Wall clock time and date at job start Thu Jan 16 2020 23:44:32 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 O 1.42900 * 1 3 3 C 1.36015 * 117.00356 * 2 1 4 4 C 1.37917 * 120.00006 * 359.97438 * 3 2 1 5 5 C 1.40027 * 119.85297 * 180.02562 * 4 3 2 6 6 C 1.47138 * 120.06711 * 179.97438 * 5 4 3 7 7 O 1.22354 * 119.99810 * 0.02562 * 6 5 4 8 8 O 1.22356 * 120.00289 * 180.02562 * 6 5 4 9 9 C 1.39902 * 119.86740 * 359.75685 * 5 4 3 10 10 C 1.37657 * 120.00354 * 0.52010 * 9 5 4 11 11 C 1.39082 * 120.14499 * 359.45253 * 10 9 5 12 12 N 1.39141 * 119.93311 * 180.28093 * 11 10 9 13 13 C 1.46501 * 120.00078 * 359.97438 * 12 11 10 14 14 C 1.50695 * 109.47134 * 180.02562 * 13 12 11 15 15 C 1.38357 * 119.93801 * 269.72479 * 14 13 12 16 16 C 1.38391 * 120.24460 * 179.76859 * 15 14 13 17 17 C 1.37960 * 120.11998 * 0.50733 * 16 15 14 18 18 C 1.39412 * 119.87770 * 359.74636 * 17 16 15 19 Xx 1.56994 * 120.12083 * 179.97438 * 18 17 16 20 19 O 1.42002 * 120.00256 * 180.02562 * 19 18 17 21 20 O 1.42010 * 120.00189 * 0.02600 * 19 18 17 22 21 C 1.37999 * 119.94431 * 90.00310 * 14 13 12 23 22 H 1.09008 * 109.46784 * 59.99906 * 1 2 3 24 23 H 1.08992 * 109.47427 * 179.97438 * 1 2 3 25 24 H 1.09001 * 109.47418 * 300.00363 * 1 2 3 26 25 H 1.07999 * 120.07292 * 359.97438 * 4 3 2 27 26 H 1.08000 * 119.99508 * 180.27215 * 9 5 4 28 27 H 1.08002 * 119.93071 * 179.73423 * 10 9 5 29 28 H 0.97001 * 120.00314 * 180.02562 * 12 11 10 30 29 H 1.08996 * 109.47113 * 300.00203 * 13 12 11 31 30 H 1.09004 * 109.47140 * 60.00650 * 13 12 11 32 31 H 1.07996 * 119.87417 * 359.97438 * 15 14 13 33 32 H 1.07997 * 119.94087 * 180.23414 * 16 15 14 34 33 H 1.07994 * 120.05701 * 179.77258 * 17 16 15 35 34 H 0.96698 * 114.00434 * 180.02562 * 20 19 18 36 35 H 0.96696 * 113.99860 * 179.97438 * 21 19 18 37 36 H 1.08003 * 120.05705 * 359.95068 * 22 14 13 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 8 1.4290 0.0000 0.0000 3 6 2.0466 1.2119 0.0000 4 6 1.2955 2.3686 -0.0005 5 6 1.9345 3.6146 -0.0011 6 6 1.1378 4.8516 -0.0022 7 8 -0.0843 4.7922 -0.0022 8 8 1.6974 5.9397 -0.0032 9 6 3.3319 3.6809 0.0041 10 6 4.0760 2.5228 -0.0012 11 6 3.4418 1.2850 -0.0001 12 7 4.1982 0.1172 0.0005 13 6 5.6613 0.1922 -0.0005 14 6 6.2357 -1.2010 -0.0002 15 6 6.5050 -1.8366 1.1988 16 6 7.0281 -3.1178 1.2066 17 6 7.2936 -3.7644 0.0171 18 6 7.0290 -3.1267 -1.1941 19 8 7.0596 -3.2049 -3.7832 20 8 7.8712 -5.1696 -2.5461 21 6 6.4975 -1.8384 -1.1959 22 1 -0.3633 0.5139 -0.8901 23 1 -0.3634 -1.0276 -0.0005 24 1 -0.3634 0.5139 0.8899 25 1 0.2169 2.3135 -0.0014 26 1 3.8269 4.6408 0.0081 27 1 5.1548 2.5754 -0.0015 28 1 3.7569 -0.7466 0.0009 29 1 5.9973 0.7231 -0.8912 30 1 5.9985 0.7247 0.8888 31 1 6.3033 -1.3322 2.1322 32 1 7.2329 -3.6107 2.1454 33 1 7.7051 -4.7628 0.0243 34 1 7.2766 -3.7330 -4.5636 35 1 8.0216 -5.5363 -3.4282 36 1 6.2903 -1.3400 -2.1313 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018290278.mol2 37 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 23:44:32 Heat of formation + Delta-G solvation = 5.925584 kcal Electronic energy + Delta-G solvation = -23522.426476 eV Core-core repulsion = 19593.736482 eV Total energy + Delta-G solvation = -3928.689994 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 3.23 seconds Orbital eigenvalues (eV) -40.50045 -39.64620 -37.39035 -36.80914 -35.05037 -32.46018 -32.23438 -32.22545 -31.61758 -31.52752 -29.53171 -28.86170 -26.81345 -26.05836 -23.31505 -22.32176 -22.05445 -20.86763 -18.84930 -17.66355 -17.21978 -16.40344 -16.38524 -15.89471 -15.34947 -15.27609 -14.74932 -14.70089 -14.30947 -14.20903 -14.04242 -13.87510 -13.65766 -13.39794 -13.23295 -13.10975 -12.99605 -12.25897 -12.09218 -11.94700 -11.91773 -11.00637 -10.60816 -10.57945 -10.38516 -10.25421 -10.13155 -10.01046 -9.57787 -9.10848 -7.93618 -7.64092 -7.50632 -7.25200 -6.72749 -5.46678 -2.24344 0.02103 0.12257 2.01089 2.13307 2.47403 3.45345 3.57277 3.68601 3.80713 3.97975 4.11611 4.15826 4.34930 4.52549 4.87117 4.98447 5.19047 5.24838 5.32261 5.34743 5.48153 5.50760 5.52035 5.60728 5.70903 5.80361 5.94099 6.07308 6.14152 6.32997 6.42745 6.77857 7.14308 7.27456 7.30887 7.43394 7.49074 7.55305 7.77689 8.05081 10.49843 10.92355 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.021797 B = 0.003413 C = 0.003334 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1284.246829 B = 8202.681970 C = 8395.799550 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.033 3.967 2 O -0.331 6.331 3 C 0.036 3.964 4 C -0.124 4.124 5 C -0.146 4.146 6 C 0.522 3.478 7 O -0.693 6.693 8 O -0.690 6.690 9 C -0.072 4.072 10 C -0.181 4.181 11 C 0.180 3.820 12 N -0.747 5.747 13 C 0.171 3.829 14 C -0.054 4.054 15 C -0.090 4.090 16 C -0.076 4.076 17 C -0.105 4.105 18 C 0.320 3.680 19 O -0.663 6.663 20 O -0.683 6.683 21 C -0.093 4.093 22 H 0.054 0.946 23 H 0.091 0.909 24 H 0.054 0.946 25 H 0.133 0.867 26 H 0.128 0.872 27 H 0.121 0.879 28 H 0.403 0.597 29 H 0.077 0.923 30 H 0.083 0.917 31 H 0.160 0.840 32 H 0.169 0.831 33 H 0.172 0.828 34 H 0.334 0.666 35 H 0.332 0.668 36 H 0.175 0.825 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.667 -20.125 5.240 24.885 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 -0.062 4.062 2 O -0.246 6.246 3 C -0.011 4.011 4 C -0.143 4.143 5 C -0.150 4.150 6 C 0.358 3.642 7 O -0.610 6.610 8 O -0.606 6.606 9 C -0.091 4.091 10 C -0.204 4.204 11 C 0.080 3.920 12 N -0.382 5.382 13 C 0.047 3.953 14 C -0.055 4.055 15 C -0.108 4.108 16 C -0.093 4.093 17 C -0.123 4.123 18 C 0.310 3.690 19 O -0.493 6.493 20 O -0.512 6.512 21 C -0.111 4.111 22 H 0.072 0.928 23 H 0.109 0.891 24 H 0.072 0.928 25 H 0.151 0.849 26 H 0.146 0.854 27 H 0.138 0.862 28 H 0.238 0.762 29 H 0.095 0.905 30 H 0.101 0.899 31 H 0.178 0.822 32 H 0.186 0.814 33 H 0.190 0.810 34 H 0.169 0.831 35 H 0.166 0.834 36 H 0.192 0.808 Dipole moment (debyes) X Y Z Total from point charges 13.412 -19.177 6.522 24.294 hybrid contribution 0.235 -1.637 -2.118 2.687 sum 13.646 -20.815 4.405 25.276 Atomic orbital electron populations 1.22911 0.78816 1.02672 1.01813 1.85830 1.21001 1.27109 1.90667 1.18330 0.90031 0.84652 1.08084 1.21371 1.00287 0.90913 1.01759 1.22419 0.94942 0.98077 0.99562 1.16599 0.85827 0.84953 0.76798 1.90707 1.17501 1.90534 1.62218 1.90717 1.76878 1.30969 1.62067 1.21155 0.93620 0.97507 0.96810 1.20375 0.98882 0.90329 1.10777 1.16943 0.86788 0.86795 1.01476 1.43998 1.02576 1.06312 1.85325 1.20192 0.81983 0.89664 1.03498 1.20014 0.99554 0.97111 0.88784 1.21759 0.95387 0.94534 0.99129 1.21306 0.98627 0.94397 0.94979 1.21760 1.00733 1.04189 0.85616 1.28564 1.02038 0.83912 0.54467 1.93503 1.89662 1.39415 1.26683 1.93490 1.90252 1.43014 1.24474 1.21665 0.97522 0.90965 1.00976 0.92782 0.89091 0.92783 0.84921 0.85392 0.86153 0.76201 0.90480 0.89870 0.82198 0.81364 0.81036 0.83087 0.83366 0.80778 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 0.03 0.46 9.81 101.05 0.99 1.45 16 2 O -0.33 -5.42 9.72 -19.79 -0.19 -5.61 16 3 C 0.04 0.68 6.70 -39.15 -0.26 0.42 16 4 C -0.12 -2.86 8.58 -39.03 -0.33 -3.19 16 5 C -0.15 -3.88 5.87 -104.99 -0.62 -4.50 16 6 C 0.52 17.52 7.99 34.34 0.27 17.79 16 7 O -0.69 -24.93 17.23 -20.59 -0.35 -25.28 16 8 O -0.69 -24.79 17.23 -20.59 -0.35 -25.15 16 9 C -0.07 -1.61 9.58 -39.17 -0.38 -1.99 16 10 C -0.18 -3.14 9.28 -39.48 -0.37 -3.51 16 11 C 0.18 2.98 6.67 -83.68 -0.56 2.42 16 12 N -0.75 -8.82 5.69 -59.69 -0.34 -9.16 16 13 C 0.17 1.37 5.02 -5.20 -0.03 1.34 16 14 C -0.05 -0.33 5.24 -104.67 -0.55 -0.88 16 15 C -0.09 -0.34 9.70 -39.48 -0.38 -0.72 16 16 C -0.08 -0.23 10.03 -39.63 -0.40 -0.62 16 17 C -0.11 -0.63 9.75 -39.25 -0.38 -1.02 16 18 C 0.32 3.09 9.80 -38.73 -0.38 2.71 16 19 O -0.66 -11.09 17.25 -57.73 -1.00 -12.09 16 20 O -0.68 -10.90 17.25 -57.73 -1.00 -11.90 16 21 C -0.09 -0.76 9.40 -39.25 -0.37 -1.13 16 22 H 0.05 0.78 7.66 -51.92 -0.40 0.38 16 23 H 0.09 0.94 8.14 -51.93 -0.42 0.52 16 24 H 0.05 0.76 7.66 -51.93 -0.40 0.36 16 25 H 0.13 3.10 5.86 -52.49 -0.31 2.80 16 26 H 0.13 2.90 7.63 -52.49 -0.40 2.50 16 27 H 0.12 1.62 6.69 -52.49 -0.35 1.27 16 28 H 0.40 4.58 7.80 -40.82 -0.32 4.27 16 29 H 0.08 0.63 7.87 -51.93 -0.41 0.22 16 30 H 0.08 0.56 7.87 -51.93 -0.41 0.15 16 31 H 0.16 0.31 8.06 -52.49 -0.42 -0.11 16 32 H 0.17 -0.04 8.06 -52.49 -0.42 -0.46 16 33 H 0.17 0.99 7.77 -52.49 -0.41 0.58 16 34 H 0.33 4.61 8.90 45.56 0.41 5.01 16 35 H 0.33 4.42 8.90 45.56 0.41 4.82 16 36 H 0.18 1.63 7.77 -52.48 -0.41 1.22 16 LS Contribution 324.45 15.07 4.89 4.89 Total: -1.00 -45.85 324.45 -6.34 -52.19 By element: Atomic # 1 Polarization: 27.80 SS G_CDS: -4.26 Total: 23.53 kcal Atomic # 6 Polarization: 12.31 SS G_CDS: -3.73 Total: 8.57 kcal Atomic # 7 Polarization: -8.82 SS G_CDS: -0.34 Total: -9.16 kcal Atomic # 8 Polarization: -77.13 SS G_CDS: -2.89 Total: -80.03 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -45.85 -6.34 -52.19 kcal The number of atoms in the molecule is 36 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. REAL300018290278.mol2 37 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 58.117 kcal (2) G-P(sol) polarization free energy of solvation -45.850 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.267 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.341 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.192 kcal (6) G-S(sol) free energy of system = (1) + (5) 5.926 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.23 seconds