Wall clock time and date at job start Thu Jan 16 2020 20:11:07 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.52998 * 109.47337 * 89.99861 * 3 2 1 5 5 C 1.53941 * 113.74506 * 88.32449 * 4 3 2 6 6 N 1.47577 * 86.11927 * 137.95166 * 5 4 3 7 7 C 1.34782 * 134.49280 * 155.35946 * 6 5 4 8 8 O 1.21593 * 119.99488 * 0.02562 * 7 6 5 9 9 C 1.47506 * 120.00017 * 180.02562 * 7 6 5 10 10 N 1.31177 * 122.57778 * 0.28502 * 9 7 6 11 11 S 1.56197 * 108.93444 * 179.97438 * 10 9 7 12 12 N 1.69349 * 97.39872 * 0.02562 * 11 10 9 13 13 C 1.30923 * 106.29690 * 359.75075 * 12 11 10 14 14 O 1.35794 * 123.73551 * 179.97438 * 13 12 11 15 15 C 1.47586 * 91.01553 * 335.36094 * 6 5 4 16 16 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 17 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 18 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 Xx 1.80999 * 109.47142 * 180.02562 * 18 16 2 20 19 F 5.50580 * 112.90537 * 179.97438 * 2 1 3 21 20 F 1.61001 * 89.99917 * 135.00038 * 19 18 16 22 21 F 1.60996 * 89.99853 * 314.99843 * 19 18 16 23 22 F 1.61003 * 89.99913 * 225.00031 * 19 18 16 24 23 F 1.60997 * 89.99857 * 45.00220 * 19 18 16 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 29 28 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 30 29 H 1.08996 * 112.94436 * 316.58798 * 4 3 2 31 30 H 1.09000 * 113.77097 * 252.25537 * 5 4 3 32 31 H 1.09008 * 113.76714 * 23.65368 * 5 4 3 33 32 H 1.09003 * 113.76405 * 270.34006 * 15 6 5 34 33 H 1.08994 * 113.76447 * 138.94081 * 15 6 5 35 34 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 36 35 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4525 1.7105 1.4425 5 6 3.7562 1.1516 2.0406 6 7 3.9529 2.4978 2.6125 7 6 4.6296 2.9845 3.6716 8 8 5.2578 2.2310 4.3900 9 6 4.6081 4.4311 3.9592 10 7 3.9432 5.2880 3.2215 11 16 4.1387 6.7218 3.8096 12 7 5.1386 6.2910 5.1067 13 6 5.2889 4.9922 5.0391 14 8 6.0327 4.2723 5.9181 15 6 3.1111 3.0971 1.5588 16 6 2.1389 -1.1671 0.0005 17 8 3.3518 -1.1671 0.0010 18 6 1.3855 -2.4723 0.0005 19 9 3.6080 -5.0717 0.0023 20 9 1.6956 -4.5873 1.1402 21 9 3.4278 -3.1086 -1.1361 22 9 1.6973 -4.5883 -1.1368 23 9 3.4261 -3.1076 1.1409 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1499 1.1384 -0.5139 28 1 1.6084 2.0284 -0.5139 29 1 1.5822 1.5827 2.0861 30 1 3.5986 0.3750 2.7891 31 1 4.5010 0.8788 1.2930 32 1 3.6664 3.3957 0.6696 33 1 2.4385 3.8738 1.9227 34 1 0.7585 -2.5299 0.8903 35 1 0.7592 -2.5302 -0.8897 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033921744.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:11:07 Heat of formation + Delta-G solvation = 273.345166 kcal Electronic energy + Delta-G solvation = -33298.393363 eV Core-core repulsion = 27468.678396 eV Total energy + Delta-G solvation = -5829.714966 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 17.83 seconds Orbital eigenvalues (eV) -44.24913 -44.08890 -43.86032 -43.77309 -43.16667 -41.86536 -41.20174 -40.07501 -38.58623 -36.97079 -34.85526 -32.78387 -32.22147 -30.56855 -28.43153 -27.69065 -26.83209 -25.99207 -22.52245 -21.27320 -20.58567 -20.15541 -19.55517 -18.72095 -18.07516 -17.70723 -17.59858 -16.92179 -16.81500 -16.06274 -15.41659 -15.25029 -15.10438 -14.99462 -14.89384 -14.55619 -14.49206 -14.36878 -14.18056 -14.01248 -13.95141 -13.84390 -13.73178 -13.63511 -13.60506 -13.56624 -13.51702 -13.31107 -13.29051 -13.14307 -12.73541 -12.61238 -12.53451 -12.40055 -12.11983 -11.70393 -11.62729 -11.46044 -11.28565 -11.02753 -10.99711 -10.60188 -10.02528 -9.91908 -9.75472 -8.59190 -4.99177 -4.52276 -2.79441 -0.46113 0.72173 0.88329 1.14474 1.28846 1.50752 1.81725 2.44843 2.52368 2.99810 3.11369 3.20455 3.60262 3.82249 3.92281 4.06300 4.16238 4.17435 4.47799 4.50034 4.53873 4.57326 4.66593 4.72451 4.81355 4.99758 5.06983 5.15231 5.29643 5.83069 6.21244 6.49159 6.55538 7.05849 7.13884 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.019422 B = 0.002437 C = 0.002259 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1441.292900 B =11485.530764 C =12394.460226 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.034 3.966 2 N -0.580 5.580 3 C 0.131 3.869 4 C -0.109 4.109 5 C 0.107 3.893 6 N -0.643 5.643 7 C 0.613 3.387 8 O -0.570 6.570 9 C -0.081 4.081 10 N -0.456 5.456 11 S 0.519 5.481 12 N -0.644 5.644 13 C 0.353 3.647 14 O -0.736 6.736 15 C 0.124 3.876 16 C 0.451 3.549 17 O -0.505 6.505 18 C 0.373 3.627 19 F -0.246 7.246 20 F -0.195 7.195 21 F -0.126 7.126 22 F -0.190 7.190 23 F -0.132 7.132 24 H 0.109 0.891 25 H 0.105 0.895 26 H 0.110 0.890 27 H 0.082 0.918 28 H 0.150 0.850 29 H 0.128 0.872 30 H 0.056 0.944 31 H 0.081 0.919 32 H 0.101 0.899 33 H 0.098 0.902 34 H 0.240 0.760 35 H 0.251 0.749 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -27.987 -6.211 -23.531 37.089 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 -0.106 4.106 2 N -0.313 5.313 3 C 0.009 3.991 4 C -0.129 4.129 5 C -0.014 4.014 6 N -0.380 5.380 7 C 0.399 3.601 8 O -0.448 6.448 9 C -0.269 4.269 10 N -0.306 5.306 11 S 0.559 5.441 12 N -0.517 5.517 13 C 0.137 3.863 14 O -0.649 6.649 15 C 0.002 3.998 16 C 0.237 3.763 17 O -0.382 6.382 18 C 0.330 3.670 19 F -0.246 7.246 20 F -0.194 7.194 21 F -0.125 7.125 22 F -0.189 7.189 23 F -0.130 7.130 24 H 0.127 0.873 25 H 0.123 0.877 26 H 0.129 0.871 27 H 0.100 0.900 28 H 0.168 0.832 29 H 0.146 0.854 30 H 0.075 0.925 31 H 0.099 0.901 32 H 0.119 0.881 33 H 0.116 0.884 34 H 0.256 0.744 35 H 0.267 0.733 Dipole moment (debyes) X Y Z Total from point charges -27.296 -4.987 -23.154 36.139 hybrid contribution 2.072 -2.090 1.198 3.178 sum -25.224 -7.078 -21.956 34.182 Atomic orbital electron populations 1.22856 0.74006 1.07290 1.06403 1.47958 1.09634 1.02734 1.70937 1.21771 0.99596 0.83969 0.93771 1.23564 0.96423 0.94017 0.98897 1.23441 0.97460 0.84828 0.95694 1.49954 1.49910 1.12451 1.25641 1.16795 0.77869 0.84732 0.80723 1.90776 1.44241 1.58895 1.50904 1.22376 1.08312 0.96236 0.99996 1.72000 1.21149 1.07758 1.29672 1.80899 1.38732 1.09779 1.14705 1.77060 1.32288 1.16054 1.26338 1.21177 0.88280 0.87145 0.89727 1.93848 1.53943 1.66473 1.50595 1.23407 0.90771 0.96765 0.88872 1.20806 0.89409 0.86152 0.79981 1.91083 1.14830 1.85150 1.47088 1.32765 0.61556 0.55579 1.17109 1.99999 1.64057 1.60571 1.99992 1.99917 1.40321 1.83523 1.95594 1.99921 1.76346 1.38698 1.97554 1.99917 1.40383 1.83063 1.95488 1.99922 1.76734 1.39007 1.97378 0.87301 0.87719 0.87140 0.89977 0.83212 0.85444 0.92535 0.90066 0.88099 0.88401 0.74399 0.73317 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 386. 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 0.03 -0.45 10.24 127.77 1.31 0.86 16 2 N -0.58 0.97 2.87 -846.75 -2.43 -1.46 16 3 C 0.13 0.42 5.26 86.38 0.45 0.87 16 4 C -0.11 -1.36 4.15 -10.14 -0.04 -1.40 16 5 C 0.11 2.94 7.87 86.48 0.68 3.62 16 6 N -0.64 -23.25 3.61 -840.40 -3.03 -26.28 16 7 C 0.61 32.25 8.04 86.69 0.70 32.95 16 8 O -0.57 -36.58 16.45 13.48 0.22 -36.36 16 9 C -0.08 -4.39 6.68 41.98 0.28 -4.11 16 10 N -0.46 -19.13 9.33 -77.90 -0.73 -19.86 16 11 S 0.52 20.86 24.20 -56.49 -1.37 19.49 16 12 N -0.64 -37.20 12.18 -177.21 -2.16 -39.36 16 13 C 0.35 23.11 8.19 85.12 0.70 23.81 16 14 O -0.74 -58.22 17.64 -73.75 -1.30 -59.52 16 15 C 0.12 2.54 7.30 86.48 0.63 3.18 16 16 C 0.45 2.81 7.00 87.66 0.61 3.42 16 17 O -0.51 -10.42 11.37 -3.04 -0.03 -10.45 16 18 C 0.37 -0.16 4.02 71.24 0.29 0.13 16 19 F -0.25 -9.71 16.66 44.97 0.75 -8.96 16 20 F -0.19 -4.59 15.88 44.97 0.71 -3.87 16 21 F -0.13 -3.51 13.71 44.97 0.62 -2.89 16 22 F -0.19 -4.08 15.87 44.97 0.71 -3.36 16 23 F -0.13 -4.06 13.71 44.97 0.62 -3.45 16 24 H 0.11 -1.91 8.14 -2.39 -0.02 -1.93 16 25 H 0.10 -2.05 6.44 -2.38 -0.02 -2.06 16 26 H 0.11 -1.49 8.07 -2.39 -0.02 -1.51 16 27 H 0.08 0.70 7.12 -2.39 -0.02 0.69 16 28 H 0.15 -0.75 8.07 -2.39 -0.02 -0.77 16 29 H 0.13 1.12 8.14 -2.39 -0.02 1.10 16 30 H 0.06 1.76 8.14 -2.39 -0.02 1.74 16 31 H 0.08 2.33 7.74 -2.38 -0.02 2.32 16 32 H 0.10 1.73 8.10 -2.39 -0.02 1.71 16 33 H 0.10 1.98 7.31 -2.39 -0.02 1.96 16 34 H 0.24 -2.84 6.90 -2.39 -0.02 -2.86 16 35 H 0.25 -3.53 7.61 -2.39 -0.02 -3.55 16 Total: -1.00 -134.14 334.02 -2.03 -136.17 By element: Atomic # 1 Polarization: -2.95 SS G_CDS: -0.22 Total: -3.17 kcal Atomic # 6 Polarization: 57.72 SS G_CDS: 5.61 Total: 63.33 kcal Atomic # 7 Polarization: -78.62 SS G_CDS: -8.35 Total: -86.96 kcal Atomic # 8 Polarization: -105.21 SS G_CDS: -1.11 Total: -106.33 kcal Atomic # 9 Polarization: -25.94 SS G_CDS: 3.41 Total: -22.53 kcal Atomic # 16 Polarization: 20.86 SS G_CDS: -1.37 Total: 19.49 kcal Total: -134.14 -2.03 -136.17 kcal The number of atoms in the molecule is 35 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. REAL300033921744.mol2 36 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 409.519 kcal (2) G-P(sol) polarization free energy of solvation -134.142 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 275.377 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.032 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -136.174 kcal (6) G-S(sol) free energy of system = (1) + (5) 273.345 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.83 seconds