Wall clock time and date at job start Mon Jan 13 2020 17:43:43 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 * 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 O 2 2 C 1.21922 * 1 3 3 O 1.21926 * 120.00089 * 2 1 4 4 C 1.50700 * 119.99918 * 179.73073 * 2 1 3 5 5 C 1.53405 * 109.45736 * 316.28583 * 4 2 1 6 6 C 1.52151 * 107.84420 * 64.32087 * 5 4 2 7 7 C 1.33091 * 113.76094 * 58.27745 * 6 5 4 8 8 C 1.52149 * 113.75634 * 0.02562 * 7 6 5 9 9 C 1.53491 * 107.68449 * 58.41021 * 8 7 6 10 10 C 1.53026 * 109.53690 * 304.17936 * 9 8 7 11 11 C 1.53035 * 109.45948 * 76.36587 * 4 2 1 12 12 C 1.50699 * 109.45600 * 0.02562 * 11 4 2 13 13 O 1.21290 * 119.99917 * 275.89328 * 12 11 4 14 14 N 1.34779 * 120.00207 * 95.89512 * 12 11 4 15 15 C 1.39921 * 120.00005 * 184.08112 * 14 12 11 16 16 C 1.38855 * 120.07213 * 328.59280 * 15 14 12 17 17 C 1.38128 * 119.92830 * 180.02562 * 16 15 14 18 18 C 1.38263 * 120.07474 * 0.02562 * 17 16 15 19 19 C 1.38302 * 120.13887 * 0.02562 * 18 17 16 20 Xx 1.80999 * 119.96644 * 179.97438 * 19 18 17 21 20 F 8.28218 * 96.27295 * 316.84646 * 2 1 3 22 21 F 1.60999 * 89.99785 * 315.00240 * 20 19 18 23 22 F 1.61000 * 89.99973 * 134.99799 * 20 19 18 24 23 F 1.61001 * 89.99721 * 44.99956 * 20 19 18 25 24 F 1.60996 * 90.00053 * 225.00164 * 20 19 18 26 25 C 1.38093 * 120.06850 * 359.67974 * 19 18 17 27 26 H 1.09001 * 109.45888 * 196.33626 * 4 2 1 28 27 H 1.09004 * 110.76318 * 302.25415 * 5 4 2 29 28 H 1.08002 * 123.11483 * 238.24503 * 6 5 4 30 29 H 1.07999 * 123.11867 * 179.97438 * 7 6 5 31 30 H 1.09004 * 110.77161 * 179.66695 * 8 7 6 32 31 H 1.08994 * 109.46245 * 64.19746 * 9 8 7 33 32 H 1.09000 * 109.45851 * 184.16211 * 9 8 7 34 33 H 1.08997 * 109.46038 * 239.98300 * 10 9 8 35 34 H 1.08999 * 109.46239 * 120.01897 * 10 9 8 36 35 H 1.08997 * 109.45437 * 119.95275 * 11 4 2 37 36 H 0.96995 * 119.99588 * 4.08173 * 14 12 11 38 37 H 1.08003 * 120.03297 * 359.97438 * 16 15 14 39 38 H 1.07999 * 119.96241 * 179.97438 * 17 16 15 40 39 H 1.07994 * 119.93096 * 179.97438 * 18 17 16 41 40 H 1.08006 * 120.03384 * 179.97438 * 26 19 18 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 6 1.3228 -2.2657 1.0102 6 6 -0.0827 -2.5754 0.5165 7 6 -0.1172 -3.1130 -0.7005 8 6 1.2565 -3.2990 -1.3276 9 6 2.0781 -4.1974 -0.3927 10 6 2.1178 -3.5793 1.0066 11 6 1.9330 -1.9233 -1.3932 12 6 1.1541 -1.0234 -2.3176 13 8 -0.0558 -1.0985 -2.3598 14 7 1.8017 -0.1352 -3.0974 15 6 1.0753 0.7585 -3.8920 16 6 -0.1591 0.3861 -4.4075 17 6 -0.8735 1.2705 -5.1920 18 6 -0.3606 2.5252 -5.4646 19 6 0.8691 2.8988 -4.9536 20 9 2.1242 6.0059 -5.6307 21 9 1.1216 4.3716 -6.8602 22 9 1.9511 4.7129 -3.7676 23 9 0.0984 5.1948 -5.0002 24 9 2.9743 3.8896 -5.6276 25 6 1.5854 2.0215 -4.1636 26 1 3.0084 -1.1251 0.2944 27 1 1.3051 -1.8276 2.0082 28 1 -0.9699 -2.3779 1.0998 29 1 -1.0351 -3.3921 -1.1965 30 1 1.1720 -3.7466 -2.3179 31 1 1.6183 -5.1842 -0.3408 32 1 3.0936 -4.2898 -0.7778 33 1 3.1521 -3.3783 1.2856 34 1 1.6768 -4.2728 1.7226 35 1 2.9499 -2.0363 -1.7691 36 1 2.7714 -0.1155 -3.1078 37 1 -0.5598 -0.5943 -4.1960 38 1 -1.8334 0.9813 -5.5936 39 1 -0.9209 3.2147 -6.0786 40 1 2.5458 2.3137 -3.7651 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. 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 REAL300000674688.mol2 41 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 17:43:43 Heat of formation + Delta-G solvation = 269.253513 kcal Electronic energy + Delta-G solvation = -36945.986265 eV Core-core repulsion = 31122.304696 eV Total energy + Delta-G solvation = -5823.681569 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 364.111 amu Computer time = 11.15 seconds Orbital eigenvalues (eV) -42.98861 -42.93582 -42.37039 -42.19760 -42.04429 -41.28681 -40.11998 -38.11148 -36.57881 -34.82320 -32.24488 -31.44465 -31.37972 -30.44571 -30.20301 -29.54231 -24.30966 -23.16920 -22.64099 -21.88911 -20.91193 -20.16912 -18.33610 -17.70729 -16.87438 -16.78080 -16.30858 -15.66376 -15.37442 -15.14418 -14.59363 -14.42537 -14.24227 -13.85202 -13.77123 -13.60732 -13.38351 -13.09850 -12.95083 -12.92377 -12.78931 -12.64243 -12.60984 -12.48832 -12.41715 -12.38275 -12.27748 -12.03256 -11.92297 -11.86000 -11.76663 -11.68525 -11.64993 -11.36513 -11.06160 -10.94704 -10.73493 -10.51844 -10.41183 -9.89719 -9.72362 -9.54773 -9.42354 -9.29326 -8.53172 -8.15041 -7.52360 -7.48329 -6.98485 -3.69588 -3.32032 -1.95244 0.48844 0.57728 2.75586 2.82465 3.11489 3.32961 3.95545 4.23906 4.41547 4.59407 4.67835 4.81339 4.92383 4.99174 5.13491 5.29841 5.35788 5.42855 5.50738 5.55899 5.65692 5.71103 5.77619 5.78345 5.87099 5.94184 5.97939 6.05009 6.16966 6.22461 6.34737 6.47224 6.49193 6.55463 6.66399 6.80151 6.86037 7.34448 7.39294 7.71670 8.37071 10.50696 10.89767 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.018849 B = 0.003137 C = 0.003002 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1485.100392 B = 8924.083066 C = 9324.227271 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.657 6.657 2 C 0.484 3.516 3 O -0.698 6.698 4 C -0.146 4.146 5 C -0.043 4.043 6 C -0.096 4.096 7 C -0.170 4.170 8 C -0.039 4.039 9 C -0.107 4.107 10 C -0.114 4.114 11 C -0.070 4.070 12 C 0.530 3.470 13 O -0.466 6.466 14 N -0.666 5.666 15 C 0.234 3.766 16 C -0.114 4.114 17 C -0.046 4.046 18 C -0.140 4.140 19 C 0.396 3.604 20 F -0.035 7.035 21 F -0.247 7.247 22 F -0.203 7.203 23 F -0.183 7.183 24 F -0.136 7.136 25 C -0.152 4.152 26 H 0.070 0.930 27 H 0.073 0.927 28 H 0.109 0.891 29 H 0.110 0.890 30 H 0.074 0.926 31 H 0.064 0.936 32 H 0.060 0.940 33 H 0.060 0.940 34 H 0.060 0.940 35 H 0.079 0.921 36 H 0.416 0.584 37 H 0.180 0.820 38 H 0.177 0.823 39 H 0.175 0.825 40 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.969 -10.842 -9.166 14.230 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 O -0.570 6.570 2 C 0.317 3.683 3 O -0.615 6.615 4 C -0.168 4.168 5 C -0.061 4.061 6 C -0.114 4.114 7 C -0.188 4.188 8 C -0.058 4.058 9 C -0.145 4.145 10 C -0.151 4.151 11 C -0.092 4.092 12 C 0.318 3.682 13 O -0.335 6.335 14 N -0.310 5.310 15 C 0.135 3.865 16 C -0.134 4.134 17 C -0.065 4.065 18 C -0.159 4.159 19 C 0.388 3.612 20 F -0.035 7.035 21 F -0.244 7.244 22 F -0.201 7.201 23 F -0.181 7.181 24 F -0.135 7.135 25 C -0.173 4.173 26 H 0.088 0.912 27 H 0.091 0.909 28 H 0.127 0.873 29 H 0.128 0.872 30 H 0.092 0.908 31 H 0.083 0.917 32 H 0.078 0.922 33 H 0.079 0.921 34 H 0.079 0.921 35 H 0.098 0.902 36 H 0.252 0.748 37 H 0.197 0.803 38 H 0.195 0.805 39 H 0.192 0.808 40 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges -0.106 -10.673 -9.070 14.007 hybrid contribution 1.416 1.438 -0.027 2.019 sum 1.310 -9.235 -9.096 13.028 Atomic orbital electron populations 1.90712 1.16810 1.89415 1.60113 1.18125 0.86812 0.85605 0.77722 1.90680 1.74125 1.33884 1.62857 1.22721 1.01553 1.01465 0.91015 1.20452 0.93502 0.93627 0.98560 1.23253 0.96133 0.94909 0.97091 1.23033 0.95419 1.04762 0.95581 1.20433 0.94410 0.92478 0.98439 1.21623 0.99166 0.98304 0.95397 1.21718 0.99826 0.96926 0.96649 1.21247 0.97970 0.94254 0.95722 1.20898 0.88925 0.79896 0.78461 1.90642 1.13384 1.66779 1.62695 1.43873 1.10751 1.33635 1.42694 1.17315 0.92771 0.85071 0.91343 1.22056 0.93422 1.03473 0.94435 1.21241 1.00111 0.88012 0.97093 1.21716 0.92742 0.97142 1.04269 1.26207 0.88725 0.45511 1.00759 1.99963 1.41317 1.71850 1.90367 1.99925 1.52246 1.95767 1.76493 1.99928 1.87988 1.93837 1.38320 1.99918 1.48438 1.78218 1.91559 1.99953 1.93627 1.98907 1.21049 1.21388 1.06443 0.88986 1.00474 0.91168 0.90892 0.87298 0.87196 0.90756 0.91706 0.92160 0.92142 0.92144 0.90242 0.74753 0.80274 0.80542 0.80786 0.80441 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 162. 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 O -0.66 -20.85 14.03 -26.66 -0.37 -21.23 16 2 C 0.48 14.02 5.19 36.01 0.19 14.21 16 3 O -0.70 -22.96 17.99 -20.23 -0.36 -23.32 16 4 C -0.15 -3.16 2.59 -91.54 -0.24 -3.40 16 5 C -0.04 -0.82 3.05 -90.56 -0.28 -1.10 16 6 C -0.10 -1.90 7.67 -35.38 -0.27 -2.17 16 7 C -0.17 -3.03 7.66 -35.38 -0.27 -3.30 16 8 C -0.04 -0.58 3.01 -90.57 -0.27 -0.86 16 9 C -0.11 -1.36 5.67 -26.46 -0.15 -1.51 16 10 C -0.11 -1.62 5.68 -26.44 -0.15 -1.77 16 11 C -0.07 -1.22 2.53 -91.52 -0.23 -1.45 16 12 C 0.53 9.91 4.64 -10.98 -0.05 9.86 16 13 O -0.47 -9.76 10.46 -14.44 -0.15 -9.91 16 14 N -0.67 -10.50 5.35 -9.86 -0.05 -10.56 16 15 C 0.23 3.52 6.36 -83.69 -0.53 2.98 16 16 C -0.11 -1.47 8.72 -39.39 -0.34 -1.81 16 17 C -0.05 -0.46 10.04 -39.61 -0.40 -0.86 16 18 C -0.14 -1.68 8.62 -39.55 -0.34 -2.02 16 19 C 0.40 6.17 4.82 -39.61 -0.19 5.98 16 20 F -0.04 -0.74 16.65 2.25 0.04 -0.70 16 21 F -0.25 -4.68 15.31 2.25 0.03 -4.65 16 22 F -0.20 -4.49 15.29 2.25 0.03 -4.46 16 23 F -0.18 -3.71 15.29 2.25 0.03 -3.68 16 24 F -0.14 -2.58 15.33 2.25 0.03 -2.54 16 25 C -0.15 -2.34 8.53 -39.39 -0.34 -2.67 16 26 H 0.07 1.47 8.14 -51.93 -0.42 1.05 16 27 H 0.07 1.47 8.14 -51.93 -0.42 1.05 16 28 H 0.11 2.22 8.06 -52.49 -0.42 1.80 16 29 H 0.11 1.88 8.06 -52.49 -0.42 1.46 16 30 H 0.07 0.96 8.14 -51.93 -0.42 0.54 16 31 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 32 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 33 H 0.06 0.80 8.14 -51.93 -0.42 0.37 16 34 H 0.06 0.78 8.14 -51.93 -0.42 0.36 16 35 H 0.08 1.09 8.08 -51.93 -0.42 0.67 16 36 H 0.42 5.30 8.76 -40.82 -0.36 4.95 16 37 H 0.18 2.35 5.96 -52.48 -0.31 2.04 16 38 H 0.18 1.00 8.06 -52.49 -0.42 0.58 16 39 H 0.17 1.83 7.39 -52.49 -0.39 1.44 16 40 H 0.18 2.73 7.39 -52.48 -0.39 2.35 16 LS Contribution 339.24 15.07 5.11 5.11 Total: -1.00 -41.04 339.24 -5.61 -46.65 By element: Atomic # 1 Polarization: 25.27 SS G_CDS: -6.09 Total: 19.17 kcal Atomic # 6 Polarization: 13.98 SS G_CDS: -3.87 Total: 10.11 kcal Atomic # 7 Polarization: -10.50 SS G_CDS: -0.05 Total: -10.56 kcal Atomic # 8 Polarization: -53.57 SS G_CDS: -0.89 Total: -54.46 kcal Atomic # 9 Polarization: -16.20 SS G_CDS: 0.18 Total: -16.03 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -41.04 -5.61 -46.65 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. REAL300000674688.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 315.904 kcal (2) G-P(sol) polarization free energy of solvation -41.036 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 274.868 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.614 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.650 kcal (6) G-S(sol) free energy of system = (1) + (5) 269.254 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.15 seconds