Wall clock time and date at job start Thu Jan 16 2020 19:12:09 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 N 1.46496 * 1 3 3 C 1.34773 * 120.00200 * 2 1 4 4 O 1.21589 * 120.00010 * 174.40417 * 3 2 1 5 5 C 1.47508 * 119.99870 * 354.68541 * 3 2 1 6 6 N 1.31174 * 122.58157 * 353.50855 * 5 3 2 7 7 S 1.56198 * 108.93936 * 179.89230 * 6 5 3 8 8 N 1.69341 * 97.39718 * 0.32257 * 7 6 5 9 9 C 1.30920 * 106.29879 * 359.81482 * 8 7 6 10 10 O 1.35798 * 123.73972 * 179.97438 * 9 8 7 11 11 C 1.46497 * 119.99717 * 179.97438 * 2 1 3 12 12 C 1.53948 * 113.74587 * 36.67959 * 11 2 1 13 13 N 1.47580 * 86.11877 * 222.04580 * 12 11 2 14 14 C 1.34777 * 134.49329 * 204.63704 * 13 12 11 15 15 O 1.21284 * 120.00095 * 179.97438 * 14 13 12 16 16 C 1.50700 * 119.99599 * 0.02562 * 14 13 12 17 17 C 1.53007 * 109.46853 * 179.97438 * 16 14 13 18 18 O 1.42664 * 109.50154 * 66.45161 * 17 16 14 19 Xx 1.42100 * 108.78394 * 119.98841 * 18 17 16 20 19 O 1.42000 * 126.47911 * 180.02562 * 19 18 17 21 20 C 1.57024 * 107.04360 * 359.97438 * 19 18 17 22 21 C 1.39092 * 132.97484 * 180.02562 * 21 19 18 23 22 C 1.38059 * 119.71357 * 179.97438 * 22 21 19 24 23 C 1.38397 * 120.05763 * 0.02562 * 23 22 21 25 24 C 1.38368 * 120.37895 * 359.97438 * 24 23 22 26 25 C 1.37973 * 120.07341 * 0.04675 * 25 24 23 27 26 C 1.47588 * 91.01569 * 24.63703 * 13 12 11 28 27 H 1.09000 * 109.47386 * 85.22714 * 1 2 3 29 28 H 1.08999 * 109.47546 * 205.22617 * 1 2 3 30 29 H 1.09004 * 109.47169 * 325.23093 * 1 2 3 31 30 H 1.09008 * 112.94386 * 168.41059 * 11 2 1 32 31 H 1.09007 * 113.76300 * 336.34690 * 12 11 2 33 32 H 1.08999 * 113.77189 * 107.73780 * 12 11 2 34 33 H 1.08997 * 109.47232 * 299.99396 * 16 14 13 35 34 H 1.08996 * 109.47047 * 60.00108 * 16 14 13 36 35 H 1.08999 * 109.49851 * 306.37827 * 17 16 14 37 36 H 0.96710 * 113.99926 * 359.97418 * 20 19 18 38 37 H 1.07999 * 120.14274 * 0.02562 * 22 21 19 39 38 H 1.08001 * 119.97371 * 179.97438 * 23 22 21 40 39 H 1.08002 * 119.81189 * 180.02562 * 24 23 22 41 40 H 1.07996 * 119.95972 * 180.02562 * 25 24 23 42 41 H 1.09003 * 113.76697 * 221.06165 * 27 13 12 43 42 H 1.09001 * 113.76866 * 89.66152 * 27 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 7 1.4650 0.0000 0.0000 3 6 2.1389 1.1671 0.0000 4 8 3.3504 1.1696 0.1027 5 6 1.4061 2.4419 -0.1183 6 7 0.1162 2.4962 -0.3503 7 16 -0.3254 3.9933 -0.4109 8 7 1.1976 4.6810 -0.1371 9 6 2.0323 3.6820 0.0019 10 8 3.3609 3.8363 0.2366 11 6 2.1974 -1.2687 0.0006 12 6 1.5286 -2.3710 -0.8407 13 7 1.8680 -3.2838 0.2682 14 6 2.0703 -4.6124 0.3697 15 8 2.3456 -5.1036 1.4440 16 6 1.9555 -5.4875 -0.8518 17 6 2.2307 -6.9420 -0.4647 18 8 1.1943 -7.4098 0.3969 19 8 -0.5252 -9.2730 0.3147 20 6 1.2714 -8.7603 -1.5939 21 6 1.0828 -9.6894 -2.6117 22 6 1.8878 -9.6493 -3.7326 23 6 2.8779 -8.6884 -3.8410 24 6 3.0683 -7.7627 -2.8304 25 6 2.2701 -7.7933 -1.7053 26 6 1.8971 -2.1573 1.2213 27 1 -0.3634 0.0855 -1.0241 28 1 -0.3634 -0.9296 0.4380 29 1 -0.3634 0.8442 0.5861 30 1 3.2615 -1.1452 -0.2012 31 1 0.4569 -2.2281 -0.9797 32 1 2.0533 -2.5940 -1.7697 33 1 0.9501 -5.4050 -1.2646 34 1 2.6822 -5.1667 -1.5981 35 1 3.1890 -7.0063 0.0505 36 1 -0.8282 -8.9679 1.1809 37 1 0.3095 -10.4383 -2.5258 38 1 1.7453 -10.3690 -4.5252 39 1 3.5051 -8.6605 -4.7198 40 1 3.8426 -7.0155 -2.9222 41 1 2.7162 -2.2098 1.9387 42 1 0.9337 -1.9517 1.6880 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300033151760.mol2 43 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 19:12:09 Heat of formation + Delta-G solvation = 127.441367 kcal Electronic energy + Delta-G solvation = -32789.251410 eV Core-core repulsion = 27907.413970 eV Total energy + Delta-G solvation = -4881.837439 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 5.70 seconds Orbital eigenvalues (eV) -40.80308 -40.29919 -39.47561 -38.25316 -37.16528 -35.79349 -34.58044 -32.59680 -32.10139 -31.94418 -31.05267 -30.81572 -30.12514 -28.62074 -26.79255 -26.34621 -25.58007 -24.50925 -22.97584 -22.08033 -21.11910 -19.78896 -18.96975 -18.60109 -17.93625 -17.69026 -16.88417 -16.68363 -16.33318 -16.20423 -16.01533 -15.49774 -15.35095 -15.14812 -14.58682 -14.47420 -14.30911 -13.96906 -13.76950 -13.59488 -13.39915 -13.28775 -13.12266 -12.96692 -12.80681 -12.72190 -12.40375 -12.29558 -12.17603 -11.86332 -11.72323 -11.39079 -11.27267 -10.52429 -10.48873 -10.33392 -10.21951 -10.03454 -9.91734 -9.49191 -9.34330 -9.12914 -8.90861 -8.78226 -8.60197 -8.38900 -7.67139 -6.38925 -5.82994 -2.12804 0.15345 0.21080 1.38768 2.44697 2.53526 2.61482 2.69000 3.17164 3.35638 3.45112 3.60625 3.71819 4.01203 4.19439 4.21842 4.24608 4.31346 4.52159 4.62955 4.68040 4.82828 4.84892 4.92973 4.98636 5.07868 5.20731 5.22247 5.27205 5.34986 5.38769 5.41561 5.43145 5.60852 5.62473 5.65048 5.73214 5.84514 5.88606 6.02430 6.23636 6.28438 6.51019 6.83946 7.32678 7.53340 7.66138 8.10400 8.29764 8.73542 9.19931 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.017424 B = 0.001734 C = 0.001718 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1606.621911 B =16139.370423 C =16296.615524 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.089 3.911 2 N -0.606 5.606 3 C 0.606 3.394 4 O -0.498 6.498 5 C -0.043 4.043 6 N -0.491 5.491 7 S 0.409 5.591 8 N -0.589 5.589 9 C 0.381 3.619 10 O -0.635 6.635 11 C 0.120 3.880 12 C 0.090 3.910 13 N -0.645 5.645 14 C 0.544 3.456 15 O -0.527 6.527 16 C -0.151 4.151 17 C 0.132 3.868 18 O -0.395 6.395 19 O -0.608 6.608 20 C 0.242 3.758 21 C -0.124 4.124 22 C -0.083 4.083 23 C -0.106 4.106 24 C -0.094 4.094 25 C -0.078 4.078 26 C 0.094 3.906 27 H 0.057 0.943 28 H 0.057 0.943 29 H 0.092 0.908 30 H 0.132 0.868 31 H 0.093 0.907 32 H 0.088 0.912 33 H 0.099 0.901 34 H 0.097 0.903 35 H 0.097 0.903 36 H 0.346 0.654 37 H 0.163 0.837 38 H 0.159 0.841 39 H 0.150 0.850 40 H 0.159 0.841 41 H 0.088 0.912 42 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.324 -24.521 -12.745 27.971 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 -0.054 4.054 2 N -0.342 5.342 3 C 0.390 3.610 4 O -0.369 6.369 5 C -0.233 4.233 6 N -0.338 5.338 7 S 0.448 5.552 8 N -0.466 5.466 9 C 0.164 3.836 10 O -0.543 6.543 11 C 0.014 3.986 12 C -0.034 4.034 13 N -0.382 5.382 14 C 0.333 3.667 15 O -0.402 6.402 16 C -0.191 4.191 17 C 0.068 3.932 18 O -0.333 6.333 19 O -0.438 6.438 20 C 0.225 3.775 21 C -0.142 4.142 22 C -0.101 4.101 23 C -0.124 4.124 24 C -0.112 4.112 25 C -0.079 4.079 26 C -0.029 4.029 27 H 0.076 0.924 28 H 0.076 0.924 29 H 0.110 0.890 30 H 0.150 0.850 31 H 0.111 0.889 32 H 0.107 0.893 33 H 0.117 0.883 34 H 0.115 0.885 35 H 0.114 0.886 36 H 0.182 0.818 37 H 0.180 0.820 38 H 0.176 0.824 39 H 0.168 0.832 40 H 0.177 0.823 41 H 0.107 0.893 42 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges -4.547 -24.380 -12.708 27.866 hybrid contribution 0.499 -0.667 1.094 1.375 sum -4.048 -25.047 -11.614 27.904 Atomic orbital electron populations 1.21964 0.78581 1.02197 1.02660 1.47622 1.07292 1.04308 1.74990 1.17132 0.86247 0.81385 0.76260 1.90819 1.12976 1.85830 1.47290 1.22885 0.88907 0.98197 1.13333 1.72622 1.16952 1.26450 1.17728 1.81627 1.22176 0.90926 1.60500 1.77547 0.99555 1.26131 1.43368 1.20855 0.93191 0.84490 0.85093 1.93955 1.04604 1.90963 1.64779 1.22981 0.98946 0.81705 0.94937 1.23719 1.01403 0.86017 0.92241 1.49753 1.70470 1.05051 1.12958 1.20027 0.76316 0.79816 0.90514 1.90749 1.47681 1.72180 1.29603 1.22233 1.04894 0.95079 0.96916 1.20012 0.96375 0.88959 0.87853 1.95031 1.45343 1.59155 1.33780 1.93483 1.56900 1.54243 1.39197 1.31016 0.82948 0.96643 0.66858 1.21657 1.02317 1.00156 0.90067 1.21222 0.93829 0.99736 0.95306 1.21490 0.97778 0.93790 0.99364 1.21154 0.99071 1.00142 0.90855 1.23089 0.92944 0.94640 0.97235 1.23681 1.02790 0.81670 0.94787 0.92394 0.92420 0.88953 0.85049 0.88908 0.89333 0.88276 0.88469 0.88596 0.81832 0.82001 0.82366 0.83205 0.82321 0.89343 0.89398 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 0.09 1.23 7.90 59.84 0.47 1.71 16 2 N -0.61 -10.13 3.09 -176.98 -0.55 -10.68 16 3 C 0.61 13.75 7.65 -12.48 -0.10 13.65 16 4 O -0.50 -13.13 15.26 -12.84 -0.20 -13.33 16 5 C -0.04 -1.06 6.44 -83.92 -0.54 -1.60 16 6 N -0.49 -10.11 7.65 24.03 0.18 -9.93 16 7 S 0.41 8.28 24.20 -107.50 -2.60 5.68 16 8 N -0.59 -15.88 12.18 28.50 0.35 -15.53 16 9 C 0.38 11.21 8.18 -17.49 -0.14 11.07 16 10 O -0.64 -22.01 17.66 -37.23 -0.66 -22.67 16 11 C 0.12 1.67 4.37 -70.14 -0.31 1.36 16 12 C 0.09 0.94 8.00 -2.97 -0.02 0.92 16 13 N -0.64 -8.29 3.61 -178.51 -0.64 -8.94 16 14 C 0.54 7.83 7.95 -10.99 -0.09 7.74 16 15 O -0.53 -9.92 16.18 -7.28 -0.12 -10.03 16 16 C -0.15 -1.57 5.14 -27.88 -0.14 -1.71 16 17 C 0.13 1.57 3.11 -27.97 -0.09 1.48 16 18 O -0.39 -6.72 14.02 -63.05 -0.88 -7.60 16 19 O -0.61 -10.23 18.54 -56.57 -1.05 -11.28 16 20 C 0.24 2.30 10.28 -38.81 -0.40 1.90 16 21 C -0.12 -0.68 10.09 -39.33 -0.40 -1.07 16 22 C -0.08 -0.20 10.04 -39.59 -0.40 -0.59 16 23 C -0.11 -0.23 10.04 -39.47 -0.40 -0.62 16 24 C -0.09 -0.38 10.04 -39.63 -0.40 -0.77 16 25 C -0.08 -0.62 5.56 -104.36 -0.58 -1.20 16 26 C 0.09 1.28 8.34 -2.97 -0.02 1.25 16 27 H 0.06 0.75 8.09 -51.93 -0.42 0.33 16 28 H 0.06 0.64 6.18 -51.93 -0.32 0.32 16 29 H 0.09 1.45 5.80 -51.93 -0.30 1.15 16 30 H 0.13 2.00 7.29 -51.92 -0.38 1.62 16 31 H 0.09 0.86 6.60 -51.92 -0.34 0.52 16 32 H 0.09 0.73 8.14 -51.93 -0.42 0.30 16 33 H 0.10 0.98 8.14 -51.93 -0.42 0.55 16 34 H 0.10 0.66 8.14 -51.93 -0.42 0.24 16 35 H 0.10 1.18 7.91 -51.93 -0.41 0.77 16 36 H 0.35 5.08 9.30 45.56 0.42 5.50 16 37 H 0.16 0.71 8.06 -52.49 -0.42 0.28 16 38 H 0.16 -0.11 8.06 -52.49 -0.42 -0.53 16 39 H 0.15 -0.09 8.06 -52.49 -0.42 -0.52 16 40 H 0.16 0.27 8.06 -52.49 -0.42 -0.15 16 41 H 0.09 1.27 8.14 -51.93 -0.42 0.84 16 42 H 0.09 1.13 7.05 -51.93 -0.37 0.77 16 LS Contribution 378.53 15.07 5.70 5.70 Total: -1.00 -43.58 378.53 -9.51 -53.09 By element: Atomic # 1 Polarization: 17.50 SS G_CDS: -5.50 Total: 12.01 kcal Atomic # 6 Polarization: 37.05 SS G_CDS: -3.55 Total: 33.50 kcal Atomic # 7 Polarization: -44.41 SS G_CDS: -0.66 Total: -45.07 kcal Atomic # 8 Polarization: -62.01 SS G_CDS: -2.90 Total: -64.91 kcal Atomic # 16 Polarization: 8.28 SS G_CDS: -2.60 Total: 5.68 kcal Total LS contribution 5.70 Total: 5.70 kcal Total: -43.58 -9.51 -53.09 kcal The number of atoms in the molecule is 42 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. REAL300033151760.mol2 43 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 180.533 kcal (2) G-P(sol) polarization free energy of solvation -43.585 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 136.949 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.507 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.092 kcal (6) G-S(sol) free energy of system = (1) + (5) 127.441 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.70 seconds