0.39 4.31 -26.73 -0.12 -0.50 16 6 C -0.11 0.12 4.90 -26.73 -0.13 -0.02 16 7 C -0.15 1.55 5.44 -26.73 -0.15 1.40 16 8 C -0.01 0.19 5.37 -3.82 -0.02 0.17 16 9 N -0.51 11.71 1.74 -115.06 -0.20 11.51 16 10 H 0.43 -10.83 8.66 -39.29 -0.34 -11.17 16 11 H 0.43 -10.11 8.66 -39.29 -0.34 -10.46 16 12 C 0.05 -1.04 5.50 -4.98 -0.03 -1.07 16 13 C -0.13 2.26 5.35 -104.67 -0.56 1.70 16 14 C -0.09 1.52 9.70 -39.48 -0.38 1.14 16 15 C -0.07 1.05 10.04 -39.63 -0.40 0.65 16 16 C -0.08 0.84 9.75 -39.25 -0.38 0.46 16 17 C 0.30 -2.44 9.80 -38.72 -0.38 -2.82 16 18 O -0.64 -0.64 17.25 -57.73 -1.00 -1.63 16 19 O -0.63 -0.95 17.25 -57.73 -1.00 -1.94 16 20 C -0.09 1.17 9.40 -39.25 -0.37 0.80 16 21 C -0.12 -1.08 6.37 -25.91 -0.17 -1.25 16 22 C -0.13 -1.39 7.67 -25.91 -0.20 -1.59 16 23 C -0.12 -1.29 7.22 -25.82 -0.19 -1.47 16 24 H 0.04 0.09 8.06 -51.93 -0.42 -0.32 16 25 H 0.07 0.45 7.87 -51.92 -0.41 0.04 16 26 H 0.08 0.29 7.06 -51.93 -0.37 -0.07 16 27 H 0.06 -0.13 7.78 -51.93 -0.40 -0.54 16 28 H 0.08 -1.02 8.14 -51.93 -0.42 -1.44 16 29 H 0.09 -0.87 8.14 -51.93 -0.42 -1.30 16 30 H 0.14 -2.27 8.14 -51.93 -0.42 -2.70 16 31 H 0.13 -2.51 8.14 -51.93 -0.42 -2.93 16 32 H 0.15 -3.25 8.08 -51.93 -0.42 -3.67 16 33 H 0.15 -3.61 8.08 -51.93 -0.42 -4.03 16 34 H 0.16 -3.37 8.06 -52.49 -0.42 -3.80 16 35 H 0.17 -2.85 8.06 -52.49 -0.42 -3.27 16 36 H 0.18 -1.67 7.77 -52.49 -0.41 -2.07 16 37 H 0.35 -0.24 8.90 45.56 0.41 0.17 16 38 H 0.35 -0.20 8.90 45.56 0.41 0.21 16 39 H 0.18 -2.30 7.77 -52.49 -0.41 -2.71 16 40 H 0.06 0.71 7.90 -51.93 -0.41 0.30 16 41 H 0.06 0.32 8.10 -51.93 -0.42 -0.11 16 42 H 0.05 0.39 8.14 -51.93 -0.42 -0.03 16 43 H 0.09 1.29 7.27 -51.93 -0.38 0.91 16 44 H 0.07 0.47 8.04 -51.93 -0.42 0.06 16 45 H 0.06 0.76 8.10 -51.93 -0.42 0.34 16 LS Contribution 371.14 15.07 5.59 5.59 Total: 0.00 -52.40 371.14 -8.76 -61.16 By element: Atomic # 1 Polarization: -40.46 SS G_CDS: -8.13 Total: -48.59 kcal Atomic # 6 Polarization: 9.40 SS G_CDS: -3.37 Total: 6.03 kcal Atomic # 7 Polarization: 11.71 SS G_CDS: -0.20 Total: 11.51 kcal Atomic # 8 Polarization: -33.06 SS G_CDS: -2.65 Total: -35.72 kcal Total LS contribution 5.59 Total: 5.59 kcal Total: -52.40 -8.76 -61.16 kcal The number of atoms in the molecule is 45 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. REAL300018443957.mol2 46 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 172.662 kcal (2) G-P(sol) polarization free energy of solvation -52.402 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 120.260 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.761 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.163 kcal (6) G-S(sol) free energy of system = (1) + (5) 111.499 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.00 seconds