Wall clock time and date at job start Mon Jan 13 2020 21:46:35 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 N 1.39932 * 125.83170 * 2 1 4 4 C 1.30732 * 109.16546 * 180.27848 * 3 2 1 5 5 C 1.40674 * 108.34333 * 359.74318 * 4 3 2 6 6 C 1.47421 * 126.45564 * 179.97438 * 5 4 3 7 7 O 1.22304 * 119.99458 * 0.04864 * 6 5 4 8 8 O 1.22295 * 119.99994 * 180.02562 * 6 5 4 9 9 C 1.35169 * 125.84342 * 179.82455 * 2 1 3 10 10 C 1.47530 * 126.46272 * 359.97438 * 9 2 1 11 11 O 1.21573 * 119.99839 * 170.44042 * 10 9 2 12 12 N 1.34776 * 119.99905 * 350.43871 * 10 9 2 13 13 C 1.39531 * 119.99921 * 185.47382 * 12 10 9 14 14 C 1.37885 * 119.65416 * 213.76209 * 13 12 10 15 15 C 1.40272 * 119.56849 * 180.02562 * 14 13 12 16 16 C 1.40775 * 120.97456 * 180.02562 * 15 14 13 17 17 C 1.35722 * 119.99664 * 179.97438 * 16 15 14 18 18 C 1.40469 * 120.84565 * 359.97438 * 17 16 15 19 Xx 1.56999 * 119.72079 * 180.02562 * 18 17 16 20 19 O 1.41999 * 120.00053 * 179.97438 * 19 18 17 21 20 O 1.42006 * 119.99721 * 359.97438 * 19 18 17 22 21 C 1.38440 * 120.55931 * 359.97438 * 18 17 16 23 22 C 1.40174 * 119.50551 * 0.02562 * 22 18 17 24 23 C 1.40763 * 120.98199 * 180.02562 * 23 22 18 25 24 C 1.35860 * 119.90473 * 179.73800 * 24 23 22 26 25 H 1.08999 * 109.46621 * 260.88415 * 1 2 3 27 26 H 1.08994 * 109.47462 * 20.88980 * 1 2 3 28 27 H 1.09008 * 109.46865 * 140.89358 * 1 2 3 29 28 H 1.08002 * 125.83413 * 179.77912 * 4 3 2 30 29 H 0.97000 * 120.00410 * 5.47022 * 12 10 9 31 30 H 1.07996 * 120.21746 * 0.02562 * 14 13 12 32 31 H 1.07999 * 119.99245 * 359.96949 * 16 15 14 33 32 H 1.08004 * 119.57191 * 180.02562 * 17 16 15 34 33 H 0.96703 * 113.99468 * 179.97438 * 20 19 18 35 34 H 0.96701 * 113.99880 * 180.02562 * 21 19 18 36 35 H 1.08003 * 120.24666 * 179.97438 * 22 18 17 37 36 H 1.07999 * 120.05152 * 359.95626 * 24 23 22 38 37 H 1.08001 * 119.55947 * 180.27444 * 25 24 23 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 7 2.2841 1.1345 0.0000 4 6 3.5365 0.7596 -0.0060 5 6 3.5777 -0.6466 -0.0042 6 6 4.7886 -1.4875 -0.0098 7 8 5.8949 -0.9662 -0.0160 8 8 4.6867 -2.7062 -0.0079 9 6 2.2565 -1.0957 0.0034 10 6 1.8081 -2.5012 0.0082 11 8 2.6124 -3.3964 -0.1640 12 7 0.5068 -2.7927 0.2035 13 6 0.0999 -4.1221 0.3222 14 6 -1.1340 -4.5036 -0.1608 15 6 -1.5415 -5.8403 -0.0401 16 6 -2.7946 -6.2622 -0.5233 17 6 -3.1686 -7.5607 -0.3964 18 6 -2.3192 -8.4986 0.2134 19 8 -1.9241 -10.9473 0.9606 20 8 -4.0478 -10.3936 -0.1497 21 6 -1.0801 -8.1156 0.6978 22 6 -0.6746 -6.7793 0.5769 23 6 0.5788 -6.3561 1.0581 24 6 0.9519 -5.0566 0.9246 25 1 -0.3632 -0.1628 1.0147 26 1 -0.3634 0.9600 -0.3664 27 1 -0.3633 -0.7975 -0.6483 28 1 4.3933 1.4170 -0.0109 29 1 -0.1469 -2.0784 0.2616 30 1 -1.7824 -3.7779 -0.6291 31 1 -3.4582 -5.5525 -0.9947 32 1 -4.1314 -7.8770 -0.7699 33 1 -2.2928 -11.8406 0.9963 34 1 -4.2419 -11.3324 -0.0227 35 1 -0.4312 -8.8409 1.1662 36 1 1.2443 -7.0640 1.5295 37 1 1.9166 -4.7388 1.2917 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850683.mol2 38 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 21:46:35 Heat of formation + Delta-G solvation = 104.112893 kcal Electronic energy + Delta-G solvation = -28347.386145 eV Core-core repulsion = 23907.423629 eV Total energy + Delta-G solvation = -4439.962516 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.108 amu Computer time = 3.86 seconds Orbital eigenvalues (eV) -41.44194 -40.81958 -39.37003 -36.93638 -36.54145 -34.80138 -33.40824 -32.75481 -32.04184 -32.00831 -31.47769 -30.59839 -29.98370 -28.78310 -26.89042 -24.32155 -24.06368 -22.75258 -22.13512 -21.29758 -20.36723 -18.63064 -18.28212 -17.36992 -17.04109 -16.65294 -15.83133 -15.65648 -15.21815 -15.15883 -14.75561 -14.55614 -14.34706 -14.26275 -14.11774 -13.92275 -13.85039 -13.58534 -13.24928 -13.10498 -13.01053 -12.81696 -12.43825 -12.28947 -12.22866 -12.14919 -11.58342 -10.91686 -10.63756 -10.34534 -10.15660 -10.10729 -9.74566 -9.10461 -8.99524 -8.93817 -8.30944 -7.91982 -7.46924 -7.36721 -7.18149 -5.34966 -2.06110 -0.32088 0.13748 1.23305 1.49476 2.14615 2.52381 2.77854 2.95594 3.31006 3.58744 3.72215 3.86544 4.04825 4.12746 4.37603 4.40336 4.47705 4.70192 4.77629 4.87200 4.99517 5.05386 5.10594 5.14143 5.27884 5.38738 5.43882 5.56141 5.69407 5.81467 5.87542 5.96807 6.08485 6.15743 6.20727 6.52276 6.58022 6.98324 7.14779 7.27940 7.43668 7.61573 7.93014 8.24656 10.56587 11.02038 Molecular weight = 327.11amu Principal moments of inertia in cm(-1) A = 0.022615 B = 0.002852 C = 0.002567 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1237.826758 B = 9815.415171 C =10904.383744 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 -0.372 5.372 3 N -0.288 5.288 4 C 0.070 3.930 5 C -0.185 4.185 6 C 0.535 3.465 7 O -0.693 6.693 8 O -0.647 6.647 9 C 0.028 3.972 10 C 0.564 3.436 11 O -0.402 6.402 12 N -0.693 5.693 13 C 0.204 3.796 14 C -0.157 4.157 15 C -0.027 4.027 16 C -0.059 4.059 17 C -0.112 4.112 18 C 0.315 3.685 19 O -0.681 6.681 20 O -0.686 6.686 21 C -0.075 4.075 22 C -0.041 4.041 23 C -0.071 4.071 24 C -0.097 4.097 25 H 0.077 0.923 26 H 0.101 0.899 27 H 0.079 0.921 28 H 0.194 0.806 29 H 0.405 0.595 30 H 0.142 0.858 31 H 0.169 0.831 32 H 0.170 0.830 33 H 0.331 0.669 34 H 0.329 0.671 35 H 0.177 0.823 36 H 0.148 0.852 37 H 0.157 0.843 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.658 -1.022 0.923 20.704 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 -0.053 4.053 2 N -0.161 5.161 3 N -0.112 5.112 4 C -0.114 4.114 5 C -0.199 4.199 6 C 0.368 3.632 7 O -0.610 6.610 8 O -0.559 6.559 9 C -0.099 4.099 10 C 0.348 3.652 11 O -0.264 6.264 12 N -0.345 5.345 13 C 0.107 3.893 14 C -0.178 4.178 15 C -0.027 4.027 16 C -0.077 4.077 17 C -0.130 4.130 18 C 0.306 3.694 19 O -0.510 6.510 20 O -0.515 6.515 21 C -0.093 4.093 22 C -0.041 4.041 23 C -0.089 4.089 24 C -0.116 4.116 25 H 0.095 0.905 26 H 0.120 0.880 27 H 0.098 0.902 28 H 0.211 0.789 29 H 0.246 0.754 30 H 0.160 0.840 31 H 0.186 0.814 32 H 0.188 0.812 33 H 0.165 0.835 34 H 0.164 0.836 35 H 0.194 0.806 36 H 0.166 0.834 37 H 0.175 0.825 Dipole moment (debyes) X Y Z Total from point charges -20.066 0.499 0.667 20.083 hybrid contribution -0.936 -2.174 0.213 2.377 sum -21.002 -1.675 0.880 21.087 Atomic orbital electron populations 1.21958 0.75784 1.04942 1.02651 1.48423 1.05696 1.03587 1.58420 1.77050 1.02745 1.06949 1.24482 1.24106 0.94007 0.95424 0.97911 1.24085 0.96393 0.95141 1.04316 1.16119 0.83645 0.85796 0.77688 1.90735 1.27989 1.78927 1.63327 1.90867 1.89326 1.15954 1.59794 1.21147 0.92105 0.86688 1.10004 1.17444 0.81051 0.87996 0.78717 1.91162 1.50270 1.45233 1.39687 1.44344 1.10148 1.06158 1.73870 1.17891 0.93350 0.84925 0.93112 1.20755 0.97794 0.94754 1.04526 1.18001 0.93723 0.93620 0.97390 1.20938 0.95678 0.91545 0.99538 1.21032 1.03064 0.88330 1.00565 1.28243 0.91271 0.44821 1.05090 1.93503 1.43899 1.27361 1.86275 1.93504 1.46191 1.25702 1.86129 1.21759 0.93814 0.94821 0.98875 1.17631 0.96095 0.87902 1.02517 1.20948 0.93491 0.96312 0.98169 1.21301 1.01104 0.92484 0.96740 0.90485 0.88008 0.90237 0.78883 0.75377 0.83999 0.81407 0.81240 0.83467 0.83615 0.80595 0.83437 0.82506 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 0.80 9.75 59.84 0.58 1.38 16 2 N -0.37 -6.14 4.01 -63.80 -0.26 -6.39 16 3 N -0.29 -5.40 12.50 30.78 0.38 -5.01 16 4 C 0.07 1.50 11.79 -17.10 -0.20 1.30 16 5 C -0.18 -4.71 6.15 -104.75 -0.64 -5.36 16 6 C 0.53 17.30 8.05 34.47 0.28 17.58 16 7 O -0.69 -24.22 17.82 -20.55 -0.37 -24.59 16 8 O -0.65 -22.29 14.17 -28.42 -0.40 -22.70 16 9 C 0.03 0.58 6.96 -82.12 -0.57 0.01 16 10 C 0.56 10.71 7.49 -12.47 -0.09 10.61 16 11 O -0.40 -9.56 10.95 -19.50 -0.21 -9.78 16 12 N -0.69 -8.56 5.14 -10.84 -0.06 -8.61 16 13 C 0.20 2.28 6.26 -83.79 -0.52 1.76 16 14 C -0.16 -1.20 9.69 -38.95 -0.38 -1.58 16 15 C -0.03 -0.20 5.74 -106.77 -0.61 -0.82 16 16 C -0.06 -0.32 9.73 -39.52 -0.38 -0.71 16 17 C -0.11 -0.86 9.65 -39.64 -0.38 -1.24 16 18 C 0.32 3.44 9.78 -38.67 -0.38 3.07 16 19 O -0.68 -11.75 17.19 -57.73 -0.99 -12.75 16 20 O -0.69 -11.54 17.20 -57.73 -0.99 -12.53 16 21 C -0.08 -0.71 9.49 -38.78 -0.37 -1.08 16 22 C -0.04 -0.36 5.74 -106.81 -0.61 -0.98 16 23 C -0.07 -0.70 9.74 -39.48 -0.38 -1.09 16 24 C -0.10 -1.21 8.54 -39.75 -0.34 -1.55 16 25 H 0.08 0.51 7.99 -51.93 -0.41 0.10 16 26 H 0.10 0.75 8.14 -51.93 -0.42 0.33 16 27 H 0.08 0.53 6.31 -51.92 -0.33 0.20 16 28 H 0.19 3.79 8.06 -52.49 -0.42 3.36 16 29 H 0.40 3.49 4.62 -40.82 -0.19 3.31 16 30 H 0.14 0.61 8.06 -52.49 -0.42 0.19 16 31 H 0.17 0.30 8.06 -52.49 -0.42 -0.12 16 32 H 0.17 1.21 7.73 -52.48 -0.41 0.80 16 33 H 0.33 4.76 8.90 45.56 0.41 5.16 16 34 H 0.33 4.64 8.90 45.56 0.41 5.05 16 35 H 0.18 1.63 7.73 -52.48 -0.41 1.22 16 36 H 0.15 1.18 8.06 -52.49 -0.42 0.76 16 37 H 0.16 2.45 6.37 -52.49 -0.33 2.12 16 LS Contribution 332.46 15.07 5.01 5.01 Total: -1.00 -47.28 332.46 -6.28 -53.56 By element: Atomic # 1 Polarization: 25.85 SS G_CDS: -3.38 Total: 22.47 kcal Atomic # 6 Polarization: 26.33 SS G_CDS: -5.02 Total: 21.31 kcal Atomic # 7 Polarization: -20.09 SS G_CDS: 0.07 Total: -20.02 kcal Atomic # 8 Polarization: -79.37 SS G_CDS: -2.97 Total: -82.34 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -47.28 -6.28 -53.56 kcal The number of atoms in the molecule is 37 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. REAL300009850683.mol2 38 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 157.672 kcal (2) G-P(sol) polarization free energy of solvation -47.279 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 110.393 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.280 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.559 kcal (6) G-S(sol) free energy of system = (1) + (5) 104.113 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.86 seconds