Wall clock time and date at job start Mon Jan 13 2020 21:56:50 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 O 2 2 C 1.22442 * 1 3 3 O 1.22444 * 120.00461 * 2 1 4 4 C 1.46531 * 119.99688 * 179.97438 * 2 1 3 5 5 C 1.37965 * 125.79803 * 0.02562 * 4 2 1 6 6 C 1.39700 * 106.87097 * 180.02562 * 5 4 2 7 7 C 1.38152 * 106.87287 * 0.02562 * 6 5 4 8 8 C 1.46410 * 125.79807 * 179.97438 * 7 6 5 9 9 C 1.35186 * 120.00009 * 180.02562 * 8 7 6 10 10 C 1.46449 * 120.00361 * 180.02562 * 9 8 7 11 11 O 1.21704 * 119.99900 * 359.97438 * 10 9 8 12 12 N 1.34775 * 120.00241 * 179.97438 * 10 9 8 13 13 C 1.39527 * 119.99920 * 184.52496 * 12 10 9 14 14 C 1.37893 * 119.65206 * 145.01240 * 13 12 10 15 15 C 1.40269 * 119.56180 * 180.23321 * 14 13 12 16 16 C 1.40778 * 120.96215 * 179.82091 * 15 14 13 17 17 C 1.35720 * 119.99633 * 179.76341 * 16 15 14 18 18 C 1.40465 * 120.84276 * 359.95356 * 17 16 15 19 Xx 1.57000 * 119.71959 * 180.02562 * 18 17 16 20 19 O 1.41999 * 119.99876 * 179.97438 * 19 18 17 21 20 O 1.41995 * 119.99817 * 359.97438 * 19 18 17 22 21 C 1.38449 * 120.56051 * 0.02562 * 18 17 16 23 22 C 1.40153 * 119.50809 * 359.97438 * 22 18 17 24 23 C 1.40769 * 120.99504 * 180.02562 * 23 22 18 25 24 C 1.35851 * 119.91110 * 179.97438 * 24 23 22 26 25 O 1.34495 * 108.40218 * 0.24112 * 7 6 5 27 26 H 1.07993 * 126.56258 * 0.07235 * 5 4 2 28 27 H 1.08004 * 126.56351 * 179.97438 * 6 5 4 29 28 H 1.08008 * 120.00236 * 359.97438 * 8 7 6 30 29 H 1.08007 * 120.00257 * 359.97438 * 9 8 7 31 30 H 0.96998 * 119.99912 * 4.53070 * 12 10 9 32 31 H 1.08002 * 120.21970 * 359.77304 * 14 13 12 33 32 H 1.08002 * 119.99832 * 359.71574 * 16 15 14 34 33 H 1.07996 * 119.57721 * 179.97438 * 17 16 15 35 34 H 0.96697 * 113.99855 * 180.02562 * 20 19 18 36 35 H 0.96708 * 113.99941 * 179.97438 * 21 19 18 37 36 H 1.08001 * 120.24107 * 179.97438 * 22 18 17 38 37 H 1.07991 * 120.04346 * 359.96501 * 24 23 22 39 38 H 1.07999 * 119.55934 * 180.02562 * 25 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2244 0.0000 0.0000 3 8 1.8367 1.0604 0.0000 4 6 1.9570 -1.2690 0.0006 5 6 1.3913 -2.5274 0.0006 6 6 2.4445 -3.4453 0.0018 7 6 3.6154 -2.7122 0.0031 8 6 4.9714 -3.2642 0.0051 9 6 6.0389 -2.4347 0.0067 10 6 7.3953 -2.9868 0.0082 11 8 7.5616 -4.1924 0.0084 12 7 8.4596 -2.1598 0.0092 13 6 9.7496 -2.6829 -0.0847 14 6 10.7189 -1.9878 -0.7766 15 6 12.0140 -2.5179 -0.8741 16 6 13.0251 -1.8350 -1.5764 17 6 14.2727 -2.3636 -1.6542 18 6 14.5748 -3.5901 -1.0398 19 8 16.3391 -5.4162 -0.5268 20 8 17.0285 -3.4686 -1.8613 21 6 13.6027 -4.2859 -0.3415 22 6 12.3078 -3.7576 -0.2490 23 6 11.2956 -4.4384 0.4536 24 6 10.0482 -3.9059 0.5297 25 8 3.2980 -1.4052 0.0080 26 1 0.3364 -2.7585 -0.0008 27 1 2.3595 -4.5220 0.0026 28 1 5.1190 -4.3341 0.0062 29 1 5.8915 -1.3647 0.0060 30 1 8.3286 -1.2010 0.0753 31 1 10.4806 -1.0452 -1.2468 32 1 12.8077 -0.8910 -2.0538 33 1 15.0431 -1.8342 -2.1950 34 1 17.2572 -5.6954 -0.6464 35 1 17.8900 -3.9079 -1.8712 36 1 13.8405 -5.2287 0.1285 37 1 11.5105 -5.3827 0.9313 38 1 9.2760 -4.4328 1.0706 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850710.mol2 39 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 21:56:50 Heat of formation + Delta-G solvation = 27.027634 kcal Electronic energy + Delta-G solvation = -27844.353847 eV Core-core repulsion = 23240.529771 eV Total energy + Delta-G solvation = -4603.824076 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.102 amu Computer time = 5.26 seconds Orbital eigenvalues (eV) -41.79204 -41.56639 -40.24494 -37.39530 -37.12497 -34.97344 -33.83959 -33.39149 -32.96542 -32.21052 -32.12243 -31.64954 -30.78698 -29.58002 -28.30018 -24.91375 -24.34032 -23.07472 -22.89726 -21.60417 -20.94369 -19.86267 -18.99837 -18.61063 -17.92786 -17.41910 -16.92272 -16.11635 -15.87209 -15.62154 -15.49080 -15.30509 -14.85965 -14.79726 -14.58861 -14.53899 -14.37413 -14.08718 -13.87797 -13.60844 -13.34457 -13.07559 -12.96213 -12.65091 -12.52992 -12.42633 -12.28540 -11.96242 -11.84529 -11.16370 -10.64572 -10.46260 -10.34864 -10.31586 -10.28159 -9.36483 -9.23256 -9.15618 -8.57004 -8.15626 -7.99430 -7.96852 -7.53953 -5.51210 -2.24421 -0.55126 -0.09391 0.54402 1.06476 1.87885 2.27070 2.51517 2.82702 3.13276 3.31245 3.38420 3.53869 3.65765 3.83698 3.92056 4.17908 4.22223 4.47748 4.54904 4.75553 4.84960 4.89144 4.99131 5.05179 5.18961 5.25696 5.34089 5.36166 5.46074 5.55231 5.56538 5.59633 5.63392 5.75006 5.90064 5.99222 6.22303 6.33852 6.37736 6.60886 6.85896 6.99665 7.27325 7.45355 7.60581 7.66597 9.89982 10.37934 Molecular weight = 339.10amu Principal moments of inertia in cm(-1) A = 0.030542 B = 0.001696 C = 0.001622 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 916.552777 B =16501.151536 C =17257.716265 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.652 6.652 2 C 0.555 3.445 3 O -0.662 6.662 4 C -0.005 4.005 5 C -0.205 4.205 6 C -0.154 4.154 7 C -0.068 4.068 8 C 0.057 3.943 9 C -0.248 4.248 10 C 0.562 3.438 11 O -0.528 6.528 12 N -0.673 5.673 13 C 0.190 3.810 14 C -0.144 4.144 15 C -0.030 4.030 16 C -0.056 4.056 17 C -0.112 4.112 18 C 0.318 3.682 19 O -0.682 6.682 20 O -0.679 6.679 21 C -0.080 4.080 22 C -0.039 4.039 23 C -0.076 4.076 24 C -0.098 4.098 25 O -0.141 6.141 26 H 0.155 0.845 27 H 0.151 0.849 28 H 0.155 0.845 29 H 0.139 0.861 30 H 0.420 0.580 31 H 0.146 0.854 32 H 0.171 0.829 33 H 0.172 0.828 34 H 0.332 0.668 35 H 0.332 0.668 36 H 0.177 0.823 37 H 0.146 0.854 38 H 0.156 0.844 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.915 -8.759 -0.396 24.535 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 O -0.567 6.567 2 C 0.387 3.613 3 O -0.576 6.576 4 C -0.060 4.060 5 C -0.225 4.225 6 C -0.174 4.174 7 C -0.119 4.119 8 C 0.038 3.962 9 C -0.269 4.269 10 C 0.355 3.645 11 O -0.406 6.406 12 N -0.317 5.317 13 C 0.093 3.907 14 C -0.165 4.165 15 C -0.031 4.031 16 C -0.074 4.074 17 C -0.130 4.130 18 C 0.308 3.692 19 O -0.511 6.511 20 O -0.508 6.508 21 C -0.097 4.097 22 C -0.039 4.039 23 C -0.094 4.094 24 C -0.118 4.118 25 O -0.035 6.035 26 H 0.173 0.827 27 H 0.169 0.831 28 H 0.172 0.828 29 H 0.156 0.844 30 H 0.258 0.742 31 H 0.164 0.836 32 H 0.188 0.812 33 H 0.189 0.811 34 H 0.167 0.833 35 H 0.166 0.834 36 H 0.194 0.806 37 H 0.164 0.836 38 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges 21.552 -8.415 -0.292 23.139 hybrid contribution 2.161 -0.916 -0.173 2.354 sum 23.714 -9.332 -0.465 25.488 Atomic orbital electron populations 1.90884 1.15068 1.88451 1.62259 1.15788 0.85370 0.82482 0.77704 1.90843 1.73631 1.32380 1.60727 1.27322 0.78353 1.01900 0.98433 1.22199 1.00515 0.91279 1.08475 1.22164 0.91295 1.00059 1.03861 1.20964 0.94143 0.82462 1.14292 1.21517 0.86891 0.99614 0.88188 1.22649 0.90352 1.01565 1.12293 1.18496 0.85161 0.86037 0.74788 1.90798 1.86477 1.14586 1.48729 1.43489 1.03624 1.11726 1.72862 1.17884 0.84614 0.94091 0.94069 1.20905 0.91457 1.02627 1.01560 1.18038 0.94409 0.93565 0.97087 1.21001 0.87661 1.00191 0.98544 1.21073 0.97566 0.92837 1.01503 1.28304 0.48616 0.89080 1.03204 1.93490 1.27960 1.49303 1.80348 1.93498 1.29646 1.47168 1.80463 1.21730 0.87142 1.02846 0.98006 1.17634 0.89716 0.95043 1.01546 1.20940 0.91104 0.99888 0.97478 1.21268 0.97144 0.95083 0.98273 1.84230 1.25656 1.24998 1.68627 0.82741 0.83130 0.82753 0.84366 0.74224 0.83597 0.81221 0.81087 0.83348 0.83373 0.80629 0.83623 0.82650 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 O -0.65 -21.81 17.77 -20.66 -0.37 -22.18 16 2 C 0.55 17.53 8.03 34.07 0.27 17.80 16 3 O -0.66 -22.61 18.01 -23.81 -0.43 -23.04 16 4 C 0.00 -0.12 7.17 -36.34 -0.26 -0.38 16 5 C -0.21 -4.38 10.64 -39.14 -0.42 -4.79 16 6 C -0.15 -2.65 10.88 -39.07 -0.42 -3.07 16 7 C -0.07 -1.21 7.02 -36.33 -0.26 -1.47 16 8 C 0.06 0.77 9.64 -37.38 -0.36 0.40 16 9 C -0.25 -2.96 9.67 -37.36 -0.36 -3.32 16 10 C 0.56 5.95 7.58 -12.95 -0.10 5.85 16 11 O -0.53 -6.71 13.63 5.19 0.07 -6.64 16 12 N -0.67 -4.99 5.30 -11.14 -0.06 -5.05 16 13 C 0.19 1.34 6.28 -83.79 -0.53 0.82 16 14 C -0.14 -0.73 9.69 -38.95 -0.38 -1.11 16 15 C -0.03 -0.16 5.74 -106.77 -0.61 -0.77 16 16 C -0.06 -0.21 9.73 -39.52 -0.38 -0.59 16 17 C -0.11 -0.67 9.65 -39.64 -0.38 -1.05 16 18 C 0.32 2.84 9.78 -38.67 -0.38 2.46 16 19 O -0.68 -10.49 17.19 -57.73 -0.99 -11.48 16 20 O -0.68 -10.34 17.20 -57.73 -0.99 -11.33 16 21 C -0.08 -0.56 9.49 -38.79 -0.37 -0.93 16 22 C -0.04 -0.24 5.74 -106.81 -0.61 -0.85 16 23 C -0.08 -0.45 9.74 -39.48 -0.38 -0.83 16 24 C -0.10 -0.74 8.58 -39.75 -0.34 -1.08 16 25 O -0.14 -3.19 10.28 -1.84 -0.02 -3.21 16 26 H 0.15 3.11 8.06 -52.49 -0.42 2.69 16 27 H 0.15 1.93 8.06 -52.48 -0.42 1.51 16 28 H 0.16 1.73 7.53 -52.48 -0.39 1.34 16 29 H 0.14 1.65 7.78 -52.48 -0.41 1.24 16 30 H 0.42 2.03 8.79 -40.82 -0.36 1.67 16 31 H 0.15 0.38 8.06 -52.49 -0.42 -0.05 16 32 H 0.17 0.08 8.06 -52.49 -0.42 -0.35 16 33 H 0.17 0.96 7.73 -52.49 -0.41 0.56 16 34 H 0.33 4.20 8.90 45.56 0.41 4.60 16 35 H 0.33 4.15 8.90 45.56 0.41 4.56 16 36 H 0.18 1.17 7.73 -52.49 -0.41 0.77 16 37 H 0.15 0.56 8.06 -52.49 -0.42 0.14 16 38 H 0.16 1.35 6.18 -52.49 -0.32 1.02 16 LS Contribution 358.28 15.07 5.40 5.40 Total: -1.00 -43.47 358.28 -7.26 -50.73 By element: Atomic # 1 Polarization: 23.30 SS G_CDS: -3.60 Total: 19.70 kcal Atomic # 6 Polarization: 13.37 SS G_CDS: -6.27 Total: 7.10 kcal Atomic # 7 Polarization: -4.99 SS G_CDS: -0.06 Total: -5.05 kcal Atomic # 8 Polarization: -75.15 SS G_CDS: -2.73 Total: -77.88 kcal Total LS contribution 5.40 Total: 5.40 kcal Total: -43.47 -7.26 -50.73 kcal The number of atoms in the molecule is 38 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. REAL300009850710.mol2 39 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 77.756 kcal (2) G-P(sol) polarization free energy of solvation -43.465 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 34.291 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.263 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.729 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.028 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.26 seconds