Wall clock time and date at job start Fri Jan 17 2020 00:57:31 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= 0 * 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 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 5 5 C 1.50704 * 109.46950 * 294.99510 * 4 2 1 6 6 C 1.38206 * 120.00403 * 270.27393 * 5 4 2 7 7 C 1.38249 * 120.00218 * 180.02562 * 6 5 4 8 8 C 1.38216 * 120.00147 * 359.97438 * 7 6 5 9 9 C 1.38253 * 119.99684 * 359.97438 * 8 7 6 10 Xx 1.81004 * 119.99949 * 179.97438 * 9 8 7 11 10 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 12 11 F 1.61005 * 89.99591 * 314.99947 * 10 9 8 13 12 F 1.60992 * 90.00258 * 134.99984 * 10 9 8 14 13 F 1.60993 * 89.99957 * 44.99685 * 10 9 8 15 14 F 1.61004 * 89.99954 * 225.00157 * 10 9 8 16 15 C 1.38211 * 120.00276 * 359.81782 * 9 8 7 17 16 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 18 17 C 1.53002 * 109.46944 * 65.00073 * 17 2 1 19 18 H 1.09001 * 110.43584 * 305.69732 * 18 17 2 20 19 C 1.54268 * 110.48699 * 68.24241 * 18 17 2 21 20 C 1.53876 * 106.59748 * 142.28695 * 20 18 17 22 21 C 1.54263 * 106.59992 * 359.97438 * 21 20 18 23 22 H 1.09010 * 110.48453 * 95.07090 * 22 21 20 24 23 C 1.50698 * 110.48670 * 217.57856 * 22 21 20 25 24 O 1.21918 * 120.00023 * 358.54619 * 24 22 21 26 25 O 1.21925 * 119.99808 * 178.55281 * 24 22 21 27 26 C 1.54895 * 110.48729 * 183.15746 * 18 17 2 28 27 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 29 28 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 30 29 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 31 30 H 1.08993 * 109.47334 * 54.99719 * 4 2 1 32 31 H 1.09003 * 109.46998 * 175.00272 * 4 2 1 33 32 H 1.08004 * 120.00014 * 359.97438 * 6 5 4 34 33 H 1.08001 * 120.00156 * 179.97438 * 7 6 5 35 34 H 1.08002 * 120.00171 * 179.97438 * 8 7 6 36 35 H 1.07994 * 120.00157 * 180.02562 * 16 9 8 37 36 H 1.09000 * 109.47275 * 184.99740 * 17 2 1 38 37 H 1.08994 * 109.47490 * 305.00235 * 17 2 1 39 38 H 1.08995 * 110.03234 * 261.56964 * 20 18 17 40 39 H 1.09004 * 110.03138 * 23.00197 * 20 18 17 41 40 H 1.09005 * 110.03128 * 119.28768 * 21 20 18 42 41 H 1.09003 * 110.03274 * 240.71061 * 21 20 18 43 42 H 1.09006 * 110.63430 * 321.70771 * 27 18 17 44 43 H 1.09003 * 110.93679 * 85.11827 * 27 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 1.1994 5 6 1.5601 0.0858 2.4268 6 6 2.3974 1.0654 2.9261 7 6 2.0320 1.7790 4.0524 8 6 0.8289 1.5132 4.6787 9 6 -0.0093 0.5340 4.1786 10 9 -2.9864 -0.1234 5.7280 11 9 -0.8457 0.2147 6.4295 12 9 -2.3231 0.1560 3.5691 13 9 -1.8732 1.7649 5.1161 14 9 -1.2956 -1.3943 4.8825 15 6 0.3541 -0.1765 3.0502 16 6 1.9587 -0.6925 -1.1995 17 6 1.5539 0.0978 -2.4455 18 1 0.4779 0.2723 -2.4526 19 6 2.3184 1.4363 -2.5080 20 6 2.6510 1.6837 -3.9898 21 6 2.0776 0.4867 -4.7760 22 1 1.0860 0.7237 -5.1620 23 6 3.0027 0.1035 -5.9022 24 8 4.0250 0.7393 -6.0945 25 8 2.7288 -0.8424 -6.6210 26 6 1.9898 -0.6524 -3.7286 27 1 -0.3634 -1.0276 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 -0.3633 0.5139 -0.8900 30 1 1.5241 -1.6910 1.2453 31 1 3.0450 -0.7707 1.1557 32 1 3.3377 1.2728 2.4369 33 1 2.6865 2.5442 4.4428 34 1 0.5436 2.0704 5.5588 35 1 -0.3008 -0.9411 2.6593 36 1 3.0450 -0.7707 -1.1559 37 1 1.5241 -1.6909 -1.2455 38 1 1.6918 2.2423 -2.1263 39 1 3.2372 1.3690 -1.9252 40 1 2.1858 2.6100 -4.3273 41 1 3.7312 1.7367 -4.1263 42 1 2.9632 -1.1222 -3.5869 43 1 1.2426 -1.3900 -4.0214 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534632.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:57:31 Heat of formation + Delta-G solvation = 321.071055 kcal Electronic energy + Delta-G solvation = -32709.734447 eV Core-core repulsion = 27266.929491 eV Total energy + Delta-G solvation = -5442.804956 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 341.151 amu Computer time = 46.27 seconds Orbital eigenvalues (eV) -44.40638 -44.26140 -44.21284 -44.11983 -43.56734 -42.79495 -40.84984 -40.01925 -37.84333 -34.97840 -34.01275 -32.59362 -31.30759 -29.74523 -29.32885 -27.28497 -25.14597 -24.16942 -23.10665 -22.55796 -20.93747 -19.71978 -19.29290 -18.25006 -17.97202 -17.46865 -17.07235 -16.96288 -16.52708 -15.83812 -15.63250 -15.43330 -15.26419 -15.25887 -15.02112 -14.92013 -14.74101 -14.44011 -14.27016 -14.23244 -14.21757 -14.19142 -14.05452 -13.92182 -13.70803 -13.66576 -13.63561 -13.53557 -13.44291 -13.30176 -13.21534 -12.84262 -12.77293 -12.32579 -12.17641 -11.97544 -11.95616 -11.72254 -11.62707 -11.42369 -11.29829 -10.89084 -10.80918 -10.34348 -10.30032 -9.50167 -5.28101 -4.82280 -3.09023 -0.83835 -0.68633 0.90724 1.84108 2.34207 2.68335 2.87202 2.91306 3.03204 3.26012 3.28116 3.33786 3.49772 3.55524 3.63189 3.71765 3.80881 4.04551 4.10687 4.22191 4.25546 4.29871 4.38438 4.44030 4.49847 4.54994 4.58008 4.62395 4.66537 4.71383 4.76163 4.80039 4.80571 4.89110 5.04355 5.08212 5.09975 5.19684 5.40324 5.47255 5.62531 8.07983 8.32749 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.075 4.075 2 N -0.371 5.371 3 H 0.441 0.559 4 C 0.045 3.955 5 C -0.069 4.069 6 C -0.044 4.044 7 C -0.041 4.041 8 C -0.107 4.107 9 C 0.311 3.689 10 F -0.216 7.216 11 F -0.166 7.166 12 F -0.157 7.157 13 F -0.163 7.163 14 F -0.160 7.160 15 C -0.098 4.098 16 C 0.015 3.985 17 C -0.101 4.101 18 H 0.119 0.881 19 C -0.118 4.118 20 C -0.117 4.117 21 C -0.160 4.160 22 H 0.063 0.937 23 C 0.458 3.542 24 O -0.741 6.741 25 O -0.756 6.756 26 C -0.087 4.087 27 H 0.137 0.863 28 H 0.117 0.883 29 H 0.128 0.872 30 H 0.168 0.832 31 H 0.202 0.798 32 H 0.231 0.769 33 H 0.212 0.788 34 H 0.168 0.832 35 H 0.194 0.806 36 H 0.160 0.840 37 H 0.154 0.846 38 H 0.107 0.893 39 H 0.107 0.893 40 H 0.044 0.956 41 H 0.040 0.960 42 H 0.059 0.941 43 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.245 2.721 27.060 27.389 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 -0.217 4.217 2 N 0.051 4.949 3 H 0.279 0.721 4 C -0.074 4.074 5 C -0.069 4.069 6 C -0.061 4.061 7 C -0.058 4.058 8 C -0.125 4.125 9 C 0.307 3.693 10 F -0.216 7.216 11 F -0.165 7.165 12 F -0.156 7.156 13 F -0.162 7.162 14 F -0.158 7.158 15 C -0.115 4.115 16 C -0.106 4.106 17 C -0.120 4.120 18 H 0.137 0.863 19 C -0.155 4.155 20 C -0.155 4.155 21 C -0.181 4.181 22 H 0.082 0.918 23 C 0.298 3.702 24 O -0.659 6.659 25 O -0.675 6.675 26 C -0.125 4.125 27 H 0.156 0.844 28 H 0.136 0.864 29 H 0.146 0.854 30 H 0.186 0.814 31 H 0.219 0.781 32 H 0.247 0.753 33 H 0.229 0.771 34 H 0.185 0.815 35 H 0.210 0.790 36 H 0.177 0.823 37 H 0.172 0.828 38 H 0.126 0.874 39 H 0.126 0.874 40 H 0.063 0.937 41 H 0.059 0.941 42 H 0.077 0.923 43 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 3.436 2.374 26.739 27.064 hybrid contribution -1.863 0.203 0.044 1.875 sum 1.573 2.577 26.784 26.953 Atomic orbital electron populations 1.24455 0.76777 1.10837 1.09604 1.45185 1.15902 1.20041 1.13739 0.72087 1.23079 1.09025 0.98548 0.76788 1.19834 0.88792 0.99533 0.98791 1.22570 1.01089 0.89356 0.93129 1.22106 0.89122 1.00455 0.94116 1.22382 0.91182 0.95301 1.03642 1.27595 0.49912 1.02552 0.89279 2.00000 1.94497 1.59120 1.67999 1.99922 1.77639 1.76167 1.62732 1.99916 1.96570 1.82443 1.36632 1.99922 1.91357 1.36583 1.88303 1.99918 1.98355 1.46556 1.71016 1.22099 0.97667 1.01077 0.90679 1.23935 1.06868 0.99449 0.80379 1.22432 1.02901 0.94638 0.92012 0.86278 1.22470 1.02129 0.97356 0.93568 1.21980 1.00431 0.95660 0.97403 1.22756 0.98535 0.99174 0.97588 0.91827 1.19710 0.84741 0.81163 0.84549 1.90570 1.34785 1.61761 1.78826 1.90605 1.81632 1.39008 1.56289 1.22130 1.01370 0.95730 0.93292 0.84423 0.86414 0.85362 0.81404 0.78087 0.75256 0.77118 0.81520 0.78961 0.82254 0.82802 0.87429 0.87434 0.93697 0.94081 0.92259 0.91597 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 819. 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 -0.07 3.43 8.41 127.69 1.07 4.51 16 2 N -0.37 18.90 0.47 -927.05 -0.44 18.46 16 3 H 0.44 -24.35 7.53 -89.70 -0.68 -25.02 16 4 C 0.05 -2.42 4.81 85.56 0.41 -2.01 16 5 C -0.07 3.13 4.72 -19.86 -0.09 3.03 16 6 C -0.04 2.06 9.70 22.26 0.22 2.27 16 7 C -0.04 1.57 10.05 22.27 0.22 1.79 16 8 C -0.11 2.80 8.62 22.27 0.19 2.99 16 9 C 0.31 -6.40 4.82 22.27 0.11 -6.29 16 10 F -0.22 -3.44 16.66 44.97 0.75 -2.69 16 11 F -0.17 -0.69 15.32 44.97 0.69 -0.01 16 12 F -0.16 0.23 15.30 44.97 0.69 0.91 16 13 F -0.16 -0.50 15.31 44.97 0.69 0.19 16 14 F -0.16 -0.12 15.32 44.97 0.69 0.57 16 15 C -0.10 3.24 6.41 22.27 0.14 3.39 16 16 C 0.01 -0.61 4.03 86.30 0.35 -0.26 16 17 C -0.10 2.47 2.75 -9.72 -0.03 2.44 16 18 H 0.12 -3.38 6.22 -2.39 -0.01 -3.39 16 19 C -0.12 2.32 5.55 31.32 0.17 2.49 16 20 C -0.12 -0.72 6.17 31.32 0.19 -0.52 16 21 C -0.16 -2.71 3.32 -10.43 -0.03 -2.75 16 22 H 0.06 1.11 8.14 -2.38 -0.02 1.09 16 23 C 0.46 19.01 7.38 71.24 0.53 19.53 16 24 O -0.74 -36.54 16.33 19.06 0.31 -36.23 16 25 O -0.76 -38.76 17.96 19.04 0.34 -38.42 16 26 C -0.09 0.09 5.74 31.92 0.18 0.28 16 27 H 0.14 -6.46 8.08 -2.39 -0.02 -6.48 16 28 H 0.12 -5.31 5.94 -2.38 -0.01 -5.33 16 29 H 0.13 -5.56 6.19 -2.39 -0.01 -5.58 16 30 H 0.17 -9.22 8.03 -2.39 -0.02 -9.24 16 31 H 0.20 -12.08 7.97 -2.39 -0.02 -12.10 16 32 H 0.23 -12.81 8.06 -2.91 -0.02 -12.83 16 33 H 0.21 -8.94 8.06 -2.91 -0.02 -8.97 16 34 H 0.17 -3.61 7.40 -2.91 -0.02 -3.63 16 35 H 0.19 -6.59 7.30 -2.91 -0.02 -6.61 16 36 H 0.16 -7.09 7.89 -2.39 -0.02 -7.11 16 37 H 0.15 -6.73 8.09 -2.39 -0.02 -6.75 16 38 H 0.11 -2.90 8.14 -2.39 -0.02 -2.92 16 39 H 0.11 -2.94 7.74 -2.38 -0.02 -2.96 16 40 H 0.04 0.34 8.14 -2.38 -0.02 0.32 16 41 H 0.04 0.65 6.87 -2.39 -0.02 0.63 16 42 H 0.06 0.09 7.97 -2.38 -0.02 0.07 16 43 H 0.07 0.04 8.14 -2.39 -0.02 0.02 16 Total: 0.00 -149.42 357.06 6.32 -143.10 By element: Atomic # 1 Polarization: -115.74 SS G_CDS: -1.04 Total: -116.78 kcal Atomic # 6 Polarization: 27.26 SS G_CDS: 3.64 Total: 30.90 kcal Atomic # 7 Polarization: 18.90 SS G_CDS: -0.44 Total: 18.46 kcal Atomic # 8 Polarization: -75.31 SS G_CDS: 0.65 Total: -74.65 kcal Atomic # 9 Polarization: -4.53 SS G_CDS: 3.50 Total: -1.03 kcal Total: -149.42 6.32 -143.10 kcal The number of atoms in the molecule is 43 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. REAL300018534632.mol2 44 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 464.172 kcal (2) G-P(sol) polarization free energy of solvation -149.418 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 314.753 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.318 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -143.101 kcal (6) G-S(sol) free energy of system = (1) + (5) 321.071 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 46.27 seconds