Wall clock time and date at job start Fri Jan 17 2020 01:17:12 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= 0 * 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 1.22293 * 1 3 3 O 1.22290 * 119.99873 * 2 1 4 4 C 1.47545 * 120.00243 * 180.02562 * 2 1 3 5 5 C 1.39698 * 120.15658 * 55.15301 * 4 2 1 6 6 C 1.37940 * 119.83643 * 180.02562 * 5 4 2 7 7 C 1.38359 * 120.16155 * 0.02562 * 6 5 4 8 8 C 1.38413 * 120.31800 * 0.02562 * 7 6 5 9 9 C 1.37898 * 120.16012 * 359.97438 * 8 7 6 10 10 C 1.50700 * 120.08104 * 179.72629 * 9 8 7 11 11 H 1.08994 * 112.84986 * 186.28369 * 10 9 8 12 12 C 1.53786 * 113.60948 * 317.47755 * 10 9 8 13 13 C 1.53965 * 87.01523 * 139.95369 * 12 10 9 14 14 H 1.08999 * 113.66491 * 220.06560 * 13 12 10 15 15 N 1.46893 * 113.53771 * 89.18696 * 13 12 10 16 16 H 1.00904 * 109.47317 * 207.50165 * 15 13 12 17 17 H 1.00901 * 109.47425 * 327.50390 * 15 13 12 18 18 C 1.46904 * 109.47296 * 87.50387 * 15 13 12 19 19 C 1.50694 * 109.47294 * 180.02562 * 18 15 13 20 20 C 1.38373 * 119.87554 * 269.72145 * 19 18 15 21 21 C 1.37981 * 120.12114 * 179.76384 * 20 19 18 22 22 C 1.39386 * 119.87618 * 0.53153 * 21 20 19 23 Xx 1.56999 * 120.12032 * 179.74100 * 22 21 20 24 23 O 1.42008 * 120.00043 * 179.97438 * 23 22 21 25 24 O 1.41996 * 120.00387 * 359.97438 * 23 22 21 26 25 C 1.39390 * 119.75749 * 359.72698 * 22 21 20 27 26 C 1.37976 * 119.87833 * 359.97438 * 26 22 21 28 27 C 1.53778 * 113.61443 * 55.08481 * 10 9 8 29 28 H 1.07999 * 120.08109 * 0.02562 * 5 4 2 30 29 H 1.08000 * 119.91986 * 179.97438 * 6 5 4 31 30 H 1.07998 * 119.84127 * 180.02562 * 7 6 5 32 31 H 1.07995 * 119.91798 * 179.97438 * 8 7 6 33 32 H 1.09000 * 113.61343 * 254.52679 * 12 10 9 34 33 H 1.08996 * 113.61671 * 25.43606 * 12 10 9 35 34 H 1.09000 * 109.46697 * 299.99978 * 18 15 13 36 35 H 1.09001 * 109.46819 * 59.99821 * 18 15 13 37 36 H 1.08000 * 119.93743 * 0.02637 * 20 19 18 38 37 H 1.08002 * 120.06037 * 180.24234 * 21 20 19 39 38 H 0.96696 * 113.99980 * 180.02562 * 24 23 22 40 39 H 0.96693 * 114.00425 * 179.97438 * 25 23 22 41 40 H 1.08003 * 120.05952 * 180.02562 * 26 22 21 42 41 H 1.07994 * 119.93857 * 180.02562 * 27 26 22 43 42 H 1.09009 * 113.61541 * 334.56558 * 28 10 9 44 43 H 1.08998 * 113.61523 * 105.38660 * 28 10 9 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9607 -1.2777 -0.0006 5 6 1.7139 -2.2302 -0.9923 6 6 2.4071 -3.4227 -0.9862 7 6 3.3445 -3.6770 -0.0008 8 6 3.5934 -2.7384 0.9856 9 6 2.9080 -1.5418 0.9921 10 6 3.1760 -0.5237 2.0704 11 1 2.4966 0.3274 2.0272 12 6 3.3092 -1.1350 3.4753 13 6 4.4595 -0.1393 3.7117 14 1 5.3018 -0.5653 4.2568 15 7 4.0165 1.1494 4.2601 16 1 4.6625 1.8731 3.9823 17 1 3.0963 1.3665 3.9077 18 6 3.9728 1.0686 5.7263 19 6 3.5177 2.3904 6.2889 20 6 4.4503 3.3623 6.6060 21 6 4.0389 4.5763 7.1168 22 6 2.6819 4.8185 7.3237 23 8 0.8247 6.4398 8.1196 24 8 3.1622 7.1966 8.2318 25 6 1.7473 3.8339 7.0076 26 6 2.1694 2.6259 6.4915 27 6 4.6566 -0.1247 2.1867 28 1 0.9822 -2.0333 -1.7619 29 1 2.2171 -4.1602 -1.7520 30 1 3.8845 -4.6122 -0.0012 31 1 4.3261 -2.9437 1.7519 32 1 2.4416 -0.9602 4.1115 33 1 3.6282 -2.1772 3.4695 34 1 3.2750 0.2869 6.0264 35 1 4.9669 0.8341 6.1070 36 1 5.5017 3.1719 6.4493 37 1 4.7673 5.3356 7.3603 38 1 0.6304 7.3145 8.4832 39 1 2.7758 8.0091 8.5862 40 1 0.6946 4.0166 7.1655 41 1 1.4460 1.8625 6.2458 42 1 5.3447 -0.8904 1.8280 43 1 4.8755 0.8637 1.7828 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=0 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 REAL300018605231.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:17:12 Heat of formation + Delta-G solvation = 153.237437 kcal Electronic energy + Delta-G solvation = -27065.216744 eV Core-core repulsion = 23008.639746 eV Total energy + Delta-G solvation = -4056.576999 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.158 amu Computer time = 1.03 seconds Orbital eigenvalues (eV) -43.72970 -41.66777 -40.06457 -38.09947 -37.52044 -33.89699 -33.64542 -33.47167 -33.32128 -32.79346 -31.57360 -31.24163 -28.56358 -27.54903 -26.77954 -25.20557 -23.91796 -23.80970 -23.11973 -21.24977 -20.83631 -19.82779 -19.45240 -18.52930 -17.70287 -17.61752 -17.30582 -17.13827 -16.61290 -16.18221 -15.98216 -15.89692 -15.38240 -15.27334 -15.22322 -15.00905 -14.93852 -14.75994 -14.63987 -14.42462 -14.22505 -14.21422 -13.56157 -13.53824 -13.06543 -12.95181 -12.45911 -12.26966 -11.97722 -11.69057 -11.54654 -11.47404 -11.45188 -11.41819 -10.24584 -9.36949 -9.19732 -8.86325 -8.80715 -8.50115 -6.56550 -3.46198 -1.64935 -1.18956 -0.28563 0.73887 0.88476 1.08044 1.33416 1.51194 1.69119 2.00912 2.10946 2.29994 2.47990 2.52754 2.55836 2.64992 2.81250 2.85385 2.97953 3.01769 3.37846 3.51178 3.54927 3.56508 3.64364 3.79317 3.86566 3.93320 3.99698 4.10774 4.12315 4.17945 4.23260 4.32921 4.40256 4.49622 4.71556 4.91092 5.00460 5.19217 5.53825 5.60230 5.86452 6.01920 6.18407 6.27707 6.37308 6.52237 9.16064 9.58567 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.522 3.478 3 O -0.689 6.689 4 C -0.105 4.105 5 C -0.096 4.096 6 C -0.120 4.120 7 C -0.134 4.134 8 C -0.127 4.127 9 C -0.076 4.076 10 C -0.072 4.072 11 H 0.121 0.879 12 C -0.138 4.138 13 C -0.018 4.018 14 H 0.152 0.848 15 N -0.495 5.495 16 H 0.430 0.570 17 H 0.434 0.566 18 C 0.050 3.950 19 C -0.159 4.159 20 C -0.052 4.052 21 C -0.107 4.107 22 C 0.326 3.674 23 O -0.635 6.635 24 O -0.645 6.645 25 C -0.105 4.105 26 C -0.048 4.048 27 C -0.128 4.128 28 H 0.122 0.878 29 H 0.119 0.881 30 H 0.117 0.883 31 H 0.113 0.887 32 H 0.089 0.911 33 H 0.124 0.876 34 H 0.146 0.854 35 H 0.146 0.854 36 H 0.170 0.830 37 H 0.179 0.821 38 H 0.345 0.655 39 H 0.344 0.656 40 H 0.181 0.819 41 H 0.172 0.828 42 H 0.122 0.878 43 H 0.096 0.904 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.119 -3.381 17.780 24.236 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 -0.589 6.589 2 C 0.357 3.643 3 O -0.606 6.606 4 C -0.108 4.108 5 C -0.114 4.114 6 C -0.138 4.138 7 C -0.152 4.152 8 C -0.145 4.145 9 C -0.076 4.076 10 C -0.090 4.090 11 H 0.139 0.861 12 C -0.176 4.176 13 C -0.121 4.121 14 H 0.169 0.831 15 N 0.012 4.988 16 H 0.263 0.737 17 H 0.268 0.732 18 C -0.072 4.072 19 C -0.159 4.159 20 C -0.070 4.070 21 C -0.125 4.125 22 C 0.313 3.687 23 O -0.464 6.464 24 O -0.474 6.474 25 C -0.122 4.122 26 C -0.067 4.067 27 C -0.165 4.165 28 H 0.140 0.860 29 H 0.137 0.863 30 H 0.135 0.865 31 H 0.130 0.870 32 H 0.108 0.892 33 H 0.142 0.858 34 H 0.164 0.836 35 H 0.164 0.836 36 H 0.187 0.813 37 H 0.196 0.804 38 H 0.182 0.818 39 H 0.180 0.820 40 H 0.198 0.802 41 H 0.190 0.810 42 H 0.140 0.860 43 H 0.114 0.886 Dipole moment (debyes) X Y Z Total from point charges 16.409 -4.565 17.413 24.358 hybrid contribution -0.706 1.928 0.498 2.113 sum 15.703 -2.637 17.910 23.965 Atomic orbital electron populations 1.90836 1.17169 1.90121 1.60800 1.16698 0.86030 0.84594 0.76944 1.90721 1.74018 1.33253 1.62604 1.22660 0.94740 1.00104 0.93252 1.21371 0.98577 0.92736 0.98739 1.21167 0.96684 0.97194 0.98717 1.21027 0.99255 0.99213 0.95687 1.20684 1.00390 0.94093 0.99309 1.19240 0.97451 0.94244 0.96672 1.21779 0.96320 0.99002 0.91887 0.86094 1.23777 0.95319 0.99959 0.98498 1.24634 1.03430 0.83045 1.00960 0.83059 1.44264 1.21587 1.17825 1.15077 0.73737 0.73180 1.22446 1.09858 0.98040 0.76819 1.19922 0.94346 0.95655 1.06002 1.21157 1.00935 0.88732 0.96191 1.21673 0.94089 0.98156 0.98576 1.29038 0.88723 0.58665 0.92276 1.93440 1.28930 1.34757 1.89275 1.93432 1.29576 1.35110 1.89259 1.21726 1.04387 0.88609 0.97496 1.21261 0.95356 0.94334 0.95710 1.23599 0.99652 1.05708 0.87553 0.85989 0.86268 0.86510 0.86954 0.89217 0.85795 0.83569 0.83568 0.81278 0.80363 0.81819 0.81955 0.80204 0.81041 0.85983 0.88591 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.67 -14.52 17.99 -20.54 -0.37 -14.89 16 2 C 0.52 8.83 6.53 34.53 0.23 9.05 16 3 O -0.69 -12.25 16.56 -20.53 -0.34 -12.59 16 4 C -0.11 -1.14 5.73 -105.00 -0.60 -1.74 16 5 C -0.10 -0.94 9.78 -39.15 -0.38 -1.32 16 6 C -0.12 -0.69 10.03 -39.65 -0.40 -1.09 16 7 C -0.13 -0.42 10.04 -39.47 -0.40 -0.82 16 8 C -0.13 -0.16 8.44 -39.64 -0.33 -0.50 16 9 C -0.08 -0.29 5.33 -104.19 -0.56 -0.85 16 10 C -0.07 0.22 3.22 -90.96 -0.29 -0.07 16 11 H 0.12 0.01 5.63 -51.93 -0.29 -0.28 16 12 C -0.14 1.42 7.08 -25.82 -0.18 1.24 16 13 C -0.02 0.29 3.87 -66.81 -0.26 0.03 16 14 H 0.15 -2.87 8.04 -51.93 -0.42 -3.29 16 15 N -0.50 9.65 1.79 -107.03 -0.19 9.46 16 16 H 0.43 -9.37 8.69 -39.29 -0.34 -9.71 16 17 H 0.43 -7.88 7.73 -39.29 -0.30 -8.18 16 18 C 0.05 -1.02 5.46 -4.98 -0.03 -1.05 16 19 C -0.16 2.59 5.36 -104.53 -0.56 2.03 16 20 C -0.05 0.76 9.68 -39.63 -0.38 0.38 16 21 C -0.11 1.00 9.75 -39.25 -0.38 0.61 16 22 C 0.33 -1.74 9.80 -38.73 -0.38 -2.12 16 23 O -0.63 -2.43 17.25 -57.73 -1.00 -3.42 16 24 O -0.64 -2.24 17.25 -57.73 -1.00 -3.24 16 25 C -0.10 0.87 9.75 -39.25 -0.38 0.49 16 26 C -0.05 0.65 9.68 -39.63 -0.38 0.26 16 27 C -0.13 1.15 7.30 -25.92 -0.19 0.96 16 28 H 0.12 1.30 8.06 -52.49 -0.42 0.88 16 29 H 0.12 0.43 8.06 -52.49 -0.42 0.01 16 30 H 0.12 0.06 8.06 -52.49 -0.42 -0.36 16 31 H 0.11 -0.38 6.74 -52.49 -0.35 -0.74 16 32 H 0.09 -1.05 8.14 -51.93 -0.42 -1.47 16 33 H 0.12 -1.19 6.59 -51.93 -0.34 -1.54 16 34 H 0.15 -3.07 8.08 -51.93 -0.42 -3.49 16 35 H 0.15 -3.31 8.05 -51.93 -0.42 -3.73 16 36 H 0.17 -3.09 8.06 -52.49 -0.42 -3.52 16 37 H 0.18 -1.48 7.77 -52.49 -0.41 -1.88 16 38 H 0.35 0.54 8.90 45.56 0.41 0.94 16 39 H 0.34 0.47 8.90 45.56 0.41 0.87 16 40 H 0.18 -1.24 7.77 -52.48 -0.41 -1.65 16 41 H 0.17 -2.70 8.06 -52.49 -0.42 -3.12 16 42 H 0.12 -1.02 7.38 -51.92 -0.38 -1.40 16 43 H 0.10 -0.86 8.14 -51.93 -0.42 -1.28 16 LS Contribution 364.52 15.07 5.49 5.49 Total: 0.00 -47.11 364.52 -9.50 -56.61 By element: Atomic # 1 Polarization: -36.68 SS G_CDS: -6.24 Total: -42.92 kcal Atomic # 6 Polarization: 11.36 SS G_CDS: -5.87 Total: 5.50 kcal Atomic # 7 Polarization: 9.65 SS G_CDS: -0.19 Total: 9.46 kcal Atomic # 8 Polarization: -31.44 SS G_CDS: -2.70 Total: -34.14 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -47.11 -9.50 -56.61 kcal The number of atoms in the molecule is 43 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. REAL300018605231.mol2 44 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 209.849 kcal (2) G-P(sol) polarization free energy of solvation -47.110 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 162.739 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.502 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.611 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.237 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.03 seconds