Wall clock time and date at job start Tue Jan 14 2020 13:19:38 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= -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 C 1.53005 * 1 3 3 C 1.53039 * 109.45868 * 2 1 4 4 C 1.53193 * 109.31370 * 58.65508 * 3 2 1 5 5 N 1.46925 * 108.77474 * 54.63348 * 4 3 2 6 6 C 1.34776 * 120.63066 * 126.41338 * 5 4 3 7 7 O 1.21592 * 119.99889 * 354.75986 * 6 5 4 8 8 N 1.34779 * 120.00266 * 174.76616 * 6 5 4 9 9 C 1.39940 * 120.00329 * 185.30030 * 8 6 5 10 10 C 1.38842 * 120.07049 * 33.36258 * 9 8 6 11 11 C 1.38131 * 119.92989 * 179.97438 * 10 9 8 12 12 C 1.38253 * 120.07244 * 0.02562 * 11 10 9 13 13 C 1.38300 * 120.13911 * 0.02562 * 12 11 10 14 Xx 1.81006 * 119.96759 * 179.97438 * 13 12 11 15 14 F 8.90207 * 147.28621 * 282.09928 * 5 1 2 16 15 F 1.61003 * 89.99944 * 315.00219 * 14 13 12 17 16 F 1.60997 * 89.99913 * 134.99801 * 14 13 12 18 17 F 1.61008 * 89.99689 * 44.99991 * 14 13 12 19 18 F 1.60992 * 90.00080 * 224.99920 * 14 13 12 20 19 C 1.38089 * 120.07036 * 359.69841 * 13 12 11 21 20 C 1.46931 * 118.74156 * 306.39293 * 5 4 3 22 21 C 1.53035 * 109.46081 * 120.07016 * 2 1 3 23 22 C 1.50697 * 109.50165 * 61.29620 * 22 2 1 24 23 O 1.21918 * 120.00016 * 240.16821 * 23 22 2 25 24 O 1.21922 * 120.00110 * 60.15676 * 23 22 2 26 25 H 1.09001 * 109.46966 * 299.92931 * 1 2 3 27 26 H 1.08996 * 109.47384 * 59.93432 * 1 2 3 28 27 H 1.09003 * 109.47064 * 179.97438 * 1 2 3 29 28 H 1.09003 * 109.45845 * 240.04151 * 2 1 3 30 29 H 1.09003 * 109.49667 * 178.60986 * 3 2 1 31 30 H 1.09003 * 109.49747 * 298.70219 * 3 2 1 32 31 H 1.08994 * 109.58844 * 174.42034 * 4 3 2 33 32 H 1.09006 * 109.58776 * 294.84796 * 4 3 2 34 33 H 0.97006 * 119.99420 * 5.29743 * 8 6 5 35 34 H 1.08004 * 120.03657 * 359.95635 * 10 9 8 36 35 H 1.08009 * 119.96283 * 180.02562 * 11 10 9 37 36 H 1.08001 * 119.93043 * 179.97438 * 12 11 10 38 37 H 1.08000 * 120.03686 * 179.97438 * 20 13 12 39 38 H 1.08990 * 109.58589 * 173.38989 * 21 5 4 40 39 H 1.09003 * 109.58395 * 293.82318 * 21 5 4 41 40 H 1.09003 * 109.49777 * 181.39482 * 22 2 1 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 6 1.5301 0.0000 0.0000 3 6 2.0399 1.4430 0.0000 4 6 1.4996 2.1712 1.2347 5 7 1.8625 1.4030 2.4334 6 6 2.5156 1.9919 3.4547 7 8 2.8942 3.1427 3.3514 8 7 2.7493 1.3051 4.5906 9 6 3.3275 1.9481 5.6908 10 6 3.0523 3.2864 5.9381 11 6 3.6242 3.9181 7.0252 12 6 4.4703 3.2195 7.8664 13 6 4.7472 1.8867 7.6222 14 9 6.8422 0.1673 9.7082 15 9 6.8841 2.2158 8.7149 16 9 4.8282 -0.2623 8.7373 17 9 5.1061 1.6105 10.0019 18 9 6.6061 0.3430 7.4502 19 6 4.1742 1.2479 6.5403 20 6 1.4996 -0.0193 2.4977 21 6 2.0399 -0.7230 1.2487 22 6 1.5642 -2.1528 1.2316 23 8 0.8587 -2.5714 2.1335 24 8 1.8848 -2.8910 0.3158 25 1 -0.3633 0.5127 0.8906 26 1 -0.3634 0.5148 -0.8893 27 1 -0.3633 -1.0277 -0.0005 28 1 1.8932 -0.5132 -0.8904 29 1 3.1296 1.4438 0.0249 30 1 1.6958 1.9504 -0.9013 31 1 1.9382 3.1674 1.2925 32 1 0.4146 2.2508 1.1664 33 1 2.5165 0.3649 4.6455 34 1 2.3920 3.8329 5.2810 35 1 3.4102 4.9590 7.2184 36 1 4.9165 3.7158 8.7155 37 1 4.3912 0.2072 6.3499 38 1 1.9383 -0.4684 3.3886 39 1 0.4146 -0.1184 2.5323 40 1 3.1296 -0.7017 1.2619 RHF calculation, no. of doubly occupied orbitals= 68 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013493697.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:19:38 Heat of formation + Delta-G solvation = 255.576959 kcal Electronic energy + Delta-G solvation = -34888.320313 eV Core-core repulsion = 29099.534435 eV Total energy + Delta-G solvation = -5788.785878 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 10.24 seconds Orbital eigenvalues (eV) -43.78398 -43.49495 -42.59957 -42.48190 -41.87993 -41.47657 -39.96331 -38.46945 -36.50383 -35.42650 -33.59825 -32.41723 -31.83532 -30.90600 -30.06799 -27.40762 -24.89876 -23.78149 -23.55654 -22.93944 -20.66073 -19.55860 -18.34170 -17.57354 -17.51795 -17.02699 -16.34574 -15.61398 -15.45169 -14.87239 -14.82512 -14.66133 -14.47782 -14.27338 -14.16557 -13.95382 -13.94134 -13.89123 -13.55986 -13.40091 -13.09795 -12.96077 -12.85483 -12.66035 -12.54741 -12.47044 -12.46436 -12.39474 -12.20113 -12.12498 -11.83462 -11.73220 -11.44834 -11.40105 -11.27827 -10.99385 -10.69641 -10.47682 -10.33258 -10.32062 -10.07793 -9.91155 -9.82895 -9.11700 -8.50971 -7.82424 -7.69984 -7.20756 -4.28768 -3.39946 -2.34610 0.08498 0.16074 2.10680 2.44891 2.92798 3.41472 3.60933 3.86619 4.00595 4.26577 4.31638 4.74398 4.91766 5.02792 5.12135 5.12470 5.30472 5.31658 5.33301 5.44551 5.47400 5.54143 5.71363 5.73329 5.86661 5.92920 5.97756 6.04003 6.10698 6.16326 6.29025 6.51522 6.58218 6.69867 6.78606 6.84106 6.89180 7.50889 8.12157 10.37187 10.73500 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.014658 B = 0.002927 C = 0.002595 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1909.737882 B = 9564.795028 C =10787.961858 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C -0.072 4.072 3 C -0.130 4.130 4 C 0.127 3.873 5 N -0.610 5.610 6 C 0.709 3.291 7 O -0.580 6.580 8 N -0.680 5.680 9 C 0.237 3.763 10 C -0.099 4.099 11 C -0.052 4.052 12 C -0.121 4.121 13 C 0.344 3.656 14 F -0.120 7.120 15 F -0.055 7.055 16 F -0.189 7.189 17 F -0.297 7.297 18 F -0.088 7.088 19 C -0.154 4.154 20 C 0.130 3.870 21 C -0.165 4.165 22 C 0.503 3.497 23 O -0.696 6.696 24 O -0.692 6.692 25 H 0.051 0.949 26 H 0.047 0.953 27 H 0.063 0.937 28 H 0.078 0.922 29 H 0.064 0.936 30 H 0.073 0.927 31 H 0.091 0.909 32 H 0.072 0.928 33 H 0.422 0.578 34 H 0.175 0.825 35 H 0.179 0.821 36 H 0.176 0.824 37 H 0.180 0.820 38 H 0.071 0.929 39 H 0.086 0.914 40 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.482 19.186 6.910 20.446 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 -0.202 4.202 2 C -0.090 4.090 3 C -0.168 4.168 4 C 0.005 3.995 5 N -0.344 5.344 6 C 0.411 3.589 7 O -0.458 6.458 8 N -0.330 5.330 9 C 0.138 3.862 10 C -0.119 4.119 11 C -0.070 4.070 12 C -0.140 4.140 13 C 0.334 3.666 14 F -0.119 7.119 15 F -0.054 7.054 16 F -0.186 7.186 17 F -0.293 7.293 18 F -0.085 7.085 19 C -0.175 4.175 20 C 0.009 3.991 21 C -0.186 4.186 22 C 0.338 3.662 23 O -0.612 6.612 24 O -0.607 6.607 25 H 0.070 0.930 26 H 0.066 0.934 27 H 0.082 0.918 28 H 0.096 0.904 29 H 0.083 0.917 30 H 0.092 0.908 31 H 0.109 0.891 32 H 0.091 0.909 33 H 0.264 0.736 34 H 0.192 0.808 35 H 0.196 0.804 36 H 0.193 0.807 37 H 0.197 0.803 38 H 0.089 0.911 39 H 0.104 0.896 40 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges 1.508 19.549 6.678 20.713 hybrid contribution 0.887 -1.138 0.820 1.660 sum 2.396 18.411 7.497 20.022 Atomic orbital electron populations 1.21873 0.95443 1.02589 1.00318 1.20828 0.95831 0.93628 0.98761 1.22013 1.01031 0.96780 0.97002 1.21635 0.99977 0.95264 0.82625 1.47644 1.57827 1.12240 1.16737 1.15690 0.78999 0.84419 0.79762 1.90904 1.56941 1.16439 1.81518 1.43099 1.62984 1.15711 1.11159 1.16956 0.90358 0.91601 0.87333 1.21909 0.99965 0.93262 0.96785 1.21280 0.93720 1.00358 0.91632 1.21842 0.98666 0.89449 1.04019 1.26639 0.86908 0.78985 0.74096 1.99973 1.30239 1.88733 1.93000 1.99934 1.96688 1.17780 1.91014 1.99916 1.70891 1.65246 1.82588 1.99935 1.71153 1.96264 1.61902 1.99939 1.98781 1.26759 1.83065 1.21193 0.96980 1.05542 0.93775 1.21710 1.01626 0.76534 0.99245 1.22745 1.00430 1.02322 0.93146 1.17936 0.79710 0.84702 0.83884 1.90641 1.47436 1.78485 1.44678 1.90657 1.67171 1.59324 1.43541 0.92999 0.93442 0.91838 0.90390 0.91745 0.90798 0.89093 0.90947 0.73636 0.80773 0.80418 0.80691 0.80322 0.91130 0.89610 0.91526 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 181. 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 -0.15 -2.47 8.20 37.16 0.30 -2.17 16 2 C -0.07 -1.30 2.64 -90.58 -0.24 -1.53 16 3 C -0.13 -1.78 5.62 -26.61 -0.15 -1.93 16 4 C 0.13 1.61 5.97 -3.71 -0.02 1.59 16 5 N -0.61 -8.58 2.97 -178.49 -0.53 -9.11 16 6 C 0.71 9.32 8.04 -86.92 -0.70 8.62 16 7 O -0.58 -8.19 13.45 5.28 0.07 -8.11 16 8 N -0.68 -7.38 5.25 -14.22 -0.07 -7.45 16 9 C 0.24 2.17 6.28 -83.69 -0.53 1.65 16 10 C -0.10 -0.71 8.66 -39.40 -0.34 -1.05 16 11 C -0.05 -0.24 10.04 -39.62 -0.40 -0.64 16 12 C -0.12 -0.84 8.62 -39.55 -0.34 -1.18 16 13 C 0.34 3.60 4.82 -39.61 -0.19 3.41 16 14 F -0.12 -2.27 16.66 2.25 0.04 -2.23 16 15 F -0.06 -0.78 15.31 2.25 0.03 -0.75 16 16 F -0.19 -3.31 15.30 2.25 0.03 -3.27 16 17 F -0.30 -5.12 15.31 2.25 0.03 -5.08 16 18 F -0.09 -1.35 15.32 2.25 0.03 -1.31 16 19 C -0.15 -1.48 8.53 -39.39 -0.34 -1.82 16 20 C 0.13 2.23 4.55 -3.70 -0.02 2.22 16 21 C -0.16 -3.49 2.53 -91.65 -0.23 -3.73 16 22 C 0.50 14.60 6.19 36.00 0.22 14.82 16 23 O -0.70 -21.83 16.82 -20.22 -0.34 -22.17 16 24 O -0.69 -22.92 17.82 -20.23 -0.36 -23.28 16 25 H 0.05 0.81 4.98 -51.93 -0.26 0.55 16 26 H 0.05 0.67 8.14 -51.93 -0.42 0.24 16 27 H 0.06 1.32 7.26 -51.93 -0.38 0.95 16 28 H 0.08 1.56 8.06 -51.93 -0.42 1.14 16 29 H 0.06 0.91 8.14 -51.93 -0.42 0.49 16 30 H 0.07 0.84 8.14 -51.93 -0.42 0.42 16 31 H 0.09 1.10 6.99 -51.93 -0.36 0.73 16 32 H 0.07 0.84 6.69 -51.93 -0.35 0.49 16 33 H 0.42 4.42 6.30 -40.82 -0.26 4.17 16 34 H 0.18 1.31 6.42 -52.48 -0.34 0.97 16 35 H 0.18 0.16 8.06 -52.48 -0.42 -0.26 16 36 H 0.18 1.03 7.39 -52.49 -0.39 0.64 16 37 H 0.18 1.74 7.39 -52.49 -0.39 1.35 16 38 H 0.07 1.14 5.64 -51.93 -0.29 0.85 16 39 H 0.09 1.55 6.50 -51.93 -0.34 1.22 16 40 H 0.07 1.42 8.14 -51.93 -0.42 1.00 16 LS Contribution 339.16 15.07 5.11 5.11 Total: -1.00 -39.69 339.16 -4.79 -44.48 By element: Atomic # 1 Polarization: 20.81 SS G_CDS: -5.88 Total: 14.93 kcal Atomic # 6 Polarization: 21.22 SS G_CDS: -2.96 Total: 18.25 kcal Atomic # 7 Polarization: -15.96 SS G_CDS: -0.61 Total: -16.56 kcal Atomic # 8 Polarization: -52.93 SS G_CDS: -0.63 Total: -53.56 kcal Atomic # 9 Polarization: -12.82 SS G_CDS: 0.18 Total: -12.65 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -39.69 -4.79 -44.48 kcal The number of atoms in the molecule is 40 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. REAL300013493697.mol2 41 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 300.056 kcal (2) G-P(sol) polarization free energy of solvation -39.688 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 260.368 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.791 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.479 kcal (6) G-S(sol) free energy of system = (1) + (5) 255.577 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.24 seconds