Wall clock time and date at job start Fri Jan 17 2020 00:59:38 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 C 2 2 N 1.46906 * 1 3 3 H 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.50691 * 109.47326 * 65.00404 * 4 2 1 6 6 C 1.38214 * 119.99712 * 270.26845 * 5 4 2 7 7 C 1.38256 * 120.00233 * 180.02562 * 6 5 4 8 8 C 1.38216 * 119.99617 * 359.97438 * 7 6 5 9 9 C 1.38248 * 120.00336 * 359.97438 * 8 7 6 10 Xx 1.81007 * 120.00461 * 179.97438 * 9 8 7 11 10 F 7.25787 * 111.43400 * 308.19363 * 2 1 3 12 11 F 1.61002 * 89.99581 * 314.99850 * 10 9 8 13 12 F 1.60994 * 90.00123 * 135.00130 * 10 9 8 14 13 F 1.60999 * 89.99646 * 44.99722 * 10 9 8 15 14 F 1.60999 * 89.99843 * 225.00067 * 10 9 8 16 15 C 1.38213 * 119.99971 * 359.81474 * 9 8 7 17 16 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 18 17 C 1.50692 * 109.47257 * 295.00039 * 17 2 1 19 18 C 1.37614 * 119.94929 * 105.27771 * 18 17 2 20 19 C 1.39925 * 119.89515 * 179.97438 * 19 18 17 21 20 C 1.47242 * 120.09604 * 180.02562 * 20 19 18 22 21 O 1.22328 * 119.99955 * 359.97438 * 21 20 19 23 22 O 1.22337 * 119.99335 * 179.97438 * 21 20 19 24 23 C 1.39886 * 119.80075 * 359.97438 * 20 19 18 25 24 C 1.37648 * 119.89404 * 0.02562 * 24 20 19 26 25 C 1.39028 * 120.10633 * 359.74770 * 25 24 20 27 26 O 1.35667 * 119.90284 * 179.97438 * 26 25 24 28 27 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 29 28 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 30 29 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 31 30 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 32 31 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 33 32 H 1.08002 * 119.99918 * 359.97438 * 6 5 4 34 33 H 1.08001 * 120.00533 * 179.97438 * 7 6 5 35 34 H 1.08002 * 119.99530 * 179.97438 * 8 7 6 36 35 H 1.08001 * 120.00458 * 179.97438 * 16 9 8 37 36 H 1.09002 * 109.46861 * 54.99990 * 17 2 1 38 37 H 1.09001 * 109.46993 * 174.99627 * 17 2 1 39 38 H 1.07997 * 120.05203 * 359.95387 * 19 18 17 40 39 H 1.07994 * 120.05237 * 179.97438 * 24 20 19 41 40 H 1.08003 * 119.94445 * 179.97438 * 25 24 20 42 41 H 0.96698 * 113.99305 * 89.99764 * 27 26 25 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 -1.1994 5 6 1.5601 0.0857 -2.4267 6 6 0.3520 -0.1725 -3.0465 7 6 -0.0136 0.5411 -4.1729 8 6 0.8290 1.5130 -4.6788 9 6 2.0369 1.7720 -4.0583 10 9 4.1213 4.1773 -5.3096 11 9 2.8977 2.4795 -6.2092 12 9 3.3835 3.6089 -3.2332 13 9 1.8878 4.0405 -4.8948 14 9 4.3933 2.0479 -4.5476 15 6 2.4004 1.0616 -2.9297 16 6 1.9587 -0.6924 1.1995 17 6 1.5600 0.0859 2.4267 18 6 0.5358 -0.3684 3.2257 19 6 0.1669 0.3549 4.3653 20 6 -0.9279 -0.1275 5.2237 21 8 -1.5166 -1.1617 4.9407 22 8 -1.2485 0.5062 6.2198 23 6 0.8421 1.5370 4.6872 24 6 1.8652 1.9837 3.8820 25 6 2.2315 1.2593 2.7533 26 8 3.2402 1.7036 1.9623 27 1 -0.3634 0.5138 0.8899 28 1 -0.3633 0.5138 -0.8900 29 1 -0.3633 -1.0277 0.0005 30 1 3.0450 -0.7708 -1.1557 31 1 1.5241 -1.6911 -1.2453 32 1 -0.3062 -0.9322 -2.6514 33 1 -0.9574 0.3392 -4.6574 34 1 0.5436 2.0701 -5.5589 35 1 3.3442 1.2636 -2.4451 36 1 1.5240 -1.6910 1.2454 37 1 3.0450 -0.7707 1.1558 38 1 0.0174 -1.2816 2.9735 39 1 0.5604 2.0987 5.5655 40 1 2.3868 2.8965 4.1295 41 1 4.1131 1.3738 2.2159 RHF calculation, no. of doubly occupied orbitals= 69 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300018534633.mol2 42 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 00:59:38 Heat of formation + Delta-G solvation = 363.755263 kcal Electronic energy + Delta-G solvation = -35495.487754 eV Core-core repulsion = 29662.248349 eV Total energy + Delta-G solvation = -5833.239405 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 365.119 amu Computer time = 51.93 seconds Orbital eigenvalues (eV) -44.44420 -44.27803 -44.20330 -44.08889 -44.05853 -43.98129 -41.97549 -40.66793 -38.77248 -37.18657 -35.38040 -33.85091 -33.67652 -33.00691 -31.04939 -30.66754 -28.99862 -26.86166 -25.18457 -24.50371 -24.26928 -23.20964 -20.82293 -20.03980 -19.84004 -19.53674 -19.37872 -18.52637 -18.18588 -17.12449 -17.10621 -16.88134 -16.37231 -16.17123 -15.97788 -15.79063 -15.34949 -15.22690 -15.14647 -15.05479 -14.82804 -14.81710 -14.71041 -14.58102 -14.52959 -14.46872 -14.44587 -14.24100 -14.21280 -14.12377 -14.09149 -13.94171 -13.84208 -13.83670 -13.58876 -13.46292 -13.09566 -12.91748 -12.70305 -12.15133 -12.03116 -11.79122 -11.70521 -11.33277 -10.23615 -9.58160 -8.99189 -8.83170 -8.68676 -5.35654 -4.83087 -4.02563 -2.02139 -1.76139 -0.69900 -0.06033 0.21743 0.65336 1.02709 1.44246 1.54432 1.70377 1.84831 1.97913 2.12015 2.30084 2.34034 2.38988 2.51377 2.57943 2.70168 2.73619 2.80301 2.85666 3.05008 3.09699 3.14346 3.27083 3.39929 3.42763 3.55785 3.73693 3.81776 4.20202 4.38364 4.50369 4.62393 4.70186 4.82706 5.06735 5.45381 5.70862 5.79370 6.13800 9.15996 9.49815 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.059 4.059 2 N -0.387 5.387 3 H 0.430 0.570 4 C 0.044 3.956 5 C -0.104 4.104 6 C -0.077 4.077 7 C -0.056 4.056 8 C -0.079 4.079 9 C 0.362 3.638 10 F -0.086 7.086 11 F -0.159 7.159 12 F -0.175 7.175 13 F -0.159 7.159 14 F -0.172 7.172 15 C -0.088 4.088 16 C 0.058 3.942 17 C -0.206 4.206 18 C -0.043 4.043 19 C -0.128 4.128 20 C 0.514 3.486 21 O -0.679 6.679 22 O -0.669 6.669 23 C -0.038 4.038 24 C -0.151 4.151 25 C 0.108 3.892 26 O -0.509 6.509 27 H 0.133 0.867 28 H 0.117 0.883 29 H 0.129 0.871 30 H 0.149 0.851 31 H 0.156 0.844 32 H 0.175 0.825 33 H 0.189 0.811 34 H 0.187 0.813 35 H 0.188 0.812 36 H 0.138 0.862 37 H 0.132 0.868 38 H 0.142 0.858 39 H 0.144 0.856 40 H 0.135 0.865 41 H 0.396 0.604 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.822 -7.354 -20.362 22.419 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 -0.201 4.201 2 N 0.036 4.964 3 H 0.267 0.733 4 C -0.077 4.077 5 C -0.105 4.105 6 C -0.095 4.095 7 C -0.073 4.073 8 C -0.097 4.097 9 C 0.355 3.645 10 F -0.086 7.086 11 F -0.158 7.158 12 F -0.172 7.172 13 F -0.158 7.158 14 F -0.169 7.169 15 C -0.107 4.107 16 C -0.061 4.061 17 C -0.207 4.207 18 C -0.062 4.062 19 C -0.130 4.130 20 C 0.348 3.652 21 O -0.595 6.595 22 O -0.584 6.584 23 C -0.056 4.056 24 C -0.169 4.169 25 C 0.063 3.937 26 O -0.321 6.321 27 H 0.151 0.849 28 H 0.135 0.865 29 H 0.147 0.853 30 H 0.167 0.833 31 H 0.174 0.826 32 H 0.193 0.807 33 H 0.206 0.794 34 H 0.204 0.796 35 H 0.205 0.795 36 H 0.156 0.844 37 H 0.150 0.850 38 H 0.159 0.841 39 H 0.162 0.838 40 H 0.152 0.848 41 H 0.254 0.746 Dipole moment (debyes) X Y Z Total from point charges 4.991 -7.483 -20.380 22.276 hybrid contribution 1.850 1.389 -0.469 2.361 sum 6.841 -6.094 -20.849 22.773 Atomic orbital electron populations 1.24280 0.75974 1.09938 1.09883 1.45756 1.16810 1.19589 1.14275 0.73302 1.22670 1.06483 0.98578 0.79967 1.19419 0.94902 0.97135 0.99070 1.21904 0.94836 0.98561 0.94235 1.21581 0.99269 0.91234 0.95242 1.22100 0.87778 0.97130 1.02688 1.26308 0.75062 0.71863 0.91305 1.99996 1.32702 1.98437 1.77474 1.99923 1.65603 1.95291 1.54942 1.99926 1.79338 1.97862 1.40097 1.99923 1.33205 1.95040 1.87606 1.99926 1.51318 1.88314 1.77318 1.21599 1.03573 0.92149 0.93333 1.22506 1.04268 0.98393 0.80936 1.19490 1.04303 0.97728 0.99226 1.21334 0.93007 0.98957 0.92894 1.23286 0.99564 0.93945 0.96240 1.16656 0.81208 0.84116 0.83262 1.90786 1.59638 1.30416 1.78669 1.90838 1.71392 1.64084 1.32066 1.21811 0.91215 0.94653 0.97930 1.21506 0.99866 1.01264 0.94283 1.18298 0.91148 0.92548 0.91700 1.84659 1.18425 1.74188 1.54848 0.84866 0.86486 0.85266 0.83295 0.82604 0.80742 0.79413 0.79570 0.79512 0.84381 0.84990 0.84070 0.83830 0.84752 0.74648 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 824. 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 -0.06 1.02 8.37 60.07 0.50 1.52 16 2 N -0.39 7.15 0.47 -245.83 -0.12 7.03 16 3 H 0.43 -7.71 7.50 -39.29 -0.29 -8.00 16 4 C 0.04 -0.91 4.81 -4.98 -0.02 -0.94 16 5 C -0.10 1.85 4.73 -104.63 -0.49 1.36 16 6 C -0.08 1.39 7.83 -39.58 -0.31 1.08 16 7 C -0.06 0.88 10.05 -39.58 -0.40 0.48 16 8 C -0.08 0.91 8.62 -39.59 -0.34 0.56 16 9 C 0.36 -3.11 4.82 -39.59 -0.19 -3.30 16 10 F -0.09 -0.49 16.66 2.25 0.04 -0.45 16 11 F -0.16 -0.17 15.32 2.25 0.03 -0.14 16 12 F -0.18 -0.07 15.30 2.25 0.03 -0.04 16 13 F -0.16 -0.18 15.31 2.25 0.03 -0.14 16 14 F -0.17 -0.07 15.32 2.25 0.03 -0.04 16 15 C -0.09 1.17 8.28 -39.58 -0.33 0.84 16 16 C 0.06 -0.89 4.42 -4.98 -0.02 -0.91 16 17 C -0.21 1.45 4.28 -104.54 -0.45 1.00 16 18 C -0.04 0.01 8.52 -39.18 -0.33 -0.33 16 19 C -0.13 -0.95 5.87 -104.99 -0.62 -1.56 16 20 C 0.51 8.71 8.00 34.39 0.28 8.98 16 21 O -0.68 -13.28 17.24 -20.57 -0.35 -13.63 16 22 O -0.67 -14.36 17.24 -20.57 -0.35 -14.72 16 23 C -0.04 -0.18 9.59 -39.18 -0.38 -0.56 16 24 C -0.15 0.05 9.97 -39.50 -0.39 -0.34 16 25 C 0.11 -0.55 6.54 -38.98 -0.25 -0.80 16 26 O -0.51 4.39 12.16 -18.70 -0.23 4.16 16 27 H 0.13 -1.76 6.66 -51.93 -0.35 -2.10 16 28 H 0.12 -2.23 5.92 -51.93 -0.31 -2.54 16 29 H 0.13 -2.46 8.08 -51.93 -0.42 -2.88 16 30 H 0.15 -3.30 7.97 -51.93 -0.41 -3.71 16 31 H 0.16 -3.61 8.03 -51.93 -0.42 -4.03 16 32 H 0.18 -3.69 7.93 -52.49 -0.42 -4.11 16 33 H 0.19 -3.34 8.06 -52.49 -0.42 -3.76 16 34 H 0.19 -1.99 7.40 -52.49 -0.39 -2.38 16 35 H 0.19 -2.56 7.40 -52.49 -0.39 -2.95 16 36 H 0.14 -2.30 7.88 -51.93 -0.41 -2.71 16 37 H 0.13 -2.32 7.89 -51.93 -0.41 -2.73 16 38 H 0.14 -0.08 7.57 -52.49 -0.40 -0.48 16 39 H 0.14 1.00 7.64 -52.49 -0.40 0.60 16 40 H 0.13 -0.19 8.06 -52.48 -0.42 -0.62 16 41 H 0.40 -4.65 9.06 45.56 0.41 -4.24 16 LS Contribution 362.75 15.07 5.47 5.47 Total: 0.00 -47.44 362.75 -4.60 -52.04 By element: Atomic # 1 Polarization: -41.19 SS G_CDS: -5.44 Total: -46.64 kcal Atomic # 6 Polarization: 10.85 SS G_CDS: -3.75 Total: 7.09 kcal Atomic # 7 Polarization: 7.15 SS G_CDS: -0.12 Total: 7.03 kcal Atomic # 8 Polarization: -23.25 SS G_CDS: -0.94 Total: -24.19 kcal Atomic # 9 Polarization: -0.98 SS G_CDS: 0.18 Total: -0.81 kcal Total LS contribution 5.47 Total: 5.47 kcal Total: -47.44 -4.60 -52.04 kcal The number of atoms in the molecule is 41 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. REAL300018534633.mol2 42 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 415.796 kcal (2) G-P(sol) polarization free energy of solvation -47.436 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 368.360 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.605 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.041 kcal (6) G-S(sol) free energy of system = (1) + (5) 363.755 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 51.93 seconds