Wall clock time and date at job start Mon Jan 13 2020 18:37:27 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 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 C 1.50703 * 109.47466 * 299.99910 * 4 2 1 6 6 O 1.21278 * 119.99818 * 0.02562 * 5 4 2 7 7 N 1.34777 * 119.99991 * 180.02562 * 5 4 2 8 8 C 1.46496 * 120.00012 * 179.97438 * 7 5 4 9 9 C 1.50699 * 109.47248 * 179.97438 * 8 7 5 10 10 C 1.38215 * 119.99776 * 270.27666 * 9 8 7 11 11 C 1.38261 * 119.99626 * 179.97438 * 10 9 8 12 12 C 1.38218 * 120.00267 * 359.97438 * 11 10 9 13 13 C 1.38258 * 119.99861 * 359.97438 * 12 11 10 14 Xx 1.80992 * 119.99922 * 179.97438 * 13 12 11 15 14 F 9.19548 * 143.63621 * 119.71491 * 4 1 2 16 15 F 1.60996 * 90.00122 * 314.99384 * 14 13 12 17 16 F 1.61004 * 90.00271 * 134.99774 * 14 13 12 18 17 F 1.60995 * 90.00312 * 44.99811 * 14 13 12 19 18 F 1.61006 * 90.00081 * 224.99539 * 14 13 12 20 19 C 1.38217 * 119.99832 * 359.81220 * 13 12 11 21 20 C 1.50698 * 109.47184 * 239.99667 * 2 1 3 22 21 O 1.21925 * 119.99323 * 60.00315 * 21 2 1 23 22 O 1.21918 * 120.00126 * 240.00245 * 21 2 1 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 28 27 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 29 28 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 30 29 H 1.09001 * 109.47362 * 60.00551 * 4 2 1 31 30 H 1.09002 * 109.46716 * 179.97438 * 4 2 1 32 31 H 0.97004 * 120.00071 * 359.97438 * 7 5 4 33 32 H 1.08993 * 109.47156 * 300.00430 * 8 7 5 34 33 H 1.09002 * 109.47021 * 60.00038 * 8 7 5 35 34 H 1.07995 * 120.00178 * 359.97346 * 10 9 8 36 35 H 1.08000 * 120.00026 * 179.97438 * 11 10 9 37 36 H 1.07994 * 119.99874 * 179.97438 * 12 11 10 38 37 H 1.08004 * 119.99853 * 180.02562 * 20 13 12 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 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 6 1.5376 -0.0108 2.4798 6 8 0.8400 0.9750 2.3685 7 7 1.8635 -0.4710 3.7039 8 6 1.3757 0.2199 4.9000 9 6 1.8778 -0.4906 6.1305 10 6 1.1331 -1.5109 6.6915 11 6 1.5941 -2.1631 7.8201 12 6 2.7998 -1.7952 8.3870 13 6 3.5452 -0.7753 7.8251 14 9 6.5255 0.1387 9.2303 15 9 4.4480 -0.3307 10.0285 16 9 5.7996 -0.2553 7.1069 17 9 5.5285 -1.8443 8.7149 18 9 4.7190 1.2583 8.4206 19 6 3.0865 -0.1263 6.6943 20 6 2.0324 -0.7105 -1.2304 21 8 1.7378 -0.2938 -2.3377 22 8 2.7333 -1.7017 -1.1185 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.6767 1.9563 0.8900 27 1 3.1301 1.4425 0.0005 28 1 1.6767 1.9563 -0.8900 29 1 1.6767 -1.7489 1.2493 30 1 3.1300 -0.7217 1.2491 31 1 2.4212 -1.2598 3.7929 32 1 1.7390 1.2475 4.8996 33 1 0.2857 0.2200 4.9004 34 1 0.1913 -1.7987 6.2484 35 1 1.0121 -2.9601 8.2588 36 1 3.1596 -2.3044 9.2688 37 1 3.6690 0.6702 6.2551 RHF calculation, no. of doubly occupied orbitals= 63 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721113.mol2 38 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 18:37:27 Heat of formation + Delta-G solvation = 192.901921 kcal Electronic energy + Delta-G solvation = -30308.013470 eV Core-core repulsion = 24865.699468 eV Total energy + Delta-G solvation = -5442.314001 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 328.111 amu Computer time = 22.31 seconds Orbital eigenvalues (eV) -44.61088 -44.35483 -43.84340 -43.74129 -43.59481 -41.55283 -40.94427 -39.60780 -36.50344 -35.32852 -34.88680 -33.10455 -32.39721 -29.51655 -28.12420 -26.97255 -24.01548 -23.80603 -22.57694 -21.55677 -19.05201 -18.33719 -17.96103 -17.28912 -17.08288 -16.35320 -16.32503 -15.84848 -15.77200 -15.60829 -15.34877 -15.18537 -14.94636 -14.82469 -14.65976 -14.51825 -14.37537 -14.27137 -14.23998 -14.13163 -14.02248 -13.97436 -13.77750 -13.53338 -13.40706 -13.19652 -13.19054 -13.08484 -12.74431 -12.69038 -12.51496 -12.28803 -12.10547 -11.73164 -11.71000 -11.12841 -10.97767 -10.73410 -10.52906 -10.26484 -10.19312 -10.09469 -9.29558 -5.27438 -4.84926 -2.99681 -0.67735 -0.52026 1.63647 1.79822 2.35411 2.68705 2.94387 3.12653 3.35892 3.48100 3.65960 3.79951 3.85514 3.99696 4.21574 4.25865 4.31195 4.39924 4.58327 4.61684 4.71356 4.76189 4.77537 4.78662 4.89941 4.96502 5.01831 5.09399 5.13967 5.22282 5.43437 5.45613 5.52900 6.48204 7.25477 8.08125 8.41507 Molecular weight = 328.11amu Principal moments of inertia in cm(-1) A = 0.019168 B = 0.002804 C = 0.002682 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1460.381382 B = 9985.047943 C =10437.430026 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.121 4.121 2 C -0.112 4.112 3 C -0.123 4.123 4 C -0.105 4.105 5 C 0.531 3.469 6 O -0.550 6.550 7 N -0.720 5.720 8 C 0.158 3.842 9 C -0.044 4.044 10 C -0.058 4.058 11 C -0.030 4.030 12 C -0.104 4.104 13 C 0.343 3.657 14 F -0.076 7.076 15 F -0.247 7.247 16 F -0.224 7.224 17 F -0.115 7.115 18 F -0.214 7.214 19 C -0.109 4.109 20 C 0.478 3.522 21 O -0.741 6.741 22 O -0.733 6.733 23 H 0.031 0.969 24 H 0.039 0.961 25 H 0.097 0.903 26 H 0.095 0.905 27 H 0.031 0.969 28 H 0.032 0.968 29 H 0.095 0.905 30 H 0.084 0.916 31 H 0.415 0.585 32 H 0.080 0.920 33 H 0.119 0.881 34 H 0.208 0.792 35 H 0.232 0.768 36 H 0.189 0.811 37 H 0.166 0.834 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.003 -4.982 29.278 30.758 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 -0.178 4.178 2 C -0.115 4.115 3 C -0.180 4.180 4 C -0.145 4.145 5 C 0.319 3.681 6 O -0.428 6.428 7 N -0.374 5.374 8 C 0.036 3.964 9 C -0.045 4.045 10 C -0.075 4.075 11 C -0.047 4.047 12 C -0.122 4.122 13 C 0.339 3.661 14 F -0.075 7.075 15 F -0.245 7.245 16 F -0.223 7.223 17 F -0.115 7.115 18 F -0.213 7.213 19 C -0.127 4.127 20 C 0.318 3.682 21 O -0.660 6.660 22 O -0.651 6.651 23 H 0.050 0.950 24 H 0.058 0.942 25 H 0.115 0.885 26 H 0.113 0.887 27 H 0.051 0.949 28 H 0.052 0.948 29 H 0.113 0.887 30 H 0.103 0.897 31 H 0.252 0.748 32 H 0.099 0.901 33 H 0.137 0.863 34 H 0.225 0.775 35 H 0.248 0.752 36 H 0.206 0.794 37 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges -8.400 -4.458 28.852 30.378 hybrid contribution 2.274 0.411 0.165 2.317 sum -6.126 -4.047 29.017 29.931 Atomic orbital electron populations 1.21733 0.92977 1.00638 1.02431 1.21174 0.97980 0.97016 0.95321 1.21750 0.98946 0.94946 1.02392 1.21291 1.02083 1.00288 0.90802 1.20472 0.79176 0.83752 0.84690 1.90544 1.38670 1.27034 1.86578 1.45912 1.54503 1.32830 1.04106 1.20412 1.01479 0.95666 0.78814 1.19955 0.88958 0.98296 0.97259 1.22345 1.01354 0.90362 0.93452 1.22148 0.88443 1.00110 0.93960 1.22441 0.91768 0.93923 1.04032 1.27398 0.50670 0.98089 0.89930 1.99963 1.23999 1.93699 1.89880 1.99928 1.63261 1.79696 1.81654 1.99934 1.97385 1.60114 1.64836 1.99949 1.84813 1.98644 1.28060 1.99914 1.45772 1.83808 1.91808 1.21787 0.95815 1.02496 0.92646 1.19181 0.78563 0.82481 0.88006 1.90560 1.68892 1.74343 1.32167 1.90538 1.48894 1.34600 1.91080 0.95006 0.94201 0.88460 0.88672 0.94936 0.94834 0.88667 0.89716 0.74779 0.90144 0.86319 0.77475 0.75202 0.79400 0.81716 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 521. 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 -0.12 -5.23 8.09 71.98 0.58 -4.65 16 2 C -0.11 -5.41 0.68 -52.93 -0.04 -5.44 16 3 C -0.12 -5.56 8.09 71.98 0.58 -4.98 16 4 C -0.10 -3.87 4.06 29.85 0.12 -3.75 16 5 C 0.53 14.44 7.24 87.66 0.63 15.07 16 6 O -0.55 -17.45 11.35 -3.02 -0.03 -17.49 16 7 N -0.72 -10.96 5.55 -466.81 -2.59 -13.55 16 8 C 0.16 1.39 5.80 85.63 0.50 1.88 16 9 C -0.04 -0.17 5.25 -19.87 -0.10 -0.27 16 10 C -0.06 0.24 9.70 22.27 0.22 0.45 16 11 C -0.03 0.17 10.05 22.27 0.22 0.39 16 12 C -0.10 -0.40 8.62 22.27 0.19 -0.21 16 13 C 0.34 4.74 4.82 22.27 0.11 4.85 16 14 F -0.08 -2.69 16.66 44.97 0.75 -1.94 16 15 F -0.25 -7.01 15.31 44.97 0.69 -6.32 16 16 F -0.22 -7.09 15.31 44.97 0.69 -6.41 16 17 F -0.12 -3.04 15.32 44.97 0.69 -2.35 16 18 F -0.21 -6.78 15.31 44.97 0.69 -6.10 16 19 C -0.11 -1.18 8.28 22.27 0.18 -1.00 16 20 C 0.48 31.13 6.72 71.24 0.48 31.61 16 21 O -0.74 -54.23 17.67 19.04 0.34 -53.89 16 22 O -0.73 -50.89 16.88 19.06 0.32 -50.57 16 23 H 0.03 1.47 8.09 -2.39 -0.02 1.45 16 24 H 0.04 1.64 8.14 -2.39 -0.02 1.62 16 25 H 0.10 3.65 5.51 -2.39 -0.01 3.63 16 26 H 0.09 3.77 5.51 -2.39 -0.01 3.76 16 27 H 0.03 1.43 8.14 -2.39 -0.02 1.41 16 28 H 0.03 1.59 8.09 -2.39 -0.02 1.57 16 29 H 0.10 3.42 8.10 -2.39 -0.02 3.40 16 30 H 0.08 3.23 8.10 -2.39 -0.02 3.21 16 31 H 0.42 4.64 8.46 -92.71 -0.78 3.86 16 32 H 0.08 0.94 8.09 -2.39 -0.02 0.92 16 33 H 0.12 0.67 8.09 -2.39 -0.02 0.65 16 34 H 0.21 -2.16 8.06 -2.91 -0.02 -2.18 16 35 H 0.23 -3.37 8.06 -2.91 -0.02 -3.40 16 36 H 0.19 0.51 7.40 -2.91 -0.02 0.49 16 37 H 0.17 2.41 7.40 -2.91 -0.02 2.39 16 Total: -1.00 -106.02 331.96 4.16 -101.86 By element: Atomic # 1 Polarization: 23.85 SS G_CDS: -1.06 Total: 22.80 kcal Atomic # 6 Polarization: 30.28 SS G_CDS: 3.68 Total: 33.95 kcal Atomic # 7 Polarization: -10.96 SS G_CDS: -2.59 Total: -13.55 kcal Atomic # 8 Polarization: -122.57 SS G_CDS: 0.62 Total: -121.94 kcal Atomic # 9 Polarization: -26.62 SS G_CDS: 3.50 Total: -23.12 kcal Total: -106.02 4.16 -101.86 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. REAL300000721113.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 294.762 kcal (2) G-P(sol) polarization free energy of solvation -106.019 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 188.742 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.159 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.860 kcal (6) G-S(sol) free energy of system = (1) + (5) 192.902 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.31 seconds