Wall clock time and date at job start Wed Jan 15 2020 14:37:10 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.53001 * 1 3 3 C 1.52990 * 109.47474 * 2 1 4 4 N 1.46498 * 109.47111 * 185.00119 * 3 2 1 5 5 C 1.46498 * 120.00159 * 90.00028 * 4 3 2 6 6 C 1.34773 * 120.00082 * 270.00043 * 4 3 2 7 7 O 1.21597 * 120.00326 * 5.36054 * 6 4 3 8 8 C 1.47518 * 120.00227 * 185.36745 * 6 4 3 9 9 N 1.31170 * 122.57702 * 5.77900 * 8 6 4 10 10 S 1.56199 * 108.93427 * 179.89428 * 9 8 6 11 11 N 1.69343 * 97.39726 * 0.32501 * 10 9 8 12 12 C 1.30919 * 106.29880 * 359.80886 * 11 10 9 13 13 O 1.35799 * 123.73656 * 179.97438 * 12 11 10 14 14 N 1.46501 * 109.46770 * 239.99554 * 2 1 3 15 15 C 1.34770 * 120.00736 * 274.72795 * 14 2 1 16 16 O 1.21283 * 119.99556 * 359.97438 * 15 14 2 17 17 C 1.50701 * 120.00718 * 180.02562 * 15 14 2 18 18 C 1.52998 * 109.47243 * 180.02562 * 17 15 14 19 19 O 1.42662 * 109.50239 * 294.22189 * 18 17 15 20 Xx 1.42016 * 108.83122 * 240.00206 * 19 18 17 21 20 O 1.42003 * 126.49019 * 180.02562 * 20 19 18 22 21 C 1.57026 * 107.03238 * 0.03445 * 20 19 18 23 22 C 1.39090 * 132.96969 * 179.97438 * 22 20 19 24 23 C 1.38071 * 119.70985 * 180.02562 * 23 22 20 25 24 C 1.38392 * 120.05583 * 0.02562 * 24 23 22 26 25 C 1.38371 * 120.38295 * 359.97438 * 25 24 23 27 26 C 1.37981 * 120.07316 * 0.03169 * 26 25 24 28 27 H 1.08998 * 109.47818 * 180.02562 * 1 2 3 29 28 H 1.09004 * 109.46777 * 300.00442 * 1 2 3 30 29 H 1.09000 * 109.46754 * 59.99378 * 1 2 3 31 30 H 1.09000 * 109.46754 * 120.00622 * 2 1 3 32 31 H 1.09005 * 109.47541 * 304.99695 * 3 2 1 33 32 H 1.08999 * 109.47551 * 65.00269 * 3 2 1 34 33 H 1.09009 * 109.47244 * 95.29826 * 5 4 3 35 34 H 1.09001 * 109.47470 * 215.29954 * 5 4 3 36 35 H 1.09000 * 109.47010 * 335.29951 * 5 4 3 37 36 H 0.97008 * 119.99621 * 95.00138 * 14 2 1 38 37 H 1.09004 * 109.46421 * 300.00303 * 17 15 14 39 38 H 1.09005 * 109.46873 * 59.99613 * 17 15 14 40 39 H 1.09002 * 109.50120 * 54.30152 * 18 17 15 41 40 H 0.96701 * 114.00143 * 359.97438 * 21 20 19 42 41 H 1.08002 * 120.14907 * 0.05355 * 23 22 20 43 42 H 1.07999 * 119.97091 * 179.97438 * 24 23 22 44 43 H 1.07996 * 119.81297 * 179.97438 * 25 24 23 45 44 H 1.07994 * 119.96495 * 179.97438 * 26 25 24 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 1.5300 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 7 3.5001 1.4440 -0.1204 5 6 4.1259 1.4817 -1.4445 6 6 4.2676 1.4109 0.9869 7 8 3.7520 1.2813 2.0805 8 6 5.7334 1.5319 0.8724 9 7 6.3344 1.7838 -0.2660 10 16 7.8760 1.8464 -0.0222 11 7 7.8469 1.5279 1.6408 12 6 6.5869 1.3815 1.9648 13 8 6.1586 1.1123 3.2251 14 7 2.0183 -0.6907 -1.1961 15 6 2.1522 -2.0317 -1.1926 16 8 1.8689 -2.6668 -0.1989 17 6 2.6550 -2.7422 -2.4229 18 6 2.7122 -4.2475 -2.1550 19 8 3.6941 -4.5164 -1.1556 20 8 5.8296 -5.8792 -1.0346 21 6 4.2680 -5.6644 -3.1908 22 6 4.8412 -6.4251 -4.2044 23 6 4.2303 -6.4890 -5.4409 24 6 3.0531 -5.7980 -5.6689 25 6 2.4802 -5.0403 -4.6628 26 6 3.0818 -4.9689 -3.4231 27 1 -0.3635 -1.0276 0.0005 28 1 -0.3633 0.5139 0.8900 29 1 -0.3633 0.5139 -0.8899 30 1 1.8933 -0.5139 0.8899 31 1 1.6055 1.9815 -0.8419 32 1 1.7518 1.9298 0.9314 33 1 4.3682 2.5127 -1.7026 34 1 5.0387 0.8861 -1.4321 35 1 3.4363 1.0745 -2.1839 36 1 2.2490 -0.1824 -1.9895 37 1 1.9801 -2.5471 -3.2563 38 1 3.6524 -2.3786 -2.6702 39 1 1.7376 -4.5929 -1.8099 40 1 5.9102 -5.5848 -0.1171 41 1 5.7599 -6.9638 -4.0249 42 1 4.6719 -7.0781 -6.2311 43 1 2.5788 -5.8505 -6.6378 44 1 1.5616 -4.5035 -4.8483 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 No. of singly occupied orbitals= 1 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032568534.mol2 45 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 14:37:10 Heat of formation + Delta-G solvation = 89.613615 kcal Electronic energy + Delta-G solvation = -34704.246406 eV Core-core repulsion = 29793.457154 eV Total energy + Delta-G solvation = -4910.789252 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 9.77 seconds Orbital eigenvalues (eV) -40.27029 -39.95467 -39.33751 -37.94934 -36.27717 -35.34247 -34.31060 -32.87388 -31.69971 -31.52311 -31.31637 -30.62419 -30.43118 -29.30080 -27.36443 -26.62623 -24.74374 -24.32340 -22.71021 -21.90045 -20.91171 -20.16475 -20.03169 -18.72799 -18.07970 -17.43780 -16.66215 -16.57420 -16.05447 -15.92389 -15.65141 -15.32137 -15.22213 -15.11152 -14.31617 -14.12207 -14.08788 -13.88609 -13.78282 -13.50099 -13.31587 -13.15852 -13.07481 -12.84316 -12.71965 -12.59625 -12.50119 -12.34583 -11.95937 -11.83321 -11.76290 -11.54454 -11.39649 -11.02574 -10.73736 -10.46424 -9.84418 -9.78711 -9.65438 -9.54863 -9.48745 -9.31527 -9.02142 -8.96074 -8.80183 -8.43125 -8.31675 -8.01419 -6.37859 -5.47636 -1.62597 0.52509 0.55623 1.23532 2.33328 2.89157 2.91794 2.95008 3.23248 3.28353 3.41879 3.99768 4.13156 4.24498 4.32813 4.52136 4.56184 4.73504 4.88308 4.94513 4.97645 5.12970 5.14415 5.24488 5.26916 5.32917 5.37081 5.44779 5.51348 5.52829 5.60347 5.68276 5.70417 5.75112 5.82901 5.87571 5.98338 5.99331 6.11420 6.13894 6.23949 6.31730 6.63823 6.82482 6.85241 7.58809 7.64313 7.94575 8.03211 8.48459 8.69648 8.84257 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.008657 B = 0.002920 C = 0.002500 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3233.782699 B = 9587.305727 C =11195.135733 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.156 4.156 2 C 0.122 3.878 3 C 0.115 3.885 4 N -0.610 5.610 5 C 0.096 3.904 6 C 0.599 3.401 7 O -0.494 6.494 8 C -0.019 4.019 9 N -0.498 5.498 10 S 0.459 5.541 11 N -0.574 5.574 12 C 0.374 3.626 13 O -0.587 6.587 14 N -0.727 5.727 15 C 0.517 3.483 16 O -0.521 6.521 17 C -0.156 4.156 18 C 0.138 3.862 19 O -0.417 6.417 20 O -0.644 6.644 21 C 0.235 3.765 22 C -0.127 4.127 23 C -0.089 4.089 24 C -0.114 4.114 25 C -0.101 4.101 26 C -0.084 4.084 27 H 0.062 0.938 28 H 0.067 0.933 29 H 0.055 0.945 30 H 0.096 0.904 31 H 0.080 0.920 32 H 0.098 0.902 33 H 0.057 0.943 34 H 0.089 0.911 35 H 0.052 0.948 36 H 0.393 0.607 37 H 0.091 0.909 38 H 0.096 0.904 39 H 0.083 0.917 40 H 0.339 0.661 41 H 0.158 0.842 42 H 0.153 0.847 43 H 0.144 0.856 44 H 0.152 0.848 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.637 -3.686 -24.893 27.320 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 -0.215 4.215 2 C 0.016 3.984 3 C -0.009 4.009 4 N -0.346 5.346 5 C -0.048 4.048 6 C 0.383 3.617 7 O -0.366 6.366 8 C -0.207 4.207 9 N -0.344 5.344 10 S 0.493 5.507 11 N -0.453 5.453 12 C 0.157 3.843 13 O -0.495 6.495 14 N -0.381 5.381 15 C 0.303 3.697 16 O -0.396 6.396 17 C -0.197 4.197 18 C 0.074 3.926 19 O -0.353 6.353 20 O -0.471 6.471 21 C 0.216 3.784 22 C -0.145 4.145 23 C -0.107 4.107 24 C -0.132 4.132 25 C -0.119 4.119 26 C -0.085 4.085 27 H 0.081 0.919 28 H 0.086 0.914 29 H 0.074 0.926 30 H 0.114 0.886 31 H 0.099 0.901 32 H 0.116 0.884 33 H 0.075 0.925 34 H 0.107 0.893 35 H 0.070 0.930 36 H 0.228 0.772 37 H 0.109 0.891 38 H 0.115 0.885 39 H 0.100 0.900 40 H 0.174 0.826 41 H 0.176 0.824 42 H 0.171 0.829 43 H 0.162 0.838 44 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges -9.790 -4.352 -24.618 26.849 hybrid contribution -0.838 0.241 1.185 1.471 sum -10.628 -4.111 -23.433 26.057 Atomic orbital electron populations 1.22085 0.94799 1.02710 1.01939 1.21443 0.93881 0.93224 0.89834 1.21740 0.79860 0.95350 1.03971 1.47594 1.05502 1.74796 1.06748 1.21963 0.98283 1.02409 0.82173 1.17059 0.83997 0.76904 0.83777 1.90841 1.72683 1.46892 1.26145 1.23076 0.97548 1.10079 0.90012 1.72709 1.13101 1.18392 1.30177 1.81672 1.03314 1.56838 1.08835 1.77526 1.21856 1.40824 1.05113 1.20887 0.84917 0.85726 0.92761 1.93969 1.82034 1.58947 1.14530 1.46133 1.68591 1.07009 1.16363 1.20430 0.77426 0.82109 0.89749 1.90745 1.48603 1.65760 1.34444 1.22298 1.03327 0.97442 0.96613 1.19822 0.96338 0.89925 0.86500 1.95101 1.36211 1.76504 1.27461 1.93462 1.49562 1.73751 1.30315 1.31133 0.86819 0.97909 0.62522 1.21598 1.03275 1.00175 0.89414 1.21134 0.95456 1.00223 0.93889 1.21370 0.95649 0.96258 0.99916 1.21077 1.00860 0.99741 0.90271 1.23349 0.91085 0.97338 0.96727 0.91894 0.91375 0.92620 0.88567 0.90136 0.88422 0.92469 0.89268 0.92984 0.77215 0.89091 0.88526 0.89998 0.82586 0.82445 0.82912 0.83819 0.83047 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 97. 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 -0.16 -1.81 9.49 37.16 0.35 -1.46 16 2 C 0.12 1.79 2.88 -67.93 -0.20 1.59 16 3 C 0.11 1.57 4.99 -4.05 -0.02 1.55 16 4 N -0.61 -10.48 2.73 -182.82 -0.50 -10.98 16 5 C 0.10 1.31 8.73 59.85 0.52 1.84 16 6 C 0.60 14.05 7.64 -12.48 -0.10 13.95 16 7 O -0.49 -13.44 15.38 -12.84 -0.20 -13.64 16 8 C -0.02 -0.48 6.45 -83.92 -0.54 -1.02 16 9 N -0.50 -10.23 7.64 24.02 0.18 -10.05 16 10 S 0.46 9.08 24.20 -107.50 -2.60 6.48 16 11 N -0.57 -15.23 12.18 28.50 0.35 -14.88 16 12 C 0.37 10.95 8.18 -17.49 -0.14 10.81 16 13 O -0.59 -20.16 17.66 -37.23 -0.66 -20.81 16 14 N -0.73 -9.75 4.52 -53.81 -0.24 -9.99 16 15 C 0.52 8.49 7.68 -10.99 -0.08 8.41 16 16 O -0.52 -11.23 15.10 -8.10 -0.12 -11.36 16 17 C -0.16 -2.03 5.39 -27.88 -0.15 -2.18 16 18 C 0.14 2.16 3.12 -27.98 -0.09 2.07 16 19 O -0.42 -9.28 13.97 -63.30 -0.88 -10.16 16 20 O -0.64 -14.83 18.54 -56.58 -1.05 -15.88 16 21 C 0.23 3.25 10.27 -38.81 -0.40 2.85 16 22 C -0.13 -1.19 10.09 -39.33 -0.40 -1.59 16 23 C -0.09 -0.50 10.04 -39.59 -0.40 -0.90 16 24 C -0.11 -0.56 10.04 -39.48 -0.40 -0.96 16 25 C -0.10 -0.69 10.04 -39.63 -0.40 -1.09 16 26 C -0.08 -0.97 5.56 -104.35 -0.58 -1.55 16 27 H 0.06 0.82 8.14 -51.93 -0.42 0.40 16 28 H 0.07 0.74 8.14 -51.93 -0.42 0.31 16 29 H 0.05 0.50 8.14 -51.93 -0.42 0.08 16 30 H 0.10 1.92 7.57 -51.93 -0.39 1.53 16 31 H 0.08 0.78 8.07 -51.93 -0.42 0.36 16 32 H 0.10 1.44 7.50 -51.93 -0.39 1.05 16 33 H 0.06 0.74 8.08 -51.92 -0.42 0.32 16 34 H 0.09 1.44 5.83 -51.93 -0.30 1.14 16 35 H 0.05 0.51 5.76 -51.93 -0.30 0.21 16 36 H 0.39 3.97 6.21 -40.82 -0.25 3.72 16 37 H 0.09 0.75 8.14 -51.93 -0.42 0.32 16 38 H 0.10 1.27 8.14 -51.93 -0.42 0.84 16 39 H 0.08 1.30 7.93 -51.93 -0.41 0.88 16 40 H 0.34 7.38 9.30 45.56 0.42 7.81 16 41 H 0.16 1.35 8.06 -52.49 -0.42 0.93 16 42 H 0.15 0.36 8.06 -52.49 -0.42 -0.07 16 43 H 0.14 0.25 8.06 -52.49 -0.42 -0.17 16 44 H 0.15 0.60 8.06 -52.49 -0.42 0.18 16 LS Contribution 391.70 15.07 5.90 5.90 Total: -1.00 -44.11 391.70 -9.10 -53.21 By element: Atomic # 1 Polarization: 26.12 SS G_CDS: -6.27 Total: 19.85 kcal Atomic # 6 Polarization: 35.34 SS G_CDS: -3.01 Total: 32.32 kcal Atomic # 7 Polarization: -45.69 SS G_CDS: -0.21 Total: -45.91 kcal Atomic # 8 Polarization: -68.94 SS G_CDS: -2.91 Total: -71.85 kcal Atomic # 16 Polarization: 9.08 SS G_CDS: -2.60 Total: 6.48 kcal Total LS contribution 5.90 Total: 5.90 kcal Total: -44.11 -9.10 -53.21 kcal The number of atoms in the molecule is 44 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. REAL300032568534.mol2 45 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 142.820 kcal (2) G-P(sol) polarization free energy of solvation -44.105 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 98.715 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.101 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.207 kcal (6) G-S(sol) free energy of system = (1) + (5) 89.614 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.77 seconds