Wall clock time and date at job start Mon Jan 13 2020 21:52:36 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 O 1.42899 * 1 3 3 C 1.42898 * 114.00159 * 2 1 4 4 C 1.52999 * 109.47087 * 59.99933 * 3 2 1 5 5 C 1.50702 * 109.47106 * 299.99764 * 3 2 1 6 6 O 1.21926 * 119.99399 * 0.02562 * 5 3 2 7 7 O 1.21922 * 120.00228 * 179.97438 * 5 3 2 8 8 C 1.50699 * 109.47025 * 180.02562 * 3 2 1 9 9 O 1.21280 * 120.00358 * 359.97438 * 8 3 2 10 10 N 1.34780 * 119.99812 * 179.97438 * 8 3 2 11 11 C 1.39667 * 120.00216 * 185.28896 * 10 8 3 12 12 C 1.37843 * 119.65301 * 213.71250 * 11 10 8 13 13 C 1.40288 * 119.56712 * 180.02562 * 12 11 10 14 14 C 1.40764 * 120.97251 * 180.02562 * 13 12 11 15 15 C 1.35716 * 119.99591 * 179.97438 * 14 13 12 16 16 C 1.40471 * 120.84651 * 359.97438 * 15 14 13 17 Xx 1.57002 * 119.72119 * 180.02562 * 16 15 14 18 17 O 1.41995 * 119.99976 * 179.97438 * 17 16 15 19 18 O 1.42003 * 119.99936 * 359.97438 * 17 16 15 20 19 C 1.38437 * 120.55922 * 359.97438 * 16 15 14 21 20 C 1.40166 * 119.50056 * 0.02775 * 20 16 15 22 21 C 1.40762 * 120.99077 * 180.22250 * 21 20 16 23 22 C 1.35860 * 119.90635 * 180.24188 * 22 21 20 24 23 H 1.09003 * 109.47455 * 300.00310 * 1 2 3 25 24 H 1.08993 * 109.46966 * 59.99947 * 1 2 3 26 25 H 1.08999 * 109.47200 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.46661 * 180.02562 * 4 3 2 28 27 H 1.09001 * 109.47334 * 299.99719 * 4 3 2 29 28 H 1.08991 * 109.47268 * 60.00174 * 4 3 2 30 29 H 0.97001 * 119.99666 * 5.29318 * 10 8 3 31 30 H 1.07998 * 120.21412 * 359.97438 * 12 11 10 32 31 H 1.08001 * 119.99940 * 359.96400 * 14 13 12 33 32 H 1.08005 * 119.57935 * 179.97438 * 15 14 13 34 33 H 0.96698 * 114.00229 * 179.97438 * 18 17 16 35 34 H 0.96701 * 113.99909 * 180.02562 * 19 17 16 36 35 H 1.08000 * 120.24666 * 179.97438 * 20 16 15 37 36 H 1.08000 * 120.04818 * 0.02562 * 22 21 20 38 37 H 1.08004 * 119.55815 * 179.77691 * 23 22 21 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3054 0.0000 4 6 1.5588 2.0647 1.2492 5 6 1.5656 2.0533 -1.2305 6 8 0.8197 1.5180 -2.0328 7 8 1.9511 3.1938 -1.4233 8 6 3.5125 1.1864 -0.0006 9 8 4.0341 0.0915 -0.0006 10 7 4.2765 2.2967 -0.0013 11 6 5.6645 2.1894 -0.1133 12 6 6.4735 3.0945 0.5396 13 6 7.8674 2.9854 0.4253 14 6 8.7212 3.8932 1.0798 15 6 10.0670 3.7688 0.9560 16 6 10.6269 2.7406 0.1798 17 8 12.7597 1.5835 -0.7273 18 8 13.0264 3.5501 0.7254 19 6 9.8144 1.8312 -0.4754 20 6 8.4218 1.9420 -0.3607 21 6 7.5664 1.0318 -1.0097 22 6 6.2197 1.1628 -0.8875 23 1 -0.3634 0.5139 0.8900 24 1 -0.3633 0.5138 -0.8899 25 1 -0.3633 -1.0277 0.0005 26 1 2.0018 3.0606 1.2489 27 1 0.4722 2.1509 1.2492 28 1 1.8804 1.5238 2.1392 29 1 3.8623 3.1704 0.0762 30 1 6.0370 3.8831 1.1345 31 1 8.3053 4.6887 1.6803 32 1 10.7158 4.4693 1.4608 33 1 13.7265 1.5912 -0.7442 34 1 13.9714 3.3963 0.5891 35 1 10.2503 1.0429 -1.0712 36 1 7.9800 0.2326 -1.6069 37 1 5.5685 0.4634 -1.3908 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 REAL300009850699.mol2 38 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 21:52:36 Heat of formation + Delta-G solvation = -40.832673 kcal Electronic energy + Delta-G solvation = -26456.652998 eV Core-core repulsion = 22207.253221 eV Total energy + Delta-G solvation = -4249.399776 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.117 amu Computer time = 3.11 seconds Orbital eigenvalues (eV) -41.19149 -40.06119 -38.22654 -36.75297 -35.99805 -34.44297 -33.14029 -32.72965 -31.95956 -31.39780 -30.96274 -30.25552 -28.59849 -26.52809 -24.17590 -23.97532 -22.76913 -22.55501 -20.86751 -18.86832 -18.17926 -17.42840 -16.97694 -16.23548 -15.94227 -15.45754 -15.29378 -14.93517 -14.66977 -14.50758 -14.43386 -14.11335 -14.01528 -13.80776 -13.54480 -13.43666 -13.02280 -12.93586 -12.80062 -12.59387 -12.27034 -12.07887 -11.84584 -11.68443 -11.45532 -10.78742 -10.58933 -10.20812 -10.05463 -10.02590 -9.84604 -9.23436 -8.91913 -8.79774 -8.14306 -8.07522 -7.95893 -7.22503 -5.27801 -1.97178 -0.19574 0.26045 1.41310 2.19365 2.85471 3.01316 3.56581 3.82353 3.97962 4.16654 4.25154 4.43832 4.55065 4.74421 4.87437 4.90729 5.07399 5.16506 5.21617 5.29150 5.43807 5.54043 5.59841 5.66860 5.69926 5.84434 5.93602 5.98861 6.01230 6.08879 6.15313 6.22486 6.28774 6.43654 6.72558 6.79051 7.44930 7.51116 7.68953 7.82216 8.34621 9.96470 10.33166 Molecular weight = 305.12amu Principal moments of inertia in cm(-1) A = 0.032165 B = 0.003154 C = 0.003058 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 870.306958 B = 8876.014970 C = 9154.837787 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.018 3.982 2 O -0.356 6.356 3 C 0.024 3.976 4 C -0.157 4.157 5 C 0.490 3.510 6 O -0.657 6.657 7 O -0.677 6.677 8 C 0.551 3.449 9 O -0.512 6.512 10 N -0.661 5.661 11 C 0.209 3.791 12 C -0.155 4.155 13 C -0.025 4.025 14 C -0.057 4.057 15 C -0.114 4.114 16 C 0.316 3.684 17 O -0.687 6.687 18 O -0.687 6.687 19 C -0.075 4.075 20 C -0.043 4.043 21 C -0.075 4.075 22 C -0.096 4.096 23 H 0.025 0.975 24 H 0.086 0.914 25 H 0.073 0.927 26 H 0.072 0.928 27 H 0.069 0.931 28 H 0.058 0.942 29 H 0.427 0.573 30 H 0.146 0.854 31 H 0.170 0.830 32 H 0.170 0.830 33 H 0.329 0.671 34 H 0.329 0.671 35 H 0.176 0.824 36 H 0.146 0.854 37 H 0.151 0.849 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.968 2.973 7.799 11.539 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 -0.078 4.078 2 O -0.274 6.274 3 C -0.022 4.022 4 C -0.215 4.215 5 C 0.322 3.678 6 O -0.571 6.571 7 O -0.592 6.592 8 C 0.339 3.661 9 O -0.386 6.386 10 N -0.307 5.307 11 C 0.111 3.889 12 C -0.177 4.177 13 C -0.026 4.026 14 C -0.075 4.075 15 C -0.132 4.132 16 C 0.306 3.694 17 O -0.516 6.516 18 O -0.516 6.516 19 C -0.093 4.093 20 C -0.044 4.044 21 C -0.094 4.094 22 C -0.116 4.116 23 H 0.044 0.956 24 H 0.105 0.895 25 H 0.091 0.909 26 H 0.091 0.909 27 H 0.088 0.912 28 H 0.077 0.923 29 H 0.267 0.733 30 H 0.163 0.837 31 H 0.187 0.813 32 H 0.187 0.813 33 H 0.164 0.836 34 H 0.163 0.837 35 H 0.193 0.807 36 H 0.163 0.837 37 H 0.169 0.831 Dipole moment (debyes) X Y Z Total from point charges 6.657 2.299 7.552 10.327 hybrid contribution 2.016 0.217 0.160 2.034 sum 8.673 2.516 7.712 11.875 Atomic orbital electron populations 1.23048 0.81079 1.01794 1.01919 1.87797 1.20072 1.24189 1.95316 1.22934 0.89513 0.87589 1.02145 1.22115 1.02976 1.00400 0.95987 1.18325 0.81179 0.85126 0.83137 1.90622 1.44538 1.73628 1.48282 1.90659 1.66334 1.22445 1.79808 1.20261 0.88778 0.83235 0.73787 1.90638 1.74588 1.26516 1.46815 1.43703 1.03518 1.11830 1.71697 1.17998 0.83866 0.94745 0.92299 1.20807 0.90788 1.03103 1.02980 1.18025 0.93952 0.94314 0.96271 1.20962 0.87622 0.99384 0.99494 1.21026 0.93495 0.98576 1.00055 1.28225 0.39321 0.98622 1.03195 1.93507 1.22359 1.58531 1.77180 1.93512 1.23103 1.58187 1.76825 1.21726 0.88532 0.99757 0.99256 1.17592 0.87536 0.97942 1.01346 1.20876 0.92192 0.97823 0.98473 1.21221 0.95359 0.98200 0.96781 0.95626 0.89536 0.90861 0.90902 0.91172 0.92345 0.73253 0.83669 0.81284 0.81253 0.83629 0.83714 0.80715 0.83676 0.83104 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 0.02 0.36 10.15 101.05 1.03 1.39 16 2 O -0.36 -8.51 9.71 -64.72 -0.63 -9.14 16 3 C 0.02 0.55 0.91 -92.92 -0.08 0.47 16 4 C -0.16 -2.87 8.06 37.16 0.30 -2.57 16 5 C 0.49 13.86 6.46 36.01 0.23 14.09 16 6 O -0.66 -20.78 14.79 -26.63 -0.39 -21.17 16 7 O -0.68 -19.69 16.46 -20.23 -0.33 -20.02 16 8 C 0.55 11.72 6.27 -10.98 -0.07 11.66 16 9 O -0.51 -11.61 14.17 -14.35 -0.20 -11.81 16 10 N -0.66 -11.39 4.91 -9.88 -0.05 -11.44 16 11 C 0.21 3.00 6.26 -83.75 -0.52 2.48 16 12 C -0.16 -1.64 9.69 -38.96 -0.38 -2.02 16 13 C -0.02 -0.24 5.74 -106.77 -0.61 -0.85 16 14 C -0.06 -0.40 9.73 -39.53 -0.38 -0.79 16 15 C -0.11 -1.02 9.65 -39.64 -0.38 -1.40 16 16 C 0.32 3.79 9.78 -38.67 -0.38 3.41 16 17 O -0.69 -12.36 17.19 -57.73 -0.99 -13.35 16 18 O -0.69 -12.14 17.20 -57.73 -0.99 -13.13 16 19 C -0.08 -0.79 9.49 -38.78 -0.37 -1.16 16 20 C -0.04 -0.45 5.74 -106.81 -0.61 -1.06 16 21 C -0.08 -0.84 9.74 -39.48 -0.38 -1.22 16 22 C -0.10 -1.38 8.55 -39.75 -0.34 -1.72 16 23 H 0.03 0.45 6.42 -51.93 -0.33 0.12 16 24 H 0.09 2.04 5.41 -51.93 -0.28 1.76 16 25 H 0.07 1.27 8.14 -51.93 -0.42 0.85 16 26 H 0.07 1.20 7.40 -51.93 -0.38 0.82 16 27 H 0.07 1.25 6.54 -51.93 -0.34 0.91 16 28 H 0.06 0.94 8.14 -51.93 -0.42 0.51 16 29 H 0.43 6.99 7.07 -40.82 -0.29 6.71 16 30 H 0.15 1.12 8.06 -52.49 -0.42 0.70 16 31 H 0.17 0.61 8.06 -52.49 -0.42 0.19 16 32 H 0.17 1.40 7.73 -52.48 -0.41 1.00 16 33 H 0.33 4.97 8.90 45.56 0.41 5.38 16 34 H 0.33 4.88 8.90 45.56 0.41 5.29 16 35 H 0.18 1.76 7.73 -52.49 -0.41 1.35 16 36 H 0.15 1.25 8.06 -52.49 -0.42 0.83 16 37 H 0.15 2.53 6.39 -52.48 -0.34 2.19 16 LS Contribution 323.60 15.07 4.88 4.88 Total: -1.00 -40.15 323.60 -5.75 -45.90 By element: Atomic # 1 Polarization: 32.67 SS G_CDS: -4.08 Total: 28.59 kcal Atomic # 6 Polarization: 23.66 SS G_CDS: -2.96 Total: 20.69 kcal Atomic # 7 Polarization: -11.39 SS G_CDS: -0.05 Total: -11.44 kcal Atomic # 8 Polarization: -85.08 SS G_CDS: -3.54 Total: -88.63 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -40.15 -5.75 -45.90 kcal The number of atoms in the molecule is 37 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. REAL300009850699.mol2 38 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 5.070 kcal (2) G-P(sol) polarization free energy of solvation -40.148 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -35.078 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.755 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.903 kcal (6) G-S(sol) free energy of system = (1) + (5) -40.833 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.11 seconds