Wall clock time and date at job start Mon Jan 13 2020 18:29:13 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 1.53004 * 1 3 3 C 1.52997 * 109.47275 * 2 1 4 4 C 1.53003 * 109.46970 * 120.00107 * 2 1 3 5 5 C 1.52998 * 109.46862 * 65.87712 * 4 2 1 6 6 N 1.46500 * 109.47219 * 65.10331 * 5 4 2 7 7 C 1.34776 * 119.99859 * 205.00087 * 6 5 4 8 8 O 1.21279 * 120.00417 * 359.97438 * 7 6 5 9 9 C 1.50707 * 119.99922 * 179.97438 * 7 6 5 10 10 C 1.53000 * 109.46906 * 179.97438 * 9 7 6 11 11 O 1.42652 * 109.50442 * 294.22446 * 10 9 7 12 Xx 1.42028 * 108.83852 * 239.99916 * 11 10 9 13 12 O 1.42000 * 126.48699 * 179.97438 * 12 11 10 14 13 C 1.57017 * 107.03347 * 0.03621 * 12 11 10 15 14 C 1.39054 * 132.97906 * 179.97438 * 14 12 11 16 15 C 1.38113 * 119.71011 * 180.02562 * 15 14 12 17 16 C 1.38346 * 120.05707 * 359.97438 * 16 15 14 18 17 C 1.38413 * 120.38425 * 0.02837 * 17 16 15 19 18 C 1.37930 * 120.07141 * 359.97438 * 18 17 16 20 19 C 1.50701 * 109.46670 * 185.09590 * 5 4 2 21 20 N 1.32104 * 126.54118 * 284.68855 * 20 5 4 22 21 N 1.28932 * 107.64331 * 179.87250 * 21 20 5 23 22 N 1.28791 * 108.89493 * 0.39849 * 22 21 20 24 23 N 1.28936 * 108.88904 * 359.74887 * 23 22 21 25 24 H 1.09003 * 109.46941 * 300.00155 * 1 2 3 26 25 H 1.09001 * 109.47367 * 59.99626 * 1 2 3 27 26 H 1.08993 * 109.47220 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.46666 * 240.00557 * 2 1 3 29 28 H 1.08997 * 109.47403 * 180.29703 * 3 2 1 30 29 H 1.09006 * 109.47478 * 300.29978 * 3 2 1 31 30 H 1.09005 * 109.46896 * 60.29413 * 3 2 1 32 31 H 1.08995 * 109.46788 * 305.87431 * 4 2 1 33 32 H 1.08998 * 109.46706 * 185.87414 * 4 2 1 34 33 H 1.08996 * 109.47377 * 305.09710 * 5 4 2 35 34 H 0.97003 * 120.00216 * 24.98900 * 6 5 4 36 35 H 1.09001 * 109.46612 * 299.99703 * 9 7 6 37 36 H 1.08997 * 109.47056 * 59.99706 * 9 7 6 38 37 H 1.08999 * 109.49574 * 54.29969 * 10 9 7 39 38 H 0.96698 * 114.00346 * 0.06677 * 13 12 11 40 39 H 1.08004 * 120.13942 * 0.04752 * 15 14 12 41 40 H 1.08003 * 119.96729 * 179.97438 * 16 15 14 42 41 H 1.07997 * 119.80657 * 180.02562 * 17 16 15 43 42 H 1.07997 * 119.96442 * 179.97438 * 18 17 16 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 2.0401 1.4425 0.0000 4 6 2.0400 -0.7213 1.2493 5 6 1.6541 -2.2001 1.1775 6 7 2.3516 -2.8329 0.0553 7 6 1.8346 -3.9341 -0.5247 8 8 0.7922 -4.4015 -0.1175 9 6 2.5518 -4.5848 -1.6795 10 6 1.7595 -5.8067 -2.1486 11 8 1.7572 -6.7960 -1.1209 12 8 2.5525 -9.1954 -0.9140 13 6 2.7773 -7.6896 -3.1084 14 6 3.3987 -8.4587 -4.0861 15 6 3.6406 -7.9159 -5.3329 16 6 3.2651 -6.6126 -5.6059 17 6 2.6464 -5.8443 -4.6350 18 6 2.3998 -6.3757 -3.3863 19 6 2.0454 -2.8841 2.4621 20 7 3.2666 -3.2293 2.8291 21 7 3.1834 -3.7852 3.9894 22 7 1.9486 -3.8056 4.3546 23 7 1.2317 -3.2581 3.4333 24 1 -0.3633 0.5139 0.8900 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3633 -1.0276 0.0005 27 1 1.8933 -0.5138 -0.8901 28 1 3.1300 1.4425 -0.0053 29 1 1.6724 1.9579 -0.8873 30 1 1.6810 1.9548 0.8927 31 1 1.5933 -0.2718 2.1361 32 1 3.1249 -0.6311 1.3034 33 1 0.5775 -2.2880 1.0323 34 1 3.1855 -2.4592 -0.2703 35 1 2.6410 -3.8723 -2.4996 36 1 3.5459 -4.8974 -1.3601 37 1 0.7343 -5.5117 -2.3721 38 1 2.2261 -9.1760 -0.0040 39 1 3.6906 -9.4762 -3.8716 40 1 4.1233 -8.5093 -6.0953 41 1 3.4558 -6.1924 -6.5823 42 1 2.3565 -4.8276 -4.8553 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 REAL300019721266.mol2 43 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 18:29:13 Heat of formation + Delta-G solvation = 149.512257 kcal Electronic energy + Delta-G solvation = -28496.490234 eV Core-core repulsion = 24327.536889 eV Total energy + Delta-G solvation = -4168.953345 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 3.88 seconds Orbital eigenvalues (eV) -40.88740 -40.20138 -39.14831 -36.92332 -35.60279 -33.71542 -31.96114 -31.79727 -30.90219 -30.83336 -30.33185 -29.26366 -27.68311 -26.99275 -24.70292 -23.27478 -22.72741 -21.32434 -20.47582 -19.84499 -19.68487 -19.12560 -17.42564 -16.56882 -16.20273 -15.62704 -15.31856 -15.18716 -14.77264 -14.66486 -14.39805 -14.29035 -13.98596 -13.73795 -13.44269 -13.32428 -13.23475 -13.11900 -12.71849 -12.39722 -12.05221 -11.98308 -11.78147 -11.65899 -11.40453 -11.38522 -10.54806 -10.43028 -10.41064 -10.37942 -10.06271 -9.86348 -9.85359 -9.45709 -9.18665 -8.93864 -8.70545 -8.33195 -8.14419 -8.10649 -7.45312 -5.49382 -1.93454 0.33687 0.38950 2.78206 3.20344 3.58450 3.83407 3.97418 4.17733 4.36281 4.39069 4.52841 4.76458 4.80427 4.90567 5.03581 5.06661 5.11459 5.16125 5.17994 5.25305 5.38245 5.42948 5.53883 5.70422 5.73617 5.74107 5.76179 5.81698 5.90285 5.90596 5.95228 6.00566 6.14239 6.25165 6.33973 6.41023 6.43975 6.60867 6.67111 7.03305 7.48186 7.68831 8.11383 8.22185 8.28333 8.81669 8.85414 11.57455 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.012678 B = 0.004019 C = 0.003267 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2208.018357 B = 6965.461216 C = 8569.531407 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.094 4.094 3 C -0.145 4.145 4 C -0.111 4.111 5 C 0.262 3.738 6 N -0.710 5.710 7 C 0.515 3.485 8 O -0.525 6.525 9 C -0.157 4.157 10 C 0.127 3.873 11 O -0.353 6.353 12 O -0.585 6.585 13 C 0.230 3.770 14 C -0.123 4.123 15 C -0.085 4.085 16 C -0.108 4.108 17 C -0.095 4.095 18 C -0.074 4.074 19 C 0.046 3.954 20 N -0.382 5.382 21 N -0.202 5.202 22 N -0.200 5.200 23 N -0.380 5.380 24 H 0.055 0.945 25 H 0.049 0.951 26 H 0.060 0.940 27 H 0.069 0.931 28 H 0.053 0.947 29 H 0.050 0.950 30 H 0.053 0.947 31 H 0.075 0.925 32 H 0.070 0.930 33 H 0.095 0.905 34 H 0.395 0.605 35 H 0.095 0.905 36 H 0.099 0.901 37 H 0.102 0.898 38 H 0.353 0.647 39 H 0.162 0.838 40 H 0.157 0.843 41 H 0.149 0.851 42 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.102 1.881 -28.011 28.245 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 -0.207 4.207 2 C -0.113 4.113 3 C -0.202 4.202 4 C -0.150 4.150 5 C 0.155 3.845 6 N -0.362 5.362 7 C 0.300 3.700 8 O -0.400 6.400 9 C -0.198 4.198 10 C 0.063 3.937 11 O -0.291 6.291 12 O -0.417 6.417 13 C 0.213 3.787 14 C -0.141 4.141 15 C -0.103 4.103 16 C -0.126 4.126 17 C -0.113 4.113 18 C -0.074 4.074 19 C -0.237 4.237 20 N -0.247 5.247 21 N -0.193 5.193 22 N -0.191 5.191 23 N -0.244 5.244 24 H 0.074 0.926 25 H 0.068 0.932 26 H 0.079 0.921 27 H 0.087 0.913 28 H 0.072 0.928 29 H 0.069 0.931 30 H 0.072 0.928 31 H 0.094 0.906 32 H 0.088 0.912 33 H 0.113 0.887 34 H 0.228 0.772 35 H 0.114 0.886 36 H 0.117 0.883 37 H 0.119 0.881 38 H 0.190 0.810 39 H 0.179 0.821 40 H 0.175 0.825 41 H 0.166 0.834 42 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges 2.813 0.897 -27.167 27.327 hybrid contribution 0.055 0.273 0.297 0.407 sum 2.868 1.170 -26.870 27.048 Atomic orbital electron populations 1.21900 0.95318 1.02277 1.01236 1.21120 0.96019 0.95743 0.98426 1.21832 1.00819 0.96186 1.01398 1.21861 1.01700 0.93496 0.97989 1.18606 0.96727 0.89132 0.80061 1.45873 1.26798 1.29313 1.34178 1.20220 0.85693 0.80171 0.83900 1.90751 1.23763 1.61555 1.63955 1.22269 1.01712 0.97692 0.98080 1.20131 0.97676 0.89862 0.86011 1.95050 1.74990 1.28214 1.30833 1.93440 1.85315 1.30683 1.32248 1.31218 0.99194 0.86398 0.61925 1.21639 0.99377 1.03524 0.89565 1.21193 1.00204 0.95831 0.93090 1.21440 0.97106 0.93815 1.00225 1.21118 0.98671 1.01520 0.89971 1.23024 0.98722 0.89128 0.96560 1.25418 0.89396 1.09475 0.99452 1.74503 1.23632 1.17721 1.08854 1.77894 1.15089 1.19625 1.06738 1.77924 0.98385 1.19821 1.23007 1.74603 1.31493 1.16786 1.01549 0.92624 0.93213 0.92114 0.91262 0.92800 0.93062 0.92752 0.90614 0.91181 0.88734 0.77186 0.88637 0.88269 0.88109 0.81012 0.82082 0.82532 0.83368 0.82409 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 55. 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 -0.15 -2.01 8.97 37.16 0.33 -1.68 16 2 C -0.09 -1.26 2.86 -90.62 -0.26 -1.52 16 3 C -0.14 -1.63 9.19 37.16 0.34 -1.28 16 4 C -0.11 -1.97 4.19 -26.73 -0.11 -2.08 16 5 C 0.26 5.79 2.39 -69.08 -0.16 5.62 16 6 N -0.71 -13.43 4.42 -54.93 -0.24 -13.68 16 7 C 0.52 10.28 7.67 -10.98 -0.08 10.20 16 8 O -0.53 -13.21 15.10 -8.06 -0.12 -13.33 16 9 C -0.16 -2.26 5.39 -27.88 -0.15 -2.41 16 10 C 0.13 1.94 3.12 -27.97 -0.09 1.86 16 11 O -0.35 -7.58 13.97 -63.28 -0.88 -8.46 16 12 O -0.58 -11.80 18.54 -56.58 -1.05 -12.85 16 13 C 0.23 2.80 10.27 -38.81 -0.40 2.40 16 14 C -0.12 -0.95 10.09 -39.32 -0.40 -1.35 16 15 C -0.09 -0.36 10.04 -39.59 -0.40 -0.76 16 16 C -0.11 -0.41 10.04 -39.48 -0.40 -0.80 16 17 C -0.09 -0.55 10.04 -39.63 -0.40 -0.95 16 18 C -0.07 -0.77 5.56 -104.35 -0.58 -1.35 16 19 C 0.05 1.34 7.16 -156.72 -1.12 0.22 16 20 N -0.38 -11.94 12.43 32.44 0.40 -11.54 16 21 N -0.20 -6.82 13.47 60.35 0.81 -6.01 16 22 N -0.20 -6.84 13.47 60.35 0.81 -6.03 16 23 N -0.38 -12.45 12.43 32.44 0.40 -12.04 16 24 H 0.05 0.75 8.14 -51.93 -0.42 0.32 16 25 H 0.05 0.56 8.14 -51.93 -0.42 0.13 16 26 H 0.06 0.93 6.49 -51.93 -0.34 0.59 16 27 H 0.07 0.85 7.60 -51.93 -0.39 0.46 16 28 H 0.05 0.57 8.14 -51.93 -0.42 0.15 16 29 H 0.05 0.49 8.14 -51.93 -0.42 0.07 16 30 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 31 H 0.08 1.44 8.14 -51.93 -0.42 1.02 16 32 H 0.07 1.24 8.14 -51.93 -0.42 0.81 16 33 H 0.09 2.21 5.81 -51.93 -0.30 1.91 16 34 H 0.39 6.11 8.60 -40.82 -0.35 5.76 16 35 H 0.10 0.88 8.14 -51.93 -0.42 0.46 16 36 H 0.10 1.46 8.14 -51.93 -0.42 1.04 16 37 H 0.10 1.54 7.93 -51.93 -0.41 1.12 16 38 H 0.35 6.63 9.30 45.56 0.42 7.06 16 39 H 0.16 1.06 8.06 -52.48 -0.42 0.64 16 40 H 0.16 0.15 8.06 -52.48 -0.42 -0.27 16 41 H 0.15 0.10 8.06 -52.49 -0.42 -0.32 16 42 H 0.16 0.50 8.06 -52.49 -0.42 0.08 16 LS Contribution 362.06 15.07 5.46 5.46 Total: -1.00 -45.98 362.06 -5.15 -51.14 By element: Atomic # 1 Polarization: 28.10 SS G_CDS: -6.87 Total: 21.23 kcal Atomic # 6 Polarization: 9.99 SS G_CDS: -3.87 Total: 6.12 kcal Atomic # 7 Polarization: -51.48 SS G_CDS: 2.19 Total: -49.30 kcal Atomic # 8 Polarization: -32.59 SS G_CDS: -2.05 Total: -34.65 kcal Total LS contribution 5.46 Total: 5.46 kcal Total: -45.98 -5.15 -51.14 kcal The number of atoms in the molecule is 42 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. REAL300019721266.mol2 43 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 200.648 kcal (2) G-P(sol) polarization free energy of solvation -45.984 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.664 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.152 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.136 kcal (6) G-S(sol) free energy of system = (1) + (5) 149.512 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.88 seconds