Wall clock time and date at job start Wed Jan 15 2020 10:05:02 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 C 1.53006 * 1 3 3 C 1.50697 * 109.47239 * 2 1 4 4 C 1.35233 * 125.48670 * 260.28068 * 3 2 1 5 5 C 1.40192 * 107.20951 * 179.97438 * 4 3 2 6 6 C 1.37825 * 106.53274 * 0.02562 * 5 4 3 7 7 C 1.46125 * 126.09944 * 180.02562 * 6 5 4 8 8 O 1.22498 * 119.99893 * 0.02562 * 7 6 5 9 9 O 1.22496 * 120.00289 * 179.97438 * 7 6 5 10 10 O 1.33812 * 125.48997 * 79.97125 * 3 2 1 11 11 N 1.46902 * 109.46626 * 119.99840 * 2 1 3 12 12 C 1.46903 * 111.00170 * 306.04234 * 11 2 1 13 13 C 1.46890 * 111.00374 * 70.00094 * 11 2 1 14 14 C 1.50697 * 109.47465 * 169.99557 * 13 11 2 15 15 C 1.38206 * 120.00292 * 270.27289 * 14 13 11 16 16 C 1.38261 * 120.00391 * 179.97438 * 15 14 13 17 17 C 1.38214 * 119.99831 * 359.97438 * 16 15 14 18 18 C 1.38262 * 119.99656 * 359.97438 * 17 16 15 19 Xx 1.81002 * 119.99461 * 179.97438 * 18 17 16 20 19 F 8.58455 * 86.25147 * 118.99776 * 2 1 3 21 20 F 1.60996 * 90.00197 * 314.99960 * 19 18 17 22 21 F 1.61004 * 89.99921 * 134.99786 * 19 18 17 23 22 F 1.60997 * 90.00093 * 44.99956 * 19 18 17 24 23 F 1.61008 * 89.99766 * 224.99666 * 19 18 17 25 24 C 1.38206 * 120.00325 * 359.81384 * 18 17 16 26 25 H 1.09001 * 109.47002 * 60.00070 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00336 * 1 2 3 29 28 H 1.09000 * 109.47050 * 239.99664 * 2 1 3 30 29 H 1.08001 * 126.39609 * 359.97438 * 4 3 2 31 30 H 1.07997 * 126.73239 * 179.97438 * 5 4 3 32 31 H 1.08997 * 109.46958 * 59.99852 * 12 11 2 33 32 H 1.08998 * 109.47182 * 180.02562 * 12 11 2 34 33 H 1.09004 * 109.47203 * 300.00492 * 12 11 2 35 34 H 1.09002 * 109.47248 * 290.00101 * 13 11 2 36 35 H 1.09002 * 109.47150 * 49.99746 * 13 11 2 37 36 H 1.08001 * 119.99959 * 359.97438 * 15 14 13 38 37 H 1.07996 * 120.00298 * 179.97438 * 16 15 14 39 38 H 1.07993 * 120.00384 * 179.97438 * 17 16 15 40 39 H 1.08005 * 120.00128 * 180.02562 * 25 18 17 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 2.0324 1.4208 0.0000 4 6 2.4694 2.0989 -1.0853 5 6 2.8426 3.3789 -0.6521 6 6 2.6096 3.4168 0.7058 7 6 2.8507 4.5555 1.5893 8 8 3.3009 5.5997 1.1336 9 8 2.6017 4.4663 2.7853 10 8 2.1125 2.2164 1.0729 11 7 2.0196 -0.6925 1.1995 12 6 1.4343 -0.1148 2.4167 13 6 1.7529 -2.1348 1.1205 14 6 2.4773 -2.8416 2.2370 15 6 3.7672 -3.2987 2.0435 16 6 4.4321 -3.9467 3.0680 17 6 3.8070 -4.1369 4.2859 18 6 2.5170 -3.6787 4.4798 19 9 0.9688 -4.1527 7.4923 20 9 2.2179 -5.4519 6.1030 21 9 1.1783 -2.4049 6.0463 22 9 3.0365 -3.4576 6.8356 23 9 0.3597 -4.3992 5.3136 24 6 1.8540 -3.0271 3.4571 25 1 -0.3633 0.5138 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 2.5212 1.7244 -2.0970 30 1 3.2363 4.1782 -1.2625 31 1 0.3490 -0.2082 2.3776 32 1 1.8139 -0.6456 3.2897 33 1 1.7059 0.9386 2.4859 34 1 0.6813 -2.3118 1.2133 35 1 2.1025 -2.5170 0.1614 36 1 4.2558 -3.1497 1.0919 37 1 5.4398 -4.3043 2.9166 38 1 4.3260 -4.6434 5.0861 39 1 0.8465 -2.6688 3.6088 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300010613791.mol2 40 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 10:05:02 Heat of formation + Delta-G solvation = 258.858033 kcal Electronic energy + Delta-G solvation = -33872.475719 eV Core-core repulsion = 28176.569509 eV Total energy + Delta-G solvation = -5695.906210 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 10.85 seconds Orbital eigenvalues (eV) -44.36451 -44.24884 -44.13917 -44.06988 -43.55728 -43.40816 -41.29710 -39.56275 -38.92542 -35.25014 -34.29324 -33.70730 -32.39587 -31.58600 -29.49909 -28.47331 -26.36624 -24.38027 -23.89640 -22.76552 -22.04337 -21.08560 -20.69855 -18.16187 -17.94402 -17.28743 -17.17036 -17.01662 -16.74315 -15.94895 -15.76285 -15.55471 -15.23543 -15.20568 -15.10726 -15.05765 -14.96216 -14.76585 -14.65146 -14.36701 -14.14676 -14.11729 -14.08443 -13.98872 -13.88264 -13.85311 -13.77519 -13.65652 -13.59307 -13.24268 -13.15856 -13.04304 -12.78343 -12.50434 -12.25391 -12.21569 -12.10635 -11.87593 -11.45149 -10.79400 -10.68319 -10.67223 -10.57062 -10.55407 -10.25491 -9.51092 -9.16294 -5.24606 -4.79965 -3.04974 -0.59975 -0.42182 0.47075 1.59116 1.96951 2.06313 2.73817 2.89001 3.07527 3.25066 3.45977 3.56399 3.59378 3.73403 3.91640 4.03928 4.09610 4.18569 4.25099 4.29732 4.31729 4.41761 4.47988 4.61387 4.70699 4.71817 4.81152 4.84915 4.87272 4.96892 5.04961 5.05723 5.21508 5.25924 5.36246 5.62732 5.78808 5.97785 6.26545 7.55853 8.01887 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.013438 B = 0.002955 C = 0.002735 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2083.123202 B = 9471.874195 C =10234.046500 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.189 4.189 2 C 0.173 3.827 3 C -0.005 4.005 4 C -0.204 4.204 5 C -0.167 4.167 6 C -0.124 4.124 7 C 0.542 3.458 8 O -0.702 6.702 9 O -0.720 6.720 10 O -0.159 6.159 11 N -0.534 5.534 12 C 0.005 3.995 13 C 0.085 3.915 14 C -0.021 4.021 15 C -0.061 4.061 16 C -0.036 4.036 17 C -0.117 4.117 18 C 0.322 3.678 19 F -0.217 7.217 20 F -0.153 7.153 21 F -0.173 7.173 22 F -0.164 7.164 23 F -0.163 7.163 24 C -0.124 4.124 25 H 0.076 0.924 26 H 0.103 0.897 27 H 0.036 0.964 28 H 0.166 0.834 29 H 0.198 0.802 30 H 0.147 0.853 31 H 0.046 0.954 32 H 0.068 0.932 33 H 0.047 0.953 34 H 0.074 0.926 35 H 0.156 0.844 36 H 0.211 0.789 37 H 0.227 0.773 38 H 0.188 0.812 39 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.409 -30.346 -12.946 33.080 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 -0.247 4.247 2 C 0.065 3.935 3 C -0.058 4.058 4 C -0.223 4.223 5 C -0.186 4.186 6 C -0.176 4.176 7 C 0.380 3.620 8 O -0.620 6.620 9 O -0.638 6.638 10 O -0.055 6.055 11 N -0.257 5.257 12 C -0.143 4.143 13 C -0.041 4.041 14 C -0.022 4.022 15 C -0.078 4.078 16 C -0.053 4.053 17 C -0.135 4.135 18 C 0.318 3.682 19 F -0.217 7.217 20 F -0.152 7.152 21 F -0.171 7.171 22 F -0.163 7.163 23 F -0.162 7.162 24 C -0.143 4.143 25 H 0.095 0.905 26 H 0.121 0.879 27 H 0.056 0.944 28 H 0.183 0.817 29 H 0.215 0.785 30 H 0.165 0.835 31 H 0.064 0.936 32 H 0.087 0.913 33 H 0.066 0.934 34 H 0.092 0.908 35 H 0.174 0.826 36 H 0.227 0.773 37 H 0.243 0.757 38 H 0.205 0.795 39 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges 2.904 -30.015 -12.409 32.609 hybrid contribution -1.807 0.722 2.127 2.883 sum 1.096 -29.293 -10.282 31.065 Atomic orbital electron populations 1.22548 0.94838 1.04430 1.02912 1.20595 0.93711 0.83563 0.95588 1.23577 1.02623 0.94887 0.84673 1.21729 1.06716 0.92711 1.01149 1.22409 1.03678 0.99984 0.92565 1.24886 1.07661 0.87508 0.97562 1.16102 0.77214 0.83733 0.84944 1.90769 1.57459 1.32459 1.81292 1.90759 1.63776 1.87913 1.21343 1.84154 1.63392 1.21066 1.36848 1.62202 1.58889 1.03170 1.01489 1.22670 0.98162 1.00444 0.93049 1.21518 0.99703 0.85261 0.97608 1.20187 0.95371 0.97552 0.89066 1.22318 0.91576 0.91254 1.02686 1.22160 1.01816 0.96215 0.85093 1.22401 0.88472 1.01430 1.01180 1.27858 0.85542 1.08857 0.45921 2.00000 1.90523 1.40210 1.91012 1.99918 1.99882 1.32091 1.83330 1.99924 1.94147 1.23983 1.99094 1.99923 1.65632 1.55415 1.95312 1.99918 1.83195 1.64227 1.68884 1.21983 1.05233 0.98930 0.88107 0.90470 0.87875 0.94449 0.81729 0.78511 0.83496 0.93594 0.91337 0.93402 0.90808 0.82641 0.77257 0.75670 0.79537 0.81510 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 174. 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 -0.19 -2.82 8.43 71.98 0.61 -2.22 16 2 C 0.17 2.85 2.77 44.17 0.12 2.97 16 3 C -0.01 -0.16 6.03 24.99 0.15 -0.01 16 4 C -0.20 -6.22 10.75 22.05 0.24 -5.99 16 5 C -0.17 -7.33 10.69 22.65 0.24 -7.09 16 6 C -0.12 -6.91 7.18 24.22 0.17 -6.74 16 7 C 0.54 38.26 8.02 69.87 0.56 38.82 16 8 O -0.70 -52.15 17.78 17.10 0.30 -51.84 16 9 O -0.72 -55.36 18.01 20.03 0.36 -55.00 16 10 O -0.16 -7.45 7.80 0.17 0.00 -7.45 16 11 N -0.53 -8.71 4.69 -906.05 -4.25 -12.96 16 12 C 0.00 0.12 8.45 127.69 1.08 1.20 16 13 C 0.08 0.42 4.69 85.56 0.40 0.82 16 14 C -0.02 -0.13 4.89 -19.87 -0.10 -0.23 16 15 C -0.06 0.03 9.70 22.27 0.22 0.25 16 16 C -0.04 0.03 10.05 22.27 0.22 0.26 16 17 C -0.12 -1.00 8.62 22.27 0.19 -0.81 16 18 C 0.32 5.72 4.82 22.27 0.11 5.82 16 19 F -0.22 -9.30 16.66 44.97 0.75 -8.55 16 20 F -0.15 -4.66 15.31 44.97 0.69 -3.97 16 21 F -0.17 -6.36 15.31 44.97 0.69 -5.67 16 22 F -0.16 -5.53 15.32 44.97 0.69 -4.84 16 23 F -0.16 -5.32 15.31 44.97 0.69 -4.63 16 24 C -0.12 -1.71 6.47 22.27 0.14 -1.57 16 25 H 0.08 1.11 8.14 -2.39 -0.02 1.09 16 26 H 0.10 0.76 6.91 -2.39 -0.02 0.75 16 27 H 0.04 0.82 6.33 -2.39 -0.02 0.80 16 28 H 0.17 1.05 7.92 -2.39 -0.02 1.03 16 29 H 0.20 3.69 8.06 -2.91 -0.02 3.66 16 30 H 0.15 6.29 8.06 -2.91 -0.02 6.26 16 31 H 0.05 1.06 6.21 -2.39 -0.01 1.05 16 32 H 0.07 1.68 5.89 -2.39 -0.01 1.67 16 33 H 0.05 1.81 5.19 -2.39 -0.01 1.80 16 34 H 0.07 0.29 7.00 -2.39 -0.02 0.27 16 35 H 0.16 -0.61 7.88 -2.39 -0.02 -0.63 16 36 H 0.21 -1.67 8.06 -2.91 -0.02 -1.69 16 37 H 0.23 -2.24 8.06 -2.91 -0.02 -2.26 16 38 H 0.19 1.41 7.40 -2.91 -0.02 1.39 16 39 H 0.17 2.71 7.33 -2.91 -0.02 2.69 16 Total: -1.00 -115.53 346.18 3.99 -111.54 By element: Atomic # 1 Polarization: 18.16 SS G_CDS: -0.28 Total: 17.88 kcal Atomic # 6 Polarization: 21.15 SS G_CDS: 4.36 Total: 25.51 kcal Atomic # 7 Polarization: -8.71 SS G_CDS: -4.25 Total: -12.96 kcal Atomic # 8 Polarization: -114.96 SS G_CDS: 0.67 Total: -114.29 kcal Atomic # 9 Polarization: -31.17 SS G_CDS: 3.50 Total: -27.66 kcal Total: -115.53 3.99 -111.54 kcal The number of atoms in the molecule is 39 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. REAL300010613791.mol2 40 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 370.394 kcal (2) G-P(sol) polarization free energy of solvation -115.529 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 254.865 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.993 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.536 kcal (6) G-S(sol) free energy of system = (1) + (5) 258.858 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.85 seconds