Wall clock time and date at job start Wed Jan 15 2020 11:25:43 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 1.53008 * 109.46850 * 2 1 4 4 C 1.52999 * 109.46593 * 184.99489 * 3 2 1 5 5 C 1.53008 * 109.46675 * 175.00232 * 4 3 2 6 6 N 1.46499 * 109.47493 * 295.00052 * 4 3 2 7 7 C 1.34777 * 119.99665 * 155.28120 * 6 4 3 8 8 O 1.21513 * 120.00315 * 359.72062 * 7 6 4 9 9 C 1.48102 * 119.99592 * 179.72360 * 7 6 4 10 10 C 1.39551 * 119.96458 * 359.72207 * 9 7 6 11 11 C 1.37946 * 119.90803 * 179.78368 * 10 9 7 12 12 C 1.39101 * 119.90526 * 0.47006 * 11 10 9 13 13 C 1.39433 * 120.34515 * 359.78570 * 12 11 10 14 14 C 1.37899 * 119.80076 * 359.97438 * 13 12 11 15 15 C 1.50550 * 107.92144 * 179.97438 * 13 12 11 16 16 O 1.42647 * 109.34835 * 359.97438 * 15 13 12 17 Xx 1.42087 * 108.79107 * 0.02562 * 16 15 13 18 17 O 1.41998 * 126.47458 * 179.97438 * 17 16 15 19 18 N 1.46502 * 109.46851 * 119.99615 * 2 1 3 20 19 C 1.34780 * 119.99885 * 85.00858 * 19 2 1 21 20 O 1.21595 * 119.99785 * 359.97438 * 20 19 2 22 21 C 1.47509 * 120.00108 * 179.97438 * 20 19 2 23 22 N 1.31174 * 122.57777 * 359.70666 * 22 20 19 24 23 S 1.56201 * 108.93389 * 179.89145 * 23 22 20 25 24 N 1.69341 * 97.39744 * 0.32266 * 24 23 22 26 25 C 1.30919 * 106.29986 * 359.81506 * 25 24 23 27 26 O 1.35796 * 123.74050 * 179.97438 * 26 25 24 28 27 H 1.08995 * 109.47094 * 60.00168 * 1 2 3 29 28 H 1.08998 * 109.47095 * 180.02562 * 1 2 3 30 29 H 1.09003 * 109.47420 * 299.99983 * 1 2 3 31 30 H 1.08994 * 109.47305 * 239.99768 * 2 1 3 32 31 H 1.08998 * 109.46879 * 64.99796 * 3 2 1 33 32 H 1.08993 * 109.47165 * 304.99575 * 3 2 1 34 33 H 1.08999 * 109.47014 * 55.00651 * 4 3 2 35 34 H 1.08995 * 109.47066 * 180.02562 * 5 4 3 36 35 H 1.09005 * 109.46722 * 300.00264 * 5 4 3 37 36 H 1.09000 * 109.47169 * 59.99905 * 5 4 3 38 37 H 0.97001 * 119.99790 * 334.99833 * 6 4 3 39 38 H 1.07995 * 120.04474 * 0.02562 * 10 9 7 40 39 H 1.08000 * 120.04919 * 180.22795 * 11 10 9 41 40 H 1.08001 * 120.01613 * 179.97438 * 14 13 12 42 41 H 1.09000 * 109.49954 * 119.98158 * 15 13 12 43 42 H 1.08994 * 109.50035 * 240.00952 * 15 13 12 44 43 H 0.96699 * 114.00487 * 359.97438 * 18 17 16 45 44 H 0.96994 * 120.00540 * 264.99765 * 19 2 1 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 2.0400 1.4426 0.0000 4 6 3.5648 1.4444 -0.1256 5 6 4.0644 2.8851 -0.2510 6 7 4.1536 0.8251 1.0644 7 6 5.3771 0.2639 0.9965 8 8 5.9896 0.2670 -0.0529 9 6 5.9749 -0.3567 2.2010 10 6 5.2732 -0.3548 3.4073 11 6 5.8292 -0.9371 4.5274 12 6 7.0919 -1.5159 4.4538 13 6 7.7982 -1.5150 3.2516 14 6 7.2413 -0.9375 2.1300 15 6 9.1151 -2.2053 3.4875 16 8 9.1930 -2.6221 4.8495 17 8 7.6783 -2.4710 6.8785 18 7 2.0183 -0.6905 1.1962 19 6 2.1471 -2.0322 1.1945 20 8 1.8577 -2.6694 0.2001 21 6 2.6393 -2.7275 2.3987 22 7 2.9712 -2.0902 3.4962 23 16 3.4429 -3.1293 4.5627 24 7 3.2424 -4.5193 3.6165 25 6 2.7931 -4.1122 2.4561 26 8 2.5088 -4.9460 1.4227 27 1 -0.3633 0.5138 -0.8900 28 1 -0.3633 -1.0276 0.0005 29 1 -0.3634 0.5138 0.8900 30 1 1.8934 -0.5138 -0.8899 31 1 1.7515 1.9299 0.9314 32 1 1.6054 1.9816 -0.8418 33 1 3.8570 0.8801 -1.0112 34 1 5.1507 2.8864 -0.3409 35 1 3.6263 3.3458 -1.1364 36 1 3.7721 3.4494 0.6346 37 1 3.6646 0.8227 1.9021 38 1 4.2945 0.0985 3.4628 39 1 5.2865 -0.9401 5.4612 40 1 7.7855 -0.9345 1.1971 41 1 9.1918 -3.0754 2.8354 42 1 9.9312 -1.5161 3.2709 43 1 8.3689 -2.9362 7.3703 44 1 2.2490 -0.1823 1.9895 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 REAL300031261263.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 11:25:43 Heat of formation + Delta-G solvation = 75.021879 kcal Electronic energy + Delta-G solvation = -36363.561752 eV Core-core repulsion = 31452.139755 eV Total energy + Delta-G solvation = -4911.421997 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 = 12.60 seconds Orbital eigenvalues (eV) -40.83437 -39.99147 -39.08370 -38.22981 -36.84084 -34.77672 -34.59081 -33.38143 -32.33002 -31.46690 -31.24888 -31.01710 -30.50533 -29.84073 -27.11553 -25.95629 -25.38401 -24.09870 -22.27266 -22.08057 -21.45592 -20.92200 -20.00380 -19.40495 -18.20712 -17.97087 -17.13021 -16.88392 -16.03071 -15.46539 -15.40403 -15.23115 -15.05375 -14.98290 -14.57945 -14.35351 -14.11436 -14.07643 -13.79321 -13.73774 -13.59850 -13.41738 -13.29055 -12.97945 -12.87991 -12.71995 -12.52769 -12.42389 -12.31255 -11.97309 -11.68558 -11.44082 -11.15916 -11.01046 -10.96801 -10.89555 -10.25157 -9.84666 -9.72058 -9.63049 -9.55483 -9.48119 -9.37664 -9.00686 -8.84293 -8.68979 -8.40625 -8.25109 -6.55615 -5.43705 -1.56367 0.30595 0.72143 1.04712 2.10567 2.47395 2.69975 2.76602 3.12399 3.30920 3.37475 4.04032 4.12425 4.23264 4.27663 4.33755 4.54505 4.60871 4.62075 4.79996 5.03121 5.07844 5.12720 5.19556 5.26042 5.33095 5.37588 5.42137 5.42589 5.49851 5.54080 5.60588 5.67497 5.75188 5.77658 5.83240 5.91806 5.94635 5.98854 6.06299 6.08014 6.14665 6.23384 6.58490 6.97188 7.16922 7.53174 7.85357 7.93851 8.01098 8.52319 8.60525 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.008335 B = 0.004800 C = 0.003506 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3358.609160 B = 5832.119991 C = 7984.440142 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.142 3.858 3 C -0.135 4.135 4 C 0.141 3.859 5 C -0.163 4.163 6 N -0.714 5.714 7 C 0.569 3.431 8 O -0.526 6.526 9 C -0.130 4.130 10 C -0.045 4.045 11 C -0.132 4.132 12 C 0.278 3.722 13 C -0.095 4.095 14 C -0.045 4.045 15 C 0.101 3.899 16 O -0.492 6.492 17 O -0.643 6.643 18 N -0.718 5.718 19 C 0.600 3.400 20 O -0.492 6.492 21 C -0.012 4.012 22 N -0.521 5.521 23 S 0.502 5.498 24 N -0.567 5.567 25 C 0.372 3.628 26 O -0.576 6.576 27 H 0.064 0.936 28 H 0.065 0.935 29 H 0.056 0.944 30 H 0.092 0.908 31 H 0.076 0.924 32 H 0.099 0.901 33 H 0.095 0.905 34 H 0.063 0.937 35 H 0.067 0.933 36 H 0.058 0.942 37 H 0.396 0.604 38 H 0.157 0.843 39 H 0.167 0.833 40 H 0.166 0.834 41 H 0.060 0.940 42 H 0.058 0.942 43 H 0.333 0.667 44 H 0.394 0.606 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.969 18.837 -2.372 19.396 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 -0.222 4.222 2 C 0.037 3.963 3 C -0.173 4.173 4 C 0.037 3.963 5 C -0.221 4.221 6 N -0.368 5.368 7 C 0.356 3.644 8 O -0.403 6.403 9 C -0.133 4.133 10 C -0.064 4.064 11 C -0.151 4.151 12 C 0.261 3.739 13 C -0.096 4.096 14 C -0.064 4.064 15 C 0.019 3.981 16 O -0.428 6.428 17 O -0.469 6.469 18 N -0.375 5.375 19 C 0.381 3.619 20 O -0.363 6.363 21 C -0.199 4.199 22 N -0.366 5.366 23 S 0.535 5.465 24 N -0.447 5.447 25 C 0.155 3.845 26 O -0.484 6.484 27 H 0.083 0.917 28 H 0.084 0.916 29 H 0.075 0.925 30 H 0.110 0.890 31 H 0.095 0.905 32 H 0.117 0.883 33 H 0.113 0.887 34 H 0.082 0.918 35 H 0.086 0.914 36 H 0.077 0.923 37 H 0.233 0.767 38 H 0.174 0.826 39 H 0.185 0.815 40 H 0.183 0.817 41 H 0.077 0.923 42 H 0.075 0.925 43 H 0.167 0.833 44 H 0.230 0.770 Dipole moment (debyes) X Y Z Total from point charges -3.594 18.458 -2.656 18.991 hybrid contribution -0.191 -0.348 0.140 0.421 sum -3.785 18.110 -2.517 18.671 Atomic orbital electron populations 1.22183 0.95038 1.03150 1.01807 1.20972 0.94127 0.91635 0.89558 1.22270 0.94236 0.96547 1.04292 1.21059 0.92054 0.94108 0.89040 1.22183 1.02395 0.95384 1.02140 1.46044 1.18006 1.58910 1.13815 1.17937 0.81326 0.77635 0.87499 1.90779 1.61348 1.58108 1.30076 1.20076 0.95821 1.03005 0.94397 1.21186 0.99097 0.97201 0.88886 1.21459 0.93108 0.98898 1.01591 1.31042 0.87812 0.90366 0.64728 1.23577 0.98016 0.99549 0.88505 1.21061 0.93871 0.93676 0.97816 1.20381 0.89283 0.96306 0.92117 1.94993 1.49195 1.81695 1.16931 1.93533 1.39385 1.81994 1.32022 1.45994 1.68753 1.06546 1.16192 1.16954 0.77851 0.81358 0.85720 1.90858 1.47461 1.65463 1.32501 1.23157 1.08035 0.95040 0.93685 1.72179 1.17451 1.39397 1.07608 1.81957 1.50935 0.89899 1.23713 1.77593 1.38369 1.18839 1.09942 1.20935 0.85689 0.88563 0.89298 1.93978 1.59860 1.59430 1.35129 0.91666 0.91623 0.92503 0.88967 0.90547 0.88297 0.88724 0.91829 0.91365 0.92338 0.76731 0.82557 0.81518 0.81708 0.92274 0.92476 0.83280 0.77022 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 136. 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 -1.58 9.48 37.16 0.35 -1.22 16 2 C 0.14 1.48 2.57 -67.92 -0.17 1.31 16 3 C -0.14 -0.89 4.43 -26.73 -0.12 -1.00 16 4 C 0.14 1.21 2.57 -67.93 -0.17 1.04 16 5 C -0.16 -1.15 9.48 37.16 0.35 -0.79 16 6 N -0.71 -7.05 3.75 -54.67 -0.21 -7.26 16 7 C 0.57 7.53 7.74 -12.21 -0.09 7.44 16 8 O -0.53 -8.48 16.00 5.35 0.09 -8.39 16 9 C -0.13 -1.70 5.88 -104.89 -0.62 -2.32 16 10 C -0.04 -0.52 7.86 -39.20 -0.31 -0.83 16 11 C -0.13 -1.78 8.65 -39.37 -0.34 -2.12 16 12 C 0.28 4.71 10.27 -38.82 -0.40 4.31 16 13 C -0.10 -1.50 6.30 -104.37 -0.66 -2.16 16 14 C -0.05 -0.63 9.58 -39.23 -0.38 -1.01 16 15 C 0.10 1.74 7.74 35.93 0.28 2.02 16 16 O -0.49 -11.02 15.05 -56.57 -0.85 -11.87 16 17 O -0.64 -14.53 18.54 -56.57 -1.05 -15.58 16 18 N -0.72 -9.30 3.80 -54.85 -0.21 -9.51 16 19 C 0.60 11.63 7.77 -12.48 -0.10 11.54 16 20 O -0.49 -11.67 15.38 -13.01 -0.20 -11.87 16 21 C -0.01 -0.24 6.69 -83.92 -0.56 -0.80 16 22 N -0.52 -8.70 8.69 24.03 0.21 -8.49 16 23 S 0.50 9.03 22.78 -107.50 -2.45 6.58 16 24 N -0.57 -13.96 12.18 28.50 0.35 -13.62 16 25 C 0.37 9.82 8.19 -17.49 -0.14 9.67 16 26 O -0.58 -18.20 17.64 -37.39 -0.66 -18.86 16 27 H 0.06 0.49 8.14 -51.93 -0.42 0.07 16 28 H 0.06 0.84 8.14 -51.93 -0.42 0.42 16 29 H 0.06 0.47 8.14 -51.93 -0.42 0.05 16 30 H 0.09 1.19 7.58 -51.93 -0.39 0.80 16 31 H 0.08 0.38 8.14 -51.93 -0.42 -0.04 16 32 H 0.10 0.46 8.14 -51.93 -0.42 0.04 16 33 H 0.09 1.04 7.58 -51.93 -0.39 0.65 16 34 H 0.06 0.58 8.14 -51.93 -0.42 0.15 16 35 H 0.07 0.38 8.14 -51.93 -0.42 -0.04 16 36 H 0.06 0.34 8.14 -51.93 -0.42 -0.08 16 37 H 0.40 3.17 4.53 -40.82 -0.18 2.99 16 38 H 0.16 1.37 5.98 -52.49 -0.31 1.05 16 39 H 0.17 1.96 8.06 -52.49 -0.42 1.54 16 40 H 0.17 2.10 7.64 -52.49 -0.40 1.70 16 41 H 0.06 0.97 8.14 -51.93 -0.42 0.55 16 42 H 0.06 0.86 8.14 -51.93 -0.42 0.43 16 43 H 0.33 6.64 9.30 45.56 0.42 7.06 16 44 H 0.39 4.13 6.00 -40.82 -0.24 3.88 16 LS Contribution 387.09 15.07 5.83 5.83 Total: -1.00 -38.34 387.09 -8.39 -46.73 By element: Atomic # 1 Polarization: 27.39 SS G_CDS: -6.16 Total: 21.23 kcal Atomic # 6 Polarization: 28.15 SS G_CDS: -3.08 Total: 25.07 kcal Atomic # 7 Polarization: -39.01 SS G_CDS: 0.14 Total: -38.87 kcal Atomic # 8 Polarization: -63.90 SS G_CDS: -2.67 Total: -66.58 kcal Atomic # 16 Polarization: 9.03 SS G_CDS: -2.45 Total: 6.58 kcal Total LS contribution 5.83 Total: 5.83 kcal Total: -38.34 -8.39 -46.73 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. REAL300031261263.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 121.750 kcal (2) G-P(sol) polarization free energy of solvation -38.343 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.407 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.385 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.728 kcal (6) G-S(sol) free energy of system = (1) + (5) 75.022 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.60 seconds