Wall clock time and date at job start Mon Jan 13 2020 19:04:29 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 1.52999 * 109.46623 * 2 1 4 4 C 1.50700 * 109.47526 * 294.99769 * 3 2 1 5 5 O 1.21921 * 119.99547 * 0.02562 * 4 3 2 6 6 O 1.21921 * 120.00072 * 180.02562 * 4 3 2 7 7 C 1.52997 * 109.47127 * 119.99936 * 2 1 3 8 8 C 1.50698 * 109.46933 * 65.00194 * 7 2 1 9 9 O 1.21278 * 120.00153 * 0.02562 * 8 7 2 10 10 N 1.34777 * 119.99931 * 179.97438 * 8 7 2 11 11 C 1.46499 * 119.99946 * 0.02562 * 10 8 7 12 12 C 1.46500 * 120.00168 * 180.02562 * 10 8 7 13 13 C 1.50700 * 109.47252 * 90.00054 * 12 10 8 14 14 C 1.38211 * 120.00004 * 270.27461 * 13 12 10 15 15 C 1.38253 * 120.00203 * 179.97438 * 14 13 12 16 16 C 1.38218 * 119.99920 * 359.97438 * 15 14 13 17 17 C 1.38252 * 119.99863 * 359.97438 * 16 15 14 18 Xx 1.80997 * 119.99938 * 179.97438 * 17 16 15 19 18 F 9.09042 * 144.15438 * 254.64257 * 7 1 2 20 19 F 1.60999 * 90.00277 * 314.99906 * 18 17 16 21 20 F 1.61005 * 90.00177 * 134.99908 * 18 17 16 22 21 F 1.61002 * 90.00016 * 45.00210 * 18 17 16 23 22 F 1.60992 * 90.00101 * 224.99867 * 18 17 16 24 23 C 1.38213 * 120.00275 * 359.81482 * 17 16 15 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.09001 * 109.47317 * 55.00458 * 3 2 1 30 29 H 1.09007 * 109.46669 * 175.00116 * 3 2 1 31 30 H 1.09000 * 109.46875 * 184.99989 * 7 2 1 32 31 H 1.08998 * 109.47192 * 305.00392 * 7 2 1 33 32 H 1.08994 * 109.47176 * 90.00024 * 11 10 8 34 33 H 1.09004 * 109.47112 * 210.00094 * 11 10 8 35 34 H 1.08996 * 109.47260 * 329.99448 * 11 10 8 36 35 H 1.09001 * 109.47381 * 210.00134 * 12 10 8 37 36 H 1.09009 * 109.47139 * 330.00088 * 12 10 8 38 37 H 1.08006 * 120.00090 * 359.97438 * 14 13 12 39 38 H 1.08008 * 120.00224 * 179.97438 * 15 14 13 40 39 H 1.08002 * 119.99816 * 179.97438 * 16 15 14 41 40 H 1.07998 * 120.00756 * 180.02562 * 24 17 16 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 1.4425 0.0000 4 6 1.6413 2.1163 -1.2877 5 8 1.0076 1.5000 -2.1274 6 8 1.9524 3.2777 -1.4897 7 6 2.0401 -0.7212 1.2492 8 6 1.6414 -2.1733 1.1888 9 8 1.0118 -2.5903 0.2398 10 7 1.9854 -3.0087 2.1889 11 6 2.7464 -2.5050 3.3350 12 6 1.5984 -4.4204 2.1300 13 6 2.6797 -5.2093 1.4376 14 6 2.6433 -5.3755 0.0660 15 6 3.6356 -6.0988 -0.5693 16 6 4.6644 -6.6552 0.1672 17 6 4.7014 -6.4880 1.5391 18 9 7.2427 -7.8694 3.3638 19 9 5.8919 -8.5930 1.6819 20 9 6.2046 -5.8416 3.3254 21 9 7.1124 -6.6891 1.4170 22 9 4.9841 -7.7454 3.5902 23 6 3.7118 -5.7613 2.1737 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.6053 1.9815 0.8419 29 1 3.1263 1.4438 0.0896 30 1 3.1264 -0.6443 1.2951 31 1 1.6054 -0.2618 2.1369 32 1 2.0570 -2.1597 4.1054 33 1 3.3696 -3.3040 3.7368 34 1 3.3788 -1.6768 3.0155 35 1 1.4614 -4.8022 3.1417 36 1 0.6652 -4.5185 1.5752 37 1 1.8396 -4.9403 -0.5096 38 1 3.6069 -6.2290 -1.6411 39 1 5.4393 -7.2206 -0.3291 40 1 3.7408 -5.6303 3.2453 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=WATER REAL300005947754.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 19:04:29 Heat of formation + Delta-G solvation = 192.379965 kcal Electronic energy + Delta-G solvation = -32726.484949 eV Core-core repulsion = 27128.610695 eV Total energy + Delta-G solvation = -5597.874254 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 342.127 amu Computer time = 38.34 seconds Orbital eigenvalues (eV) -44.32738 -44.21723 -44.09780 -44.03724 -43.52986 -41.61670 -40.64983 -39.66723 -36.97151 -36.02913 -34.70867 -33.53679 -32.44714 -29.81231 -28.42374 -28.16316 -26.55653 -24.02738 -23.09019 -21.82428 -19.96171 -19.84733 -18.32814 -17.91631 -17.28212 -17.06504 -16.88785 -16.31519 -16.20492 -15.78422 -15.63228 -15.26774 -15.14972 -15.08766 -14.96582 -14.72862 -14.62588 -14.44289 -14.26014 -14.10882 -14.09762 -13.96157 -13.89608 -13.76112 -13.64821 -13.62065 -13.55578 -13.34099 -13.27402 -13.07907 -12.96071 -12.70785 -12.58935 -12.22524 -11.90555 -11.84316 -11.74101 -11.53391 -11.41412 -10.93052 -10.77771 -10.47922 -10.25626 -10.13080 -9.75628 -9.43452 -5.21096 -4.76287 -3.13773 -0.69826 -0.50959 1.63206 1.75483 2.22696 2.71876 2.95414 3.11617 3.41351 3.48666 3.59869 3.67701 3.88589 3.90736 4.13302 4.22652 4.29728 4.37491 4.40192 4.50631 4.62067 4.66629 4.71337 4.76448 4.78127 4.80035 4.86208 4.94845 4.96097 5.06356 5.07739 5.16018 5.32611 5.47002 5.58536 5.74165 6.29721 7.20314 8.10715 8.41456 Molecular weight = 342.13amu Principal moments of inertia in cm(-1) A = 0.017881 B = 0.002650 C = 0.002638 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1565.563489 B =10563.265093 C =10611.160328 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.045 4.045 3 C -0.163 4.163 4 C 0.461 3.539 5 O -0.721 6.721 6 O -0.759 6.759 7 C -0.129 4.129 8 C 0.519 3.481 9 O -0.556 6.556 10 N -0.612 5.612 11 C 0.062 3.938 12 C 0.151 3.849 13 C -0.045 4.045 14 C -0.078 4.078 15 C -0.040 4.040 16 C -0.110 4.110 17 C 0.329 3.671 18 F -0.214 7.214 19 F -0.160 7.160 20 F -0.163 7.163 21 F -0.167 7.167 22 F -0.159 7.159 23 C -0.100 4.100 24 H 0.070 0.930 25 H 0.050 0.950 26 H 0.030 0.970 27 H 0.043 0.957 28 H 0.078 0.922 29 H 0.077 0.923 30 H 0.111 0.889 31 H 0.117 0.883 32 H 0.080 0.920 33 H 0.089 0.911 34 H 0.080 0.920 35 H 0.134 0.866 36 H 0.114 0.886 37 H 0.175 0.825 38 H 0.214 0.786 39 H 0.190 0.810 40 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.953 -23.526 12.789 26.794 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 -0.198 4.198 2 C -0.064 4.064 3 C -0.202 4.202 4 C 0.302 3.698 5 O -0.639 6.639 6 O -0.679 6.679 7 C -0.169 4.169 8 C 0.309 3.691 9 O -0.434 6.434 10 N -0.345 5.345 11 C -0.079 4.079 12 C 0.029 3.971 13 C -0.046 4.046 14 C -0.096 4.096 15 C -0.057 4.057 16 C -0.128 4.128 17 C 0.325 3.675 18 F -0.214 7.214 19 F -0.159 7.159 20 F -0.162 7.162 21 F -0.166 7.166 22 F -0.158 7.158 23 C -0.117 4.117 24 H 0.088 0.912 25 H 0.069 0.931 26 H 0.049 0.951 27 H 0.062 0.938 28 H 0.097 0.903 29 H 0.095 0.905 30 H 0.129 0.871 31 H 0.135 0.865 32 H 0.099 0.901 33 H 0.107 0.893 34 H 0.098 0.902 35 H 0.152 0.848 36 H 0.132 0.868 37 H 0.192 0.808 38 H 0.231 0.769 39 H 0.207 0.793 40 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 0.463 -23.532 11.959 26.401 hybrid contribution 1.462 -0.299 0.684 1.641 sum 1.925 -23.831 12.643 27.045 Atomic orbital electron populations 1.21858 0.95681 1.01750 1.00552 1.20380 0.96274 0.92996 0.96790 1.22290 1.01479 0.97283 0.99164 1.19473 0.78084 0.84752 0.87507 1.90539 1.50581 1.70877 1.51903 1.90569 1.67376 1.25080 1.84896 1.21792 1.03736 0.91478 0.99871 1.20839 0.78122 0.88613 0.81529 1.90656 1.40539 1.78197 1.33993 1.47993 1.56369 1.08200 1.21944 1.22192 0.96579 1.01555 0.87604 1.20710 0.94019 0.78644 1.03771 1.20709 0.93465 0.96974 0.93471 1.22224 0.99383 0.93880 0.94136 1.21959 0.88154 0.93586 1.02019 1.22273 1.01854 1.01843 0.86794 1.27787 0.64074 0.97691 0.77935 2.00000 1.72300 1.49573 1.99573 1.99919 1.70669 1.50536 1.94800 1.99921 1.94787 1.23238 1.98254 1.99922 1.82605 1.49961 1.84111 1.99919 1.48066 1.72634 1.95163 1.21910 0.88573 0.95161 1.06097 0.91157 0.93137 0.95113 0.93848 0.90313 0.90453 0.87107 0.86511 0.90136 0.89265 0.90180 0.84803 0.86831 0.80769 0.76911 0.79312 0.79172 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 733. 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 -0.14 -5.69 8.67 71.98 0.62 -5.07 16 2 C -0.05 -1.74 1.68 -10.79 -0.02 -1.76 16 3 C -0.16 -7.54 5.25 29.85 0.16 -7.39 16 4 C 0.46 30.29 7.77 71.24 0.55 30.84 16 5 O -0.72 -51.01 14.86 19.05 0.28 -50.73 16 6 O -0.76 -56.02 18.00 19.05 0.34 -55.68 16 7 C -0.13 -3.01 3.73 29.85 0.11 -2.89 16 8 C 0.52 10.65 7.39 87.66 0.65 11.30 16 9 O -0.56 -15.12 13.05 -3.02 -0.04 -15.16 16 10 N -0.61 -6.72 2.86 -851.14 -2.43 -9.15 16 11 C 0.06 0.37 10.24 127.77 1.31 1.68 16 12 C 0.15 0.92 5.53 85.63 0.47 1.39 16 13 C -0.04 -0.30 5.46 -19.87 -0.11 -0.40 16 14 C -0.08 -0.49 9.70 22.27 0.22 -0.28 16 15 C -0.04 -0.14 10.05 22.27 0.22 0.08 16 16 C -0.11 -0.94 8.62 22.27 0.19 -0.75 16 17 C 0.33 4.72 4.82 22.27 0.11 4.83 16 18 F -0.21 -8.09 16.66 44.97 0.75 -7.34 16 19 F -0.16 -4.47 15.31 44.97 0.69 -3.79 16 20 F -0.16 -4.59 15.31 44.97 0.69 -3.90 16 21 F -0.17 -4.89 15.32 44.97 0.69 -4.20 16 22 F -0.16 -4.32 15.30 44.97 0.69 -3.63 16 23 C -0.10 -0.89 8.28 22.27 0.18 -0.70 16 24 H 0.07 2.59 5.95 -2.39 -0.01 2.57 16 25 H 0.05 1.76 8.14 -2.39 -0.02 1.74 16 26 H 0.03 1.55 5.94 -2.39 -0.01 1.53 16 27 H 0.04 1.95 7.77 -2.39 -0.02 1.93 16 28 H 0.08 3.30 8.14 -2.39 -0.02 3.28 16 29 H 0.08 3.23 8.14 -2.38 -0.02 3.21 16 30 H 0.11 2.12 7.40 -2.39 -0.02 2.10 16 31 H 0.12 2.13 8.11 -2.39 -0.02 2.11 16 32 H 0.08 0.28 8.14 -2.39 -0.02 0.26 16 33 H 0.09 0.24 8.07 -2.38 -0.02 0.22 16 34 H 0.08 0.53 6.44 -2.39 -0.02 0.52 16 35 H 0.13 -0.03 8.02 -2.39 -0.02 -0.05 16 36 H 0.11 0.86 7.37 -2.38 -0.02 0.84 16 37 H 0.18 1.32 7.56 -2.91 -0.02 1.29 16 38 H 0.21 -0.64 8.06 -2.91 -0.02 -0.67 16 39 H 0.19 1.40 7.40 -2.91 -0.02 1.38 16 40 H 0.19 1.28 7.40 -2.91 -0.02 1.26 16 Total: -1.00 -105.14 351.92 6.01 -99.13 By element: Atomic # 1 Polarization: 23.87 SS G_CDS: -0.32 Total: 23.55 kcal Atomic # 6 Polarization: 26.21 SS G_CDS: 4.67 Total: 30.89 kcal Atomic # 7 Polarization: -6.72 SS G_CDS: -2.43 Total: -9.15 kcal Atomic # 8 Polarization: -122.15 SS G_CDS: 0.59 Total: -121.56 kcal Atomic # 9 Polarization: -26.35 SS G_CDS: 3.50 Total: -22.85 kcal Total: -105.14 6.01 -99.13 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. REAL300005947754.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 291.507 kcal (2) G-P(sol) polarization free energy of solvation -105.137 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 186.371 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.009 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.127 kcal (6) G-S(sol) free energy of system = (1) + (5) 192.380 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.34 seconds