Wall clock time and date at job start Mon Jan 13 2020 21:59:22 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 1.53003 * 1 3 3 C 1.53001 * 109.46713 * 2 1 4 4 C 1.50693 * 109.47263 * 239.99702 * 2 1 3 5 5 O 1.21924 * 119.99905 * 30.00268 * 4 2 1 6 6 O 1.21917 * 120.00200 * 209.99894 * 4 2 1 7 7 C 1.50697 * 109.46897 * 119.99507 * 2 1 3 8 8 C 1.38359 * 119.85237 * 179.97438 * 7 2 1 9 9 C 1.37953 * 120.14914 * 180.02562 * 8 7 2 10 10 C 1.39588 * 119.85281 * 359.97438 * 9 8 7 11 11 C 1.47809 * 120.14683 * 179.97438 * 10 9 8 12 12 O 1.21553 * 120.00040 * 0.02562 * 11 10 9 13 13 N 1.34776 * 119.99734 * 179.97438 * 11 10 9 14 14 C 1.39586 * 120.00018 * 184.54963 * 13 11 10 15 15 C 1.37865 * 119.65417 * 144.77960 * 14 13 11 16 16 C 1.40279 * 119.56733 * 179.97438 * 15 14 13 17 17 C 1.40774 * 120.96383 * 180.02562 * 16 15 14 18 18 C 1.35727 * 119.99343 * 179.97438 * 17 16 15 19 19 C 1.40474 * 120.84132 * 0.02562 * 18 17 16 20 Xx 1.56997 * 119.71752 * 179.97438 * 19 18 17 21 20 O 1.42000 * 119.99927 * 0.02562 * 20 19 18 22 21 O 1.42004 * 120.00005 * 180.02562 * 20 19 18 23 22 C 1.38444 * 120.56131 * 359.73692 * 19 18 17 24 23 C 1.40169 * 119.50227 * 0.51368 * 23 19 18 25 24 C 1.40763 * 120.98777 * 179.76494 * 24 23 19 26 25 C 1.35858 * 119.90704 * 179.71420 * 25 24 23 27 26 C 1.39596 * 119.70600 * 0.25349 * 10 9 8 28 27 C 1.37952 * 119.84884 * 359.50858 * 27 10 9 29 28 H 1.09003 * 109.47037 * 300.00490 * 1 2 3 30 29 H 1.09005 * 109.47363 * 60.00154 * 1 2 3 31 30 H 1.09004 * 109.47047 * 180.02562 * 1 2 3 32 31 H 1.09005 * 109.46465 * 180.02562 * 3 2 1 33 32 H 1.09001 * 109.47312 * 299.99596 * 3 2 1 34 33 H 1.08995 * 109.47431 * 59.99982 * 3 2 1 35 34 H 1.08008 * 119.92700 * 0.02562 * 8 7 2 36 35 H 1.08000 * 120.07399 * 179.97438 * 9 8 7 37 36 H 0.97003 * 120.00199 * 4.55701 * 13 11 10 38 37 H 1.08001 * 120.21549 * 359.96181 * 15 14 13 39 38 H 1.07998 * 120.00401 * 359.96070 * 17 16 15 40 39 H 1.07999 * 119.57550 * 180.02562 * 18 17 16 41 40 H 0.96702 * 113.99777 * 179.97438 * 21 20 19 42 41 H 0.96697 * 113.99832 * 179.97438 * 22 20 19 43 42 H 1.08001 * 120.24214 * 180.02562 * 23 19 18 44 43 H 1.07993 * 120.04734 * 359.72287 * 25 24 23 45 44 H 1.07994 * 119.56110 * 179.97438 * 26 25 24 46 45 H 1.07997 * 120.07361 * 179.73014 * 27 10 9 47 46 H 1.08009 * 119.92652 * 180.22839 * 28 27 10 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 2.0399 1.4425 0.0000 4 6 2.0324 -0.7104 -1.2304 5 8 1.3735 -0.6930 -2.2561 6 8 3.0977 -1.3026 -1.2002 7 6 2.0323 -0.7103 1.2305 8 6 3.3932 -0.8354 1.4462 9 6 3.8598 -1.4849 2.5703 10 6 2.9554 -2.0160 3.4915 11 6 3.4481 -2.7137 4.6978 12 8 4.6432 -2.8255 4.8897 13 7 2.5723 -3.2249 5.5855 14 6 3.0347 -3.7995 6.7706 15 6 2.2984 -3.6620 7.9280 16 6 2.7647 -4.2406 9.1178 17 6 2.0363 -4.1190 10.3163 18 6 2.5055 -4.6872 11.4561 19 6 3.7159 -5.4000 11.4600 20 8 3.4801 -5.9092 13.9890 21 8 5.4574 -6.7676 12.8045 22 6 4.4531 -5.5418 10.2968 23 6 3.9889 -4.9581 9.1099 24 6 4.7158 -5.0785 7.9105 25 6 4.2426 -4.5088 6.7716 26 6 1.5836 -1.8905 3.2654 27 6 1.1305 -1.2343 2.1397 28 1 -0.3633 0.5139 0.8900 29 1 -0.3634 0.5138 -0.8900 30 1 -0.3633 -1.0277 0.0005 31 1 3.1300 1.4425 -0.0005 32 1 1.6766 1.9564 -0.8900 33 1 1.6766 1.9564 0.8899 34 1 4.0920 -0.4237 0.7329 35 1 4.9223 -1.5823 2.7373 36 1 1.6205 -3.1936 5.4009 37 1 1.3689 -3.1122 7.9188 38 1 1.1043 -3.5734 10.3289 39 1 1.9410 -4.5900 12.3717 40 1 3.8788 -6.3406 14.7572 41 1 5.6939 -7.1278 13.6702 42 1 5.3829 -6.0913 10.3056 43 1 5.6483 -5.6230 7.8957 44 1 4.8050 -4.6042 5.8546 45 1 0.8787 -2.3030 3.9720 46 1 0.0694 -1.1332 1.9654 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300009850717.mol2 47 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 21:59:22 Heat of formation + Delta-G solvation = 21.299198 kcal Electronic energy + Delta-G solvation = -32608.387789 eV Core-core repulsion = 27856.384645 eV Total energy + Delta-G solvation = -4752.003144 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 365.149 amu Computer time = 4.68 seconds Orbital eigenvalues (eV) -41.57374 -40.43510 -39.23029 -37.45545 -36.89863 -34.97805 -33.98976 -33.37063 -32.46497 -32.19103 -31.63046 -30.92063 -30.67551 -29.99097 -28.71700 -26.67879 -24.61648 -24.30839 -23.06845 -22.89874 -22.31171 -21.42840 -20.42556 -18.72297 -18.30387 -17.52028 -17.39893 -16.78130 -16.11785 -15.64745 -15.35260 -15.27562 -15.07155 -14.78679 -14.61126 -14.51337 -14.37683 -14.17859 -14.10141 -13.98010 -13.84739 -13.34284 -13.32744 -13.12296 -12.92399 -12.81053 -12.53592 -12.17186 -11.98891 -11.80612 -11.59284 -11.53083 -11.31895 -11.12422 -10.97705 -10.60081 -10.36229 -10.32151 -10.26230 -10.11972 -10.03899 -9.20524 -9.13683 -8.67839 -8.61954 -8.44846 -7.67611 -7.62292 -7.04982 -5.49391 -2.22354 -0.52030 -0.06109 0.93241 1.15703 1.73669 1.93609 2.54045 2.77609 3.19778 3.55736 3.68204 3.86118 3.94302 4.13645 4.21107 4.26690 4.53065 4.58371 4.79443 4.88102 4.89601 4.92111 5.08818 5.14559 5.17427 5.27532 5.36865 5.46838 5.49729 5.62392 5.66298 5.70492 5.77699 5.79902 5.83450 5.92969 6.08882 6.20663 6.21726 6.26880 6.34894 6.42216 6.46351 6.53763 6.62381 6.78215 6.92484 6.95620 7.01323 7.22275 7.29195 7.29739 7.47202 7.76883 10.41792 10.80847 Molecular weight = 365.15amu Principal moments of inertia in cm(-1) A = 0.028342 B = 0.001627 C = 0.001572 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 987.690274 B =17208.469838 C =17804.900452 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.118 4.118 2 C -0.116 4.116 3 C -0.116 4.116 4 C 0.508 3.492 5 O -0.687 6.687 6 O -0.684 6.684 7 C 0.006 3.994 8 C -0.087 4.087 9 C -0.058 4.058 10 C -0.171 4.171 11 C 0.572 3.428 12 O -0.518 6.518 13 N -0.676 5.676 14 C 0.192 3.808 15 C -0.147 4.147 16 C -0.030 4.030 17 C -0.057 4.057 18 C -0.112 4.112 19 C 0.317 3.683 20 O -0.680 6.680 21 O -0.681 6.681 22 C -0.079 4.079 23 C -0.039 4.039 24 C -0.075 4.075 25 C -0.098 4.098 26 C -0.091 4.091 27 C -0.140 4.140 28 H 0.040 0.960 29 H 0.063 0.937 30 H 0.049 0.951 31 H 0.053 0.947 32 H 0.057 0.943 33 H 0.045 0.955 34 H 0.139 0.861 35 H 0.130 0.870 36 H 0.416 0.584 37 H 0.145 0.855 38 H 0.170 0.830 39 H 0.172 0.828 40 H 0.331 0.669 41 H 0.332 0.668 42 H 0.177 0.823 43 H 0.146 0.854 44 H 0.157 0.843 45 H 0.116 0.884 46 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.512 -3.282 22.413 22.923 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 -0.175 4.175 2 C -0.119 4.119 3 C -0.173 4.173 4 C 0.341 3.659 5 O -0.603 6.603 6 O -0.600 6.600 7 C 0.005 3.995 8 C -0.105 4.105 9 C -0.077 4.077 10 C -0.174 4.174 11 C 0.364 3.636 12 O -0.394 6.394 13 N -0.322 5.322 14 C 0.096 3.904 15 C -0.168 4.168 16 C -0.030 4.030 17 C -0.075 4.075 18 C -0.130 4.130 19 C 0.307 3.693 20 O -0.509 6.509 21 O -0.510 6.510 22 C -0.096 4.096 23 C -0.040 4.040 24 C -0.093 4.093 25 C -0.118 4.118 26 C -0.109 4.109 27 C -0.158 4.158 28 H 0.058 0.942 29 H 0.082 0.918 30 H 0.068 0.932 31 H 0.073 0.927 32 H 0.076 0.924 33 H 0.064 0.936 34 H 0.156 0.844 35 H 0.148 0.852 36 H 0.255 0.745 37 H 0.163 0.837 38 H 0.187 0.813 39 H 0.189 0.811 40 H 0.166 0.834 41 H 0.167 0.833 42 H 0.194 0.806 43 H 0.164 0.836 44 H 0.174 0.826 45 H 0.134 0.866 46 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges -3.014 -2.885 20.831 21.245 hybrid contribution 0.109 -0.881 2.206 2.378 sum -2.906 -3.765 23.037 23.523 Atomic orbital electron populations 1.21606 0.94363 1.01073 1.00460 1.21121 0.96457 0.96961 0.97340 1.21541 1.00854 0.94158 1.00773 1.17872 0.84165 0.79168 0.84656 1.90642 1.64590 1.70588 1.34463 1.90633 1.29040 1.52768 1.87532 1.20175 0.93341 0.92862 0.93101 1.21201 0.95996 0.98006 0.95315 1.21206 0.99483 0.94629 0.92387 1.19414 0.94395 1.07111 0.96496 1.18646 0.85536 0.77011 0.82379 1.90745 1.15577 1.57446 1.75659 1.43587 1.11675 1.58756 1.18142 1.17901 0.94400 0.92207 0.85883 1.20868 1.02775 1.03703 0.89443 1.18027 0.93630 0.97100 0.94290 1.20982 1.00206 0.98522 0.87769 1.21068 0.93623 0.97118 1.01164 1.28296 0.91082 0.94323 0.55563 1.93498 1.48515 1.78425 1.30505 1.93491 1.50299 1.79453 1.27776 1.21742 1.02609 0.99546 0.85733 1.17634 0.95453 1.00007 0.90867 1.20951 0.99659 0.98863 0.89857 1.21303 0.95531 0.94569 1.00371 1.21011 0.93491 0.98759 0.97688 1.21146 1.00324 1.00010 0.94343 0.94151 0.91833 0.93226 0.92745 0.92380 0.93644 0.84360 0.85168 0.74538 0.83714 0.81281 0.81119 0.83413 0.83350 0.80616 0.83581 0.82574 0.86611 0.85227 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -0.12 -2.30 6.72 37.16 0.25 -2.05 16 2 C -0.12 -2.62 0.82 -156.82 -0.13 -2.74 16 3 C -0.12 -2.26 8.27 37.16 0.31 -1.95 16 4 C 0.51 15.31 6.80 36.00 0.24 15.56 16 5 O -0.69 -23.06 17.07 -20.23 -0.35 -23.40 16 6 O -0.68 -22.32 15.44 -20.22 -0.31 -22.63 16 7 C 0.01 0.11 4.67 -104.53 -0.49 -0.38 16 8 C -0.09 -1.72 7.91 -39.64 -0.31 -2.03 16 9 C -0.06 -0.98 9.60 -39.18 -0.38 -1.35 16 10 C -0.17 -2.44 5.87 -104.97 -0.62 -3.06 16 11 C 0.57 7.14 7.61 -12.35 -0.09 7.05 16 12 O -0.52 -7.71 13.74 5.32 0.07 -7.63 16 13 N -0.68 -5.70 5.25 -10.75 -0.06 -5.76 16 14 C 0.19 1.50 6.28 -83.78 -0.53 0.97 16 15 C -0.15 -0.78 9.69 -38.95 -0.38 -1.16 16 16 C -0.03 -0.16 5.74 -106.77 -0.61 -0.78 16 17 C -0.06 -0.22 9.73 -39.52 -0.38 -0.60 16 18 C -0.11 -0.68 9.65 -39.64 -0.38 -1.06 16 19 C 0.32 2.90 9.78 -38.66 -0.38 2.53 16 20 O -0.68 -10.47 17.20 -57.73 -0.99 -11.46 16 21 O -0.68 -10.65 17.19 -57.73 -0.99 -11.64 16 22 C -0.08 -0.58 9.49 -38.78 -0.37 -0.95 16 23 C -0.04 -0.25 5.74 -106.82 -0.61 -0.87 16 24 C -0.07 -0.50 9.74 -39.48 -0.38 -0.88 16 25 C -0.10 -0.83 8.58 -39.75 -0.34 -1.17 16 26 C -0.09 -1.17 9.54 -39.18 -0.37 -1.54 16 27 C -0.14 -2.24 8.96 -39.64 -0.36 -2.59 16 28 H 0.04 0.62 7.50 -51.93 -0.39 0.24 16 29 H 0.06 1.31 7.85 -51.93 -0.41 0.90 16 30 H 0.05 0.97 7.51 -51.93 -0.39 0.58 16 31 H 0.05 1.06 7.38 -51.93 -0.38 0.68 16 32 H 0.06 1.14 8.14 -51.93 -0.42 0.72 16 33 H 0.04 0.73 8.14 -51.93 -0.42 0.31 16 34 H 0.14 2.95 6.75 -52.48 -0.35 2.60 16 35 H 0.13 2.06 7.65 -52.49 -0.40 1.66 16 36 H 0.42 2.35 6.86 -40.82 -0.28 2.07 16 37 H 0.15 0.37 8.06 -52.49 -0.42 -0.05 16 38 H 0.17 0.07 8.06 -52.49 -0.42 -0.36 16 39 H 0.17 0.97 7.73 -52.49 -0.41 0.56 16 40 H 0.33 4.20 8.90 45.56 0.41 4.61 16 41 H 0.33 4.27 8.90 45.56 0.41 4.68 16 42 H 0.18 1.24 7.73 -52.49 -0.41 0.84 16 43 H 0.15 0.67 8.06 -52.49 -0.42 0.25 16 44 H 0.16 1.57 6.18 -52.49 -0.32 1.24 16 45 H 0.12 0.95 6.41 -52.49 -0.34 0.61 16 46 H 0.13 1.83 5.87 -52.48 -0.31 1.53 16 LS Contribution 390.78 15.07 5.89 5.89 Total: -1.00 -43.31 390.78 -8.74 -52.05 By element: Atomic # 1 Polarization: 29.34 SS G_CDS: -5.69 Total: 23.65 kcal Atomic # 6 Polarization: 7.26 SS G_CDS: -6.31 Total: 0.94 kcal Atomic # 7 Polarization: -5.70 SS G_CDS: -0.06 Total: -5.76 kcal Atomic # 8 Polarization: -74.20 SS G_CDS: -2.57 Total: -76.77 kcal Total LS contribution 5.89 Total: 5.89 kcal Total: -43.31 -8.74 -52.05 kcal The number of atoms in the molecule is 46 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. REAL300009850717.mol2 47 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 73.349 kcal (2) G-P(sol) polarization free energy of solvation -43.309 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 30.040 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.740 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.049 kcal (6) G-S(sol) free energy of system = (1) + (5) 21.299 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.68 seconds