Wall clock time and date at job start Wed Jan 15 2020 10:49:48 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.38211 * 120.00406 * 270.27308 * 4 3 2 6 6 C 1.38248 * 120.00629 * 179.97438 * 5 4 3 7 7 C 1.38220 * 119.99964 * 359.97438 * 6 5 4 8 8 C 1.38256 * 119.99613 * 359.97438 * 7 6 5 9 Xx 1.81004 * 119.99582 * 179.97438 * 8 7 6 10 9 F 7.25788 * 53.94038 * 330.78339 * 2 1 3 11 10 F 1.61000 * 90.00107 * 314.99612 * 9 8 7 12 11 F 1.61000 * 89.99892 * 134.99612 * 9 8 7 13 12 F 1.60997 * 90.00162 * 44.99808 * 9 8 7 14 13 F 1.61002 * 89.99725 * 224.99531 * 9 8 7 15 14 C 1.38215 * 120.00270 * 359.81000 * 8 7 6 16 15 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 17 16 C 1.50695 * 109.46944 * 66.04457 * 16 2 1 18 17 C 1.38833 * 119.89298 * 95.27649 * 17 16 2 19 18 N 1.31727 * 120.13137 * 179.97438 * 18 17 16 20 19 C 1.33084 * 119.92571 * 0.02562 * 19 18 17 21 20 C 1.47927 * 120.09858 * 180.02562 * 20 19 18 22 21 O 1.22242 * 120.00203 * 359.97438 * 21 20 19 23 22 O 1.22243 * 119.99746 * 179.97438 * 21 20 19 24 23 C 1.39516 * 119.80030 * 359.97438 * 20 19 18 25 24 N 1.32090 * 119.86134 * 359.74711 * 24 20 19 26 25 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 27 26 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 29 28 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 30 29 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 31 30 H 1.08004 * 119.99569 * 359.97438 * 5 4 3 32 31 H 1.08000 * 120.00268 * 179.97438 * 6 5 4 33 32 H 1.07994 * 119.99846 * 179.97438 * 7 6 5 34 33 H 1.08000 * 120.00117 * 180.02562 * 15 8 7 35 34 H 1.09002 * 109.46783 * 186.04686 * 16 2 1 36 35 H 1.09005 * 109.46676 * 306.04728 * 16 2 1 37 36 H 1.08002 * 119.93385 * 359.95703 * 18 17 16 38 37 H 1.07997 * 120.06858 * 180.02562 * 24 20 19 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 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4910 1.9603 -2.3815 6 6 2.1619 2.5798 -3.5728 7 6 0.9784 3.2855 -3.6809 8 6 0.1235 3.3715 -2.5978 9 9 -2.8031 5.1209 -2.8639 10 9 -0.6433 5.4954 -3.4748 11 9 -2.2088 3.0970 -2.0033 12 9 -1.7084 3.6053 -4.1656 13 9 -1.1437 4.9872 -1.3125 14 6 0.4504 2.7484 -1.4081 15 6 1.9955 -0.7660 1.1376 16 6 1.6370 -2.2204 0.9729 17 6 2.5462 -3.0960 0.3950 18 7 2.2379 -4.3684 0.2492 19 6 1.0522 -4.8150 0.6561 20 6 0.7021 -6.2432 0.4947 21 8 1.5023 -7.0150 -0.0136 22 8 -0.3874 -6.6516 0.8696 23 6 0.1407 -3.9325 1.2364 24 7 0.4605 -2.6594 1.3837 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.5611 1.9274 0.8310 29 1 3.0797 1.3444 0.1083 30 1 3.4156 1.4085 -2.2972 31 1 2.8295 2.5123 -4.4191 32 1 0.7215 3.7697 -4.6114 33 1 -0.2176 2.8152 -0.5621 34 1 3.0798 -0.6611 1.1756 35 1 1.5611 -0.3872 2.0628 36 1 3.5082 -2.7333 0.0642 37 1 -0.8226 -4.2904 1.5686 RHF calculation, no. of doubly occupied orbitals= 66 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 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 REAL300010613823.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 10:49:48 Heat of formation + Delta-G solvation = 333.633533 kcal Electronic energy + Delta-G solvation = -32411.584611 eV Core-core repulsion = 26778.525139 eV Total energy + Delta-G solvation = -5633.059472 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 350.102 amu Computer time = 39.16 seconds Orbital eigenvalues (eV) -43.18880 -43.06319 -42.95408 -42.88829 -42.62774 -40.97557 -40.47599 -37.86392 -36.86346 -33.85771 -33.11760 -32.36152 -32.08635 -31.17472 -27.95438 -27.53156 -24.35040 -23.87552 -23.61834 -22.29658 -21.37414 -19.13891 -17.84998 -17.10833 -16.83466 -16.39095 -16.25998 -15.58327 -15.36570 -15.23502 -14.58179 -14.45976 -14.21131 -14.10837 -13.98093 -13.78581 -13.57531 -13.47933 -13.32834 -13.21044 -13.03935 -13.00090 -12.95781 -12.80552 -12.73540 -12.64632 -12.58719 -12.53167 -12.40352 -12.39955 -12.17555 -11.91185 -11.79897 -11.19404 -10.97076 -10.72307 -10.53817 -10.43152 -10.26470 -10.15046 -8.96246 -8.72158 -8.54348 -7.90913 -7.75427 -7.46619 -4.12643 -3.62905 -2.62041 -0.24417 -0.14055 1.18205 1.70616 2.25149 3.14170 3.31715 3.56131 3.72855 3.85114 3.93708 4.19689 4.26164 4.33964 4.58642 4.62757 4.69985 4.84479 4.87561 4.88838 5.01968 5.05923 5.20579 5.25589 5.28275 5.34495 5.41662 5.46996 5.80790 5.90467 5.93558 6.06848 6.15008 6.47763 6.51169 7.01758 7.81806 8.42096 10.16212 10.62939 Molecular weight = 350.10amu Principal moments of inertia in cm(-1) A = 0.016331 B = 0.002446 C = 0.002347 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1714.121833 B =11446.795323 C =11926.001136 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.013 3.987 2 N -0.532 5.532 3 C 0.090 3.910 4 C -0.020 4.020 5 C -0.079 4.079 6 C -0.062 4.062 7 C -0.113 4.113 8 C 0.376 3.624 9 F -0.135 7.135 10 F -0.177 7.177 11 F -0.160 7.160 12 F -0.169 7.169 13 F -0.174 7.174 14 C -0.110 4.110 15 C 0.118 3.882 16 C 0.053 3.947 17 C 0.055 3.945 18 N -0.404 5.404 19 C 0.040 3.960 20 C 0.535 3.465 21 O -0.654 6.654 22 O -0.674 6.674 23 C 0.075 3.925 24 N -0.446 5.446 25 H 0.064 0.936 26 H 0.087 0.913 27 H 0.035 0.965 28 H 0.062 0.938 29 H 0.109 0.891 30 H 0.169 0.831 31 H 0.179 0.821 32 H 0.182 0.818 33 H 0.180 0.820 34 H 0.095 0.905 35 H 0.058 0.942 36 H 0.159 0.841 37 H 0.175 0.825 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.957 26.756 -4.759 28.942 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 -0.134 4.134 2 N -0.257 5.257 3 C -0.037 4.037 4 C -0.021 4.021 5 C -0.097 4.097 6 C -0.080 4.080 7 C -0.131 4.131 8 C 0.370 3.630 9 F -0.135 7.135 10 F -0.175 7.175 11 F -0.159 7.159 12 F -0.167 7.167 13 F -0.172 7.172 14 C -0.128 4.128 15 C -0.010 4.010 16 C -0.088 4.088 17 C -0.108 4.108 18 N -0.121 5.121 19 C -0.101 4.101 20 C 0.366 3.634 21 O -0.566 6.566 22 O -0.589 6.589 23 C -0.084 4.084 24 N -0.162 5.162 25 H 0.082 0.918 26 H 0.105 0.895 27 H 0.054 0.946 28 H 0.080 0.920 29 H 0.127 0.873 30 H 0.187 0.813 31 H 0.196 0.804 32 H 0.199 0.801 33 H 0.197 0.803 34 H 0.113 0.887 35 H 0.076 0.924 36 H 0.176 0.824 37 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges 10.031 26.021 -5.203 28.369 hybrid contribution -1.649 1.570 0.584 2.350 sum 8.382 27.591 -4.619 29.204 Atomic orbital electron populations 1.22619 0.85965 1.04471 1.00377 1.62028 1.09419 1.10708 1.43516 1.21213 1.02112 0.89064 0.91319 1.19981 0.88977 0.94898 0.98217 1.21769 1.00853 0.96009 0.91059 1.21479 0.92050 0.94512 0.99913 1.21944 0.90326 1.00661 1.00168 1.26721 0.51565 0.88751 0.95928 2.00000 1.78217 1.43259 1.92035 1.99919 1.61344 1.57098 1.99167 1.99923 1.88876 1.27552 1.99532 1.99922 1.95456 1.45805 1.75558 1.99920 1.73502 1.70541 1.73244 1.21849 0.97423 0.95765 0.97791 1.20819 1.00198 0.88081 0.91893 1.21875 0.92183 0.96378 0.98385 1.23634 1.00250 0.90283 0.96604 1.68771 1.18050 1.13402 1.11861 1.25851 0.88879 1.03622 0.91764 1.16388 0.85237 0.82241 0.79514 1.90760 1.56397 1.56487 1.52965 1.90778 1.28757 1.78099 1.61251 1.23964 1.01291 0.87921 0.95263 1.68162 1.17008 1.16328 1.14739 0.91761 0.89466 0.94592 0.91981 0.87337 0.81331 0.80371 0.80070 0.80272 0.88658 0.92393 0.82402 0.80747 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 732. 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 8.89 60.07 0.53 0.67 16 2 N -0.53 -4.27 4.74 -245.82 -1.17 -5.44 16 3 C 0.09 0.35 5.12 -4.98 -0.03 0.32 16 4 C -0.02 -0.07 4.88 -104.63 -0.51 -0.59 16 5 C -0.08 -0.12 9.70 -39.59 -0.38 -0.51 16 6 C -0.06 -0.07 10.05 -39.58 -0.40 -0.47 16 7 C -0.11 -0.50 8.62 -39.58 -0.34 -0.84 16 8 C 0.38 2.97 4.82 -39.58 -0.19 2.78 16 9 F -0.14 -2.49 16.66 2.25 0.04 -2.45 16 10 F -0.18 -2.50 15.31 2.25 0.03 -2.47 16 11 F -0.16 -2.47 15.31 2.25 0.03 -2.44 16 12 F -0.17 -2.51 15.32 2.25 0.03 -2.47 16 13 F -0.17 -2.53 15.31 2.25 0.03 -2.50 16 14 C -0.11 -0.67 6.54 -39.58 -0.26 -0.93 16 15 C 0.12 1.09 5.30 -4.98 -0.03 1.06 16 16 C 0.05 0.80 5.71 -82.25 -0.47 0.33 16 17 C 0.05 0.93 10.86 -17.38 -0.19 0.74 16 18 N -0.40 -9.41 10.24 -9.63 -0.10 -9.51 16 19 C 0.04 1.04 6.75 -82.88 -0.56 0.48 16 20 C 0.53 17.26 8.05 34.70 0.28 17.54 16 21 O -0.65 -23.14 17.80 -20.49 -0.36 -23.50 16 22 O -0.67 -22.84 17.24 -20.49 -0.35 -23.20 16 23 C 0.08 1.64 10.78 -16.96 -0.18 1.46 16 24 N -0.45 -8.03 8.91 -8.91 -0.08 -8.11 16 25 H 0.06 0.60 6.16 -51.93 -0.32 0.28 16 26 H 0.09 1.19 6.13 -51.93 -0.32 0.88 16 27 H 0.04 0.33 8.14 -51.93 -0.42 -0.09 16 28 H 0.06 0.21 8.07 -51.92 -0.42 -0.21 16 29 H 0.11 0.14 7.88 -51.93 -0.41 -0.27 16 30 H 0.17 -0.12 8.06 -52.48 -0.42 -0.55 16 31 H 0.18 -0.39 8.06 -52.49 -0.42 -0.81 16 32 H 0.18 0.69 7.40 -52.49 -0.39 0.30 16 33 H 0.18 1.16 7.38 -52.49 -0.39 0.77 16 34 H 0.10 0.58 7.84 -51.93 -0.41 0.17 16 35 H 0.06 0.53 8.12 -51.93 -0.42 0.10 16 36 H 0.16 1.94 8.06 -52.49 -0.42 1.52 16 37 H 0.18 3.74 7.64 -52.49 -0.40 3.33 16 LS Contribution 341.84 15.07 5.15 5.15 Total: -1.00 -44.83 341.84 -4.62 -49.45 By element: Atomic # 1 Polarization: 10.60 SS G_CDS: -5.16 Total: 5.44 kcal Atomic # 6 Polarization: 24.77 SS G_CDS: -2.72 Total: 22.05 kcal Atomic # 7 Polarization: -21.71 SS G_CDS: -1.34 Total: -23.06 kcal Atomic # 8 Polarization: -45.98 SS G_CDS: -0.72 Total: -46.70 kcal Atomic # 9 Polarization: -12.51 SS G_CDS: 0.18 Total: -12.33 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -44.83 -4.62 -49.45 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. REAL300010613823.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 383.088 kcal (2) G-P(sol) polarization free energy of solvation -44.833 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 338.255 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.621 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.454 kcal (6) G-S(sol) free energy of system = (1) + (5) 333.634 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.17 seconds