Wall clock time and date at job start Fri Jan 17 2020 00:23:43 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.42902 * 1 3 3 C 1.35835 * 116.99650 * 2 1 4 4 C 1.38975 * 119.92352 * 270.02119 * 3 2 1 5 5 F 1.35103 * 119.92938 * 359.95204 * 4 3 2 6 6 C 1.37966 * 120.14164 * 179.97438 * 4 3 2 7 7 C 1.39853 * 119.99921 * 359.97438 * 6 4 3 8 8 C 1.47246 * 120.07339 * 180.02562 * 7 6 4 9 9 O 1.22339 * 119.99905 * 359.97438 * 8 7 6 10 10 O 1.22332 * 119.99737 * 180.02562 * 8 7 6 11 11 C 1.39906 * 119.85249 * 359.73297 * 7 6 4 12 12 C 1.38252 * 119.85596 * 0.54126 * 11 7 6 13 13 N 1.39990 * 120.00040 * 179.73546 * 12 11 7 14 14 C 1.46498 * 119.99850 * 359.97438 * 13 12 11 15 15 C 1.50700 * 109.47340 * 179.73047 * 14 13 12 16 16 C 1.37954 * 120.05918 * 254.68063 * 15 14 13 17 17 C 1.38393 * 120.12362 * 179.71704 * 16 15 14 18 18 C 1.38349 * 120.24114 * 0.55572 * 17 16 15 19 19 C 1.37999 * 120.12020 * 359.72328 * 18 17 16 20 20 C 1.39366 * 119.87871 * 359.97438 * 19 18 17 21 Xx 1.57002 * 120.12229 * 180.02562 * 20 19 18 22 21 O 1.41992 * 120.00165 * 226.60509 * 21 20 19 23 22 O 1.42004 * 119.99508 * 46.60926 * 21 20 19 24 23 H 1.08999 * 109.46559 * 180.02562 * 1 2 3 25 24 H 1.08992 * 109.47560 * 299.99980 * 1 2 3 26 25 H 1.08999 * 109.46841 * 60.01094 * 1 2 3 27 26 H 1.08003 * 120.00068 * 179.97438 * 6 4 3 28 27 H 1.07999 * 120.07046 * 180.27646 * 11 7 6 29 28 H 0.97002 * 120.00203 * 179.72405 * 13 12 11 30 29 H 1.09003 * 109.46970 * 299.72715 * 14 13 12 31 30 H 1.08999 * 109.47307 * 59.72419 * 14 13 12 32 31 H 1.08000 * 119.93882 * 359.97438 * 16 15 14 33 32 H 1.08001 * 119.88020 * 180.27380 * 17 16 15 34 33 H 1.07995 * 119.93762 * 179.74023 * 18 17 16 35 34 H 1.08004 * 120.05868 * 179.97438 * 19 18 17 36 35 H 0.96703 * 114.00155 * 5.57238 * 22 21 20 37 36 H 0.96690 * 114.00408 * 359.97438 * 23 21 20 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 2.0456 1.2103 0.0000 4 6 2.3599 1.8283 -1.2045 5 9 2.0524 1.2234 -2.3728 6 6 2.9857 3.0578 -1.2097 7 6 3.3047 3.6853 -0.0012 8 6 3.9720 4.9978 -0.0049 9 8 4.2486 5.5404 -1.0660 10 8 4.2508 5.5452 1.0530 11 6 2.9827 3.0659 1.2112 12 6 2.3607 1.8312 1.2095 13 7 2.0422 1.2062 2.4209 14 6 2.3684 1.8603 3.6906 15 6 1.9183 0.9889 4.8348 16 6 0.7937 1.3259 5.5591 17 6 0.3758 0.5235 6.6064 18 6 1.0891 -0.6139 6.9404 19 6 2.2189 -0.9573 6.2262 20 6 2.6406 -0.1563 5.1665 21 8 4.9020 0.4451 4.0552 22 8 4.1089 -1.8782 3.9056 23 1 -0.3632 -1.0277 0.0005 24 1 -0.3634 0.5138 0.8899 25 1 -0.3633 0.5137 -0.8901 26 1 3.2293 3.5358 -2.1471 27 1 3.2233 3.5493 2.1465 28 1 1.6022 0.3417 2.4197 29 1 3.4456 2.0147 3.7534 30 1 1.8596 2.8227 3.7447 31 1 0.2358 2.2153 5.3058 32 1 -0.5077 0.7887 7.1681 33 1 0.7610 -1.2342 7.7612 34 1 2.7752 -1.8453 6.4880 35 1 4.7325 1.3023 4.4695 36 1 3.3920 -2.4776 4.1540 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=WATER REAL300018525197.mol2 37 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 00:23:43 Heat of formation + Delta-G solvation = -53.676150 kcal Electronic energy + Delta-G solvation = -27088.615896 eV Core-core repulsion = 22687.887401 eV Total energy + Delta-G solvation = -4400.728495 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.109 amu Computer time = 6.82 seconds Orbital eigenvalues (eV) -50.36634 -42.12503 -40.69944 -40.02823 -38.78280 -37.40491 -35.18093 -33.67914 -32.22980 -31.81068 -31.77272 -31.49165 -30.67273 -28.26676 -27.54553 -25.11268 -23.87977 -23.64690 -22.39805 -21.53221 -19.71409 -19.35501 -18.48557 -17.69646 -17.60573 -17.27867 -16.98058 -16.95416 -16.78116 -16.37800 -15.98088 -15.85774 -15.72559 -15.65078 -15.35015 -14.81469 -14.61116 -14.34911 -14.19448 -14.04815 -13.98716 -13.54912 -13.44999 -13.16344 -12.81119 -12.49990 -11.62958 -11.55167 -10.57867 -10.46984 -10.43539 -10.42247 -10.26472 -10.15238 -9.97362 -9.89292 -9.59861 -8.78179 -6.83089 -2.05387 -0.77326 -0.45342 -0.38712 -0.12617 1.04517 1.54880 1.89222 2.31378 2.55086 2.80126 3.00149 3.13163 3.15212 3.28816 3.34762 3.66760 3.68686 3.85936 3.93565 3.98757 4.01332 4.03910 4.15284 4.20537 4.27229 4.36060 4.40823 4.58179 4.64061 4.68700 4.86796 4.94861 4.99952 5.05882 5.14358 5.27545 5.48222 5.79855 7.21096 7.51847 7.69396 8.00992 Molecular weight = 307.11amu Principal moments of inertia in cm(-1) A = 0.013389 B = 0.004919 C = 0.004290 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2090.791773 B = 5691.305841 C = 6524.825918 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.012 3.988 2 O -0.333 6.333 3 C 0.088 3.912 4 C 0.096 3.904 5 F -0.110 7.110 6 C -0.035 4.035 7 C -0.111 4.111 8 C 0.510 3.490 9 O -0.707 6.707 10 O -0.702 6.702 11 C -0.070 4.070 12 C 0.201 3.799 13 N -0.487 5.487 14 C 0.108 3.892 15 C -0.143 4.143 16 C -0.035 4.035 17 C -0.100 4.100 18 C -0.042 4.042 19 C -0.148 4.148 20 C 0.245 3.755 21 O -0.899 6.899 22 O -0.945 6.945 23 H 0.129 0.871 24 H 0.078 0.922 25 H 0.067 0.933 26 H 0.167 0.833 27 H 0.169 0.831 28 H 0.431 0.569 29 H 0.113 0.887 30 H 0.189 0.811 31 H 0.212 0.788 32 H 0.206 0.794 33 H 0.198 0.802 34 H 0.145 0.855 35 H 0.253 0.747 36 H 0.247 0.753 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -29.269 -5.568 10.713 31.661 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 -0.080 4.080 2 O -0.250 6.250 3 C 0.040 3.960 4 C 0.075 3.925 5 F -0.088 7.088 6 C -0.054 4.054 7 C -0.115 4.115 8 C 0.347 3.653 9 O -0.624 6.624 10 O -0.619 6.619 11 C -0.089 4.089 12 C 0.082 3.918 13 N -0.125 5.125 14 C -0.013 4.013 15 C -0.143 4.143 16 C -0.052 4.052 17 C -0.117 4.117 18 C -0.060 4.060 19 C -0.166 4.166 20 C 0.230 3.770 21 O -0.713 6.713 22 O -0.758 6.758 23 H 0.148 0.852 24 H 0.096 0.904 25 H 0.086 0.914 26 H 0.184 0.816 27 H 0.187 0.813 28 H 0.272 0.728 29 H 0.129 0.871 30 H 0.206 0.794 31 H 0.229 0.771 32 H 0.223 0.777 33 H 0.215 0.785 34 H 0.162 0.838 35 H 0.082 0.918 36 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges -28.042 -5.657 10.332 30.416 hybrid contribution 1.222 -0.957 -0.784 1.739 sum -26.820 -6.614 9.549 29.227 Atomic orbital electron populations 1.23747 0.74165 1.06767 1.03297 1.86121 1.23586 1.21241 1.94027 1.18548 1.00360 0.87450 0.89630 1.17444 1.01943 0.91752 0.81322 1.91577 1.90723 1.82357 1.44192 1.22012 0.90625 0.91564 1.01172 1.22062 0.97590 0.99447 0.92402 1.16960 0.78488 0.83863 0.85948 1.90769 1.64229 1.69645 1.37793 1.90762 1.63885 1.69281 1.37959 1.21540 0.94798 0.91499 1.01044 1.18297 0.95806 0.92236 0.85462 1.46498 1.41510 1.19879 1.04625 1.22089 1.04078 0.97643 0.77515 1.20197 0.97571 0.94346 1.02234 1.21899 0.89440 1.01357 0.92521 1.22215 1.01254 0.92311 0.95913 1.21929 0.88560 0.97772 0.97702 1.21945 0.98912 1.01952 0.93786 1.29395 0.66954 0.94244 0.86376 1.94630 1.64879 1.29980 1.81812 1.94555 1.44333 1.48499 1.88436 0.85249 0.90382 0.91381 0.81569 0.81322 0.72787 0.87082 0.79415 0.77131 0.77672 0.78474 0.83766 0.91849 0.92790 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 123. 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 0.01 0.14 11.13 113.37 1.26 1.40 16 2 O -0.33 -7.90 9.50 -91.69 -0.87 -8.77 16 3 C 0.09 2.38 5.75 22.76 0.13 2.51 16 4 C 0.10 2.82 7.29 22.38 0.16 2.98 16 5 F -0.11 -3.02 17.10 44.97 0.77 -2.25 16 6 C -0.03 -1.21 9.56 22.60 0.22 -1.00 16 7 C -0.11 -4.66 5.87 -20.11 -0.12 -4.78 16 8 C 0.51 29.41 8.00 70.19 0.56 29.97 16 9 O -0.71 -45.01 17.23 17.64 0.30 -44.71 16 10 O -0.70 -44.30 17.23 17.67 0.30 -44.00 16 11 C -0.07 -2.36 8.85 22.68 0.20 -2.16 16 12 C 0.20 5.56 6.66 38.16 0.25 5.81 16 13 N -0.49 -11.09 5.72 -342.86 -1.96 -13.05 16 14 C 0.11 2.19 4.72 85.63 0.40 2.59 16 15 C -0.14 -2.45 5.25 -19.65 -0.10 -2.56 16 16 C -0.03 -0.10 9.66 22.24 0.21 0.11 16 17 C -0.10 0.05 10.04 22.33 0.22 0.27 16 18 C -0.04 -0.23 10.03 22.24 0.22 0.00 16 19 C -0.15 -3.04 9.87 22.48 0.22 -2.82 16 20 C 0.25 7.53 8.94 22.82 0.20 7.73 16 21 O -0.90 -60.84 16.78 -127.47 -2.14 -62.98 16 22 O -0.95 -66.58 17.89 -127.47 -2.28 -68.86 16 23 H 0.13 0.99 8.14 -2.39 -0.02 0.97 16 24 H 0.08 0.50 8.14 -2.39 -0.02 0.48 16 25 H 0.07 0.72 8.14 -2.39 -0.02 0.70 16 26 H 0.17 5.84 7.63 -2.91 -0.02 5.82 16 27 H 0.17 5.57 6.30 -2.91 -0.02 5.56 16 28 H 0.43 8.92 7.82 -92.71 -0.72 8.20 16 29 H 0.11 3.60 4.74 -2.39 -0.01 3.59 16 30 H 0.19 1.52 7.74 -2.39 -0.02 1.50 16 31 H 0.21 -1.42 8.00 -2.91 -0.02 -1.44 16 32 H 0.21 -2.03 8.06 -2.91 -0.02 -2.05 16 33 H 0.20 -0.51 8.06 -2.91 -0.02 -0.54 16 34 H 0.14 3.49 8.06 -2.91 -0.02 3.47 16 35 H 0.25 14.37 6.78 -74.05 -0.50 13.87 16 36 H 0.25 14.67 8.83 -74.06 -0.65 14.01 16 Total: -1.00 -146.51 329.53 -3.92 -150.43 By element: Atomic # 1 Polarization: 56.23 SS G_CDS: -2.10 Total: 54.12 kcal Atomic # 6 Polarization: 36.01 SS G_CDS: 4.06 Total: 40.07 kcal Atomic # 7 Polarization: -11.09 SS G_CDS: -1.96 Total: -13.05 kcal Atomic # 8 Polarization: -224.64 SS G_CDS: -4.68 Total: -229.32 kcal Atomic # 9 Polarization: -3.02 SS G_CDS: 0.77 Total: -2.25 kcal Total: -146.51 -3.92 -150.43 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. REAL300018525197.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 96.755 kcal (2) G-P(sol) polarization free energy of solvation -146.512 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -49.757 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.919 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -150.431 kcal (6) G-S(sol) free energy of system = (1) + (5) -53.676 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.82 seconds