Wall clock time and date at job start Mon Jan 13 2020 21:53:02 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 1.52999 * 1 3 3 C 1.53005 * 115.56330 * 2 1 4 4 C 1.53006 * 117.50142 * 214.30958 * 2 1 3 5 5 C 1.52997 * 59.99895 * 252.51332 * 4 2 1 6 6 C 1.50705 * 117.49895 * 252.48614 * 5 4 2 7 7 O 1.21924 * 119.99906 * 248.75258 * 6 5 4 8 8 O 1.21915 * 120.00205 * 68.74121 * 6 5 4 9 9 C 1.50702 * 117.50179 * 107.49067 * 5 4 2 10 10 O 1.21282 * 119.99770 * 291.38708 * 9 5 4 11 11 N 1.34771 * 120.00135 * 111.38612 * 9 5 4 12 12 C 1.39676 * 120.00111 * 184.37535 * 11 9 5 13 13 C 1.37842 * 119.64861 * 144.80775 * 12 11 9 14 14 C 1.40289 * 119.56690 * 179.97438 * 13 12 11 15 15 C 1.40759 * 120.96848 * 180.02562 * 14 13 12 16 16 C 1.35725 * 120.00112 * 179.97438 * 15 14 13 17 17 C 1.40480 * 120.83417 * 359.97438 * 16 15 14 18 Xx 1.57002 * 119.71389 * 179.97438 * 17 16 15 19 18 O 1.42003 * 120.00139 * 0.02562 * 18 17 16 20 19 O 1.41994 * 119.99837 * 180.02562 * 18 17 16 21 20 C 1.38434 * 120.56567 * 359.74959 * 17 16 15 22 21 C 1.40174 * 119.49760 * 0.50484 * 21 17 16 23 22 C 1.40768 * 120.99107 * 179.77002 * 22 21 17 24 23 C 1.35867 * 119.90323 * 179.71286 * 23 22 21 25 24 H 1.08995 * 109.47320 * 274.31429 * 1 2 3 26 25 H 1.09001 * 109.46676 * 34.31212 * 1 2 3 27 26 H 1.09000 * 109.46864 * 154.30880 * 1 2 3 28 27 H 1.09003 * 109.47058 * 205.68750 * 3 2 1 29 28 H 1.08994 * 109.46857 * 325.68706 * 3 2 1 30 29 H 1.08999 * 109.46740 * 85.68681 * 3 2 1 31 30 H 1.09000 * 117.50120 * 145.02042 * 4 2 1 32 31 H 1.09000 * 117.51190 * 359.97438 * 4 2 1 33 32 H 0.96998 * 120.00039 * 4.38111 * 11 9 5 34 33 H 1.07994 * 120.22181 * 359.96439 * 13 12 11 35 34 H 1.08006 * 120.00351 * 359.95648 * 15 14 13 36 35 H 1.07989 * 119.58613 * 180.02562 * 16 15 14 37 36 H 0.96694 * 114.00152 * 179.97438 * 19 18 17 38 37 H 0.96701 * 114.00278 * 180.02562 * 20 18 17 39 38 H 1.08002 * 120.24797 * 180.02562 * 21 17 16 40 39 H 1.07994 * 120.04552 * 359.70292 * 23 22 21 41 40 H 1.07995 * 119.55825 * 180.02562 * 24 23 22 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 2.1902 1.3803 0.0000 4 6 2.2365 -1.1210 -0.7650 5 6 2.2364 -1.1210 0.7650 6 6 3.5294 -0.7816 1.4609 7 8 4.1313 -1.6411 2.0819 8 8 3.9736 0.3522 1.4029 9 6 1.3720 -2.1406 1.4608 10 8 0.1638 -2.0534 1.4010 11 7 1.9415 -3.1494 2.1496 12 6 1.1435 -4.1452 2.7175 13 6 1.6024 -5.4443 2.7615 14 6 0.7997 -6.4430 3.3328 15 6 1.2392 -7.7788 3.3937 16 6 0.4468 -8.7292 3.9512 17 6 -0.8150 -8.3992 4.4732 18 8 -1.2435 -10.8600 5.1602 19 8 -2.9869 -9.1931 5.6407 20 6 -1.2737 -7.0937 4.4337 21 6 -0.4729 -6.0980 3.8572 22 6 -0.9103 -4.7614 3.7960 23 6 -0.1137 -3.8129 3.2375 24 1 -0.3634 0.0773 1.0247 25 1 -0.3633 0.8489 -0.5793 26 1 -0.3633 -0.9261 -0.4455 27 1 3.1825 1.3084 -0.4455 28 1 1.5813 2.0742 -0.5793 29 1 2.2772 1.7413 1.0248 30 1 3.1716 -0.8752 -1.2683 31 1 1.6115 -1.8589 -1.2680 32 1 2.9055 -3.1839 2.2510 33 1 2.5734 -5.6917 2.3588 34 1 2.2070 -8.0476 2.9966 35 1 0.7909 -9.7519 3.9948 36 1 -1.8634 -11.4778 5.5714 37 1 -3.4636 -9.9479 6.0124 38 1 -2.2444 -6.8457 4.8369 39 1 -1.8777 -4.4903 4.1921 40 1 -0.4546 -2.7891 3.1938 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300009850700.mol2 41 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 21:53:02 Heat of formation + Delta-G solvation = 19.858414 kcal Electronic energy + Delta-G solvation = -27598.334037 eV Core-core repulsion = 23386.484457 eV Total energy + Delta-G solvation = -4211.849581 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.134 amu Computer time = 3.83 seconds Orbital eigenvalues (eV) -41.15650 -40.16508 -38.16624 -36.81294 -35.78773 -34.26656 -33.01363 -32.58903 -31.94796 -31.38891 -30.39946 -29.36901 -28.38042 -26.74550 -24.56543 -23.91567 -22.68180 -22.44442 -20.73413 -19.30243 -18.46371 -17.96151 -17.10867 -16.57361 -15.90254 -15.57095 -15.08984 -14.98206 -14.54307 -14.39290 -14.22389 -14.09795 -13.83450 -13.73814 -13.55117 -13.31392 -13.04604 -12.96454 -12.79644 -12.71732 -12.47429 -12.41281 -12.05437 -11.45315 -11.42042 -11.25098 -10.74867 -10.57816 -10.16462 -10.02828 -10.01592 -9.85967 -9.43348 -8.97975 -8.90232 -8.77507 -8.06110 -7.94896 -7.93996 -7.43575 -5.27232 -1.96029 -0.17584 0.28458 1.44065 2.22191 2.86912 3.28842 3.58365 3.83951 4.00278 4.18802 4.22945 4.27931 4.56984 4.69373 4.91786 5.01925 5.09358 5.17074 5.23463 5.24144 5.34010 5.49417 5.55659 5.57325 5.73125 5.75095 5.88750 6.00109 6.03751 6.11136 6.16176 6.25491 6.27451 6.31937 6.50169 6.52314 6.57842 6.71475 6.84812 6.92237 7.28113 7.51835 7.69654 7.76949 8.47819 10.09718 10.47703 Molecular weight = 315.13amu Principal moments of inertia in cm(-1) A = 0.027369 B = 0.003005 C = 0.002829 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1022.819220 B = 9314.888860 C = 9894.685153 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.098 4.098 2 C -0.076 4.076 3 C -0.088 4.088 4 C -0.134 4.134 5 C -0.226 4.226 6 C 0.532 3.468 7 O -0.688 6.688 8 O -0.660 6.660 9 C 0.571 3.429 10 O -0.536 6.536 11 N -0.660 5.660 12 C 0.203 3.797 13 C -0.155 4.155 14 C -0.025 4.025 15 C -0.056 4.056 16 C -0.115 4.115 17 C 0.316 3.684 18 O -0.687 6.687 19 O -0.689 6.689 20 C -0.076 4.076 21 C -0.045 4.045 22 C -0.079 4.079 23 C -0.098 4.098 24 H 0.062 0.938 25 H 0.045 0.955 26 H 0.058 0.942 27 H 0.065 0.935 28 H 0.035 0.965 29 H 0.067 0.933 30 H 0.100 0.900 31 H 0.089 0.911 32 H 0.435 0.565 33 H 0.145 0.855 34 H 0.170 0.830 35 H 0.170 0.830 36 H 0.328 0.672 37 H 0.329 0.671 38 H 0.175 0.825 39 H 0.143 0.857 40 H 0.155 0.845 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.899 -7.510 -1.004 9.603 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 -0.155 4.155 2 C -0.077 4.077 3 C -0.145 4.145 4 C -0.172 4.172 5 C -0.231 4.231 6 C 0.365 3.635 7 O -0.604 6.604 8 O -0.573 6.573 9 C 0.361 3.639 10 O -0.414 6.414 11 N -0.313 5.313 12 C 0.105 3.895 13 C -0.176 4.176 14 C -0.026 4.026 15 C -0.074 4.074 16 C -0.133 4.133 17 C 0.307 3.693 18 O -0.516 6.516 19 O -0.518 6.518 20 C -0.094 4.094 21 C -0.046 4.046 22 C -0.098 4.098 23 C -0.117 4.117 24 H 0.081 0.919 25 H 0.064 0.936 26 H 0.077 0.923 27 H 0.084 0.916 28 H 0.053 0.947 29 H 0.086 0.914 30 H 0.118 0.882 31 H 0.107 0.893 32 H 0.284 0.716 33 H 0.163 0.837 34 H 0.187 0.813 35 H 0.187 0.813 36 H 0.163 0.837 37 H 0.163 0.837 38 H 0.192 0.808 39 H 0.161 0.839 40 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges -5.405 -6.134 -1.534 8.319 hybrid contribution -1.174 -2.012 0.952 2.516 sum -6.579 -8.146 -0.581 10.487 Atomic orbital electron populations 1.21338 0.91679 1.00572 1.01924 1.21470 0.94349 0.91549 1.00310 1.21238 0.99078 0.91739 1.02461 1.23004 1.02545 1.01625 0.90014 1.23633 1.03747 0.99484 0.96286 1.17168 0.81407 0.85980 0.78905 1.90445 1.63130 1.54094 1.52733 1.90673 1.70944 1.25987 1.69715 1.19917 0.87454 0.79865 0.76617 1.90587 1.14787 1.74271 1.61773 1.44501 1.13437 1.22541 1.50775 1.18156 0.91692 0.88487 0.91210 1.20893 1.01858 0.89938 1.04950 1.18045 0.93224 0.93909 0.97435 1.20993 0.99173 0.89283 0.97943 1.21029 0.89259 1.03849 0.99118 1.28235 0.78366 0.66034 0.96706 1.93513 1.40848 1.32848 1.84387 1.93508 1.44161 1.29150 1.85019 1.21725 1.03016 0.86192 0.98424 1.17595 0.93032 0.92279 1.01666 1.20890 1.00408 0.89693 0.98804 1.21353 0.93265 1.01921 0.95204 0.91922 0.93618 0.92338 0.91584 0.94651 0.91362 0.88210 0.89257 0.71564 0.83691 0.81261 0.81263 0.83732 0.83687 0.80788 0.83892 0.82744 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -0.10 -1.69 8.09 37.16 0.30 -1.39 16 2 C -0.08 -1.51 2.70 -154.50 -0.42 -1.92 16 3 C -0.09 -1.76 8.09 37.16 0.30 -1.45 16 4 C -0.13 -2.56 9.23 -26.73 -0.25 -2.80 16 5 C -0.23 -5.05 2.56 -156.81 -0.40 -5.45 16 6 C 0.53 14.79 7.59 36.01 0.27 15.07 16 7 O -0.69 -19.99 15.15 -20.23 -0.31 -20.30 16 8 O -0.66 -19.99 13.99 -20.22 -0.28 -20.27 16 9 C 0.57 11.57 7.20 -10.99 -0.08 11.50 16 10 O -0.54 -10.55 10.51 5.56 0.06 -10.49 16 11 N -0.66 -12.02 5.18 -9.88 -0.05 -12.07 16 12 C 0.20 2.98 6.28 -83.75 -0.53 2.46 16 13 C -0.15 -1.79 9.69 -38.96 -0.38 -2.17 16 14 C -0.03 -0.26 5.74 -106.77 -0.61 -0.87 16 15 C -0.06 -0.44 9.73 -39.53 -0.38 -0.82 16 16 C -0.11 -1.07 9.65 -39.64 -0.38 -1.45 16 17 C 0.32 3.86 9.78 -38.67 -0.38 3.48 16 18 O -0.69 -12.26 17.20 -57.73 -0.99 -13.26 16 19 O -0.69 -12.46 17.19 -57.73 -0.99 -13.46 16 20 C -0.08 -0.81 9.49 -38.78 -0.37 -1.17 16 21 C -0.04 -0.47 5.74 -106.81 -0.61 -1.08 16 22 C -0.08 -0.85 9.74 -39.48 -0.38 -1.24 16 23 C -0.10 -1.34 8.59 -39.75 -0.34 -1.68 16 24 H 0.06 1.14 7.26 -51.93 -0.38 0.76 16 25 H 0.04 0.68 7.92 -51.93 -0.41 0.26 16 26 H 0.06 1.00 7.01 -51.93 -0.36 0.63 16 27 H 0.07 1.41 7.01 -51.93 -0.36 1.04 16 28 H 0.03 0.58 7.92 -51.93 -0.41 0.16 16 29 H 0.07 1.51 7.25 -51.93 -0.38 1.13 16 30 H 0.10 1.88 8.05 -51.93 -0.42 1.46 16 31 H 0.09 1.50 8.05 -51.93 -0.42 1.08 16 32 H 0.44 8.56 6.04 -40.82 -0.25 8.32 16 33 H 0.15 1.40 8.06 -52.49 -0.42 0.98 16 34 H 0.17 0.76 8.06 -52.48 -0.42 0.34 16 35 H 0.17 1.48 7.73 -52.49 -0.41 1.07 16 36 H 0.33 4.93 8.90 45.56 0.41 5.34 16 37 H 0.33 4.99 8.90 45.56 0.41 5.40 16 38 H 0.17 1.75 7.73 -52.49 -0.41 1.34 16 39 H 0.14 1.16 8.06 -52.49 -0.42 0.74 16 40 H 0.16 2.33 6.19 -52.49 -0.32 2.01 16 LS Contribution 339.27 15.07 5.11 5.11 Total: -1.00 -36.59 339.27 -7.08 -43.67 By element: Atomic # 1 Polarization: 37.05 SS G_CDS: -4.98 Total: 32.07 kcal Atomic # 6 Polarization: 13.63 SS G_CDS: -4.64 Total: 8.99 kcal Atomic # 7 Polarization: -12.02 SS G_CDS: -0.05 Total: -12.07 kcal Atomic # 8 Polarization: -75.26 SS G_CDS: -2.52 Total: -77.78 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -36.59 -7.08 -43.67 kcal The number of atoms in the molecule is 40 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. REAL300009850700.mol2 41 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 63.528 kcal (2) G-P(sol) polarization free energy of solvation -36.593 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 26.934 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.076 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.669 kcal (6) G-S(sol) free energy of system = (1) + (5) 19.858 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.83 seconds