Wall clock time and date at job start Mon Jan 13 2020 18:14:28 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 O 2 2 C 1.21569 * 1 3 3 C 1.47719 * 119.99896 * 2 1 4 4 C 1.39278 * 120.11009 * 226.02067 * 3 2 1 5 5 C 1.39149 * 119.75739 * 179.97438 * 4 3 2 6 Xx 1.57000 * 120.01341 * 179.97438 * 5 4 3 7 6 O 1.42000 * 119.99899 * 0.02562 * 6 5 4 8 7 O 1.42001 * 120.00088 * 180.02562 * 6 5 4 9 8 C 1.39616 * 119.97584 * 0.27375 * 5 4 3 10 9 C 1.37899 * 120.21000 * 359.42118 * 9 5 4 11 10 C 1.38484 * 120.24662 * 0.60288 * 10 9 5 12 11 F 1.35103 * 119.98892 * 179.69496 * 11 10 9 13 12 N 1.34774 * 120.00431 * 180.02562 * 2 1 3 14 13 C 1.47154 * 120.98408 * 185.68969 * 13 2 1 15 14 C 1.53293 * 108.38530 * 129.44101 * 14 13 2 16 15 O 1.42959 * 109.22461 * 52.30032 * 15 14 13 17 16 C 1.42969 * 114.16640 * 297.41821 * 16 15 14 18 17 C 1.50700 * 109.50957 * 182.55557 * 17 16 15 19 18 N 1.32099 * 126.53438 * 314.68374 * 18 17 16 20 19 N 1.28949 * 107.63966 * 179.87354 * 19 18 17 21 20 N 1.28784 * 108.89065 * 0.39882 * 20 19 18 22 21 N 1.28940 * 108.89629 * 359.75278 * 21 20 19 23 22 C 1.47151 * 120.98002 * 5.40071 * 13 2 1 24 23 H 1.08001 * 120.12459 * 359.95206 * 4 3 2 25 24 H 0.96691 * 114.00387 * 359.97438 * 7 6 5 26 25 H 0.96705 * 114.00088 * 180.02562 * 8 6 5 27 26 H 1.07998 * 119.89576 * 179.70280 * 9 5 4 28 27 H 1.08003 * 119.87426 * 180.27367 * 10 9 5 29 28 H 1.08997 * 109.67626 * 249.16221 * 14 13 2 30 29 H 1.09004 * 109.68267 * 9.67806 * 14 13 2 31 30 H 1.08997 * 109.50937 * 172.23048 * 15 14 13 32 31 H 1.09005 * 109.51037 * 292.37424 * 15 14 13 33 32 H 1.08994 * 109.51296 * 302.65843 * 17 16 15 34 33 H 1.09005 * 109.68343 * 350.28635 * 23 13 2 35 34 H 1.09008 * 109.68028 * 110.83773 * 23 13 2 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 1.2157 0.0000 0.0000 3 6 1.9543 1.2793 0.0000 4 6 3.0282 1.4661 -0.8670 5 6 3.7184 2.6743 -0.8612 6 8 5.3217 1.8543 -2.7233 7 8 5.6347 4.1240 -1.8290 8 6 3.3368 3.6915 0.0158 9 6 2.2695 3.5076 0.8693 10 6 1.5765 2.3086 0.8714 11 9 0.5354 2.1318 1.7142 12 7 1.8896 -1.1671 -0.0005 13 6 3.3556 -1.1955 0.1245 14 6 3.7270 -2.1838 1.2359 15 8 3.0870 -3.4371 0.9846 16 6 1.6586 -3.3779 0.9981 17 6 1.0956 -4.7596 0.7854 18 7 1.4919 -5.6400 -0.1161 19 7 0.7664 -6.6968 0.0245 20 7 -0.0753 -6.5007 0.9793 21 7 0.1078 -5.3188 1.4612 22 6 1.1807 -2.4511 -0.1198 23 1 3.3244 0.6760 -1.5411 24 1 4.7838 1.0538 -2.6548 25 1 6.3640 4.1637 -2.4629 26 1 3.8765 4.6269 0.0225 27 1 1.9762 4.2997 1.5424 28 1 3.7981 -1.5191 -0.8175 29 1 3.7216 -0.2009 0.3795 30 1 4.8079 -2.3237 1.2524 31 1 3.3953 -1.7919 2.1974 32 1 1.3193 -2.9904 1.9587 33 1 0.1071 -2.2878 -0.0260 34 1 1.4006 -2.9034 -1.0870 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019699644.mol2 35 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 18:14:28 Heat of formation + Delta-G solvation = 96.599939 kcal Electronic energy + Delta-G solvation = -27381.187667 eV Core-core repulsion = 22888.416562 eV Total energy + Delta-G solvation = -4492.771106 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.106 amu Computer time = 5.41 seconds Orbital eigenvalues (eV) -49.70723 -41.26048 -40.96832 -39.37175 -38.18343 -35.02817 -32.99619 -32.63111 -32.38329 -31.95555 -30.90926 -30.65892 -29.22984 -27.72886 -24.99979 -24.38657 -23.24839 -22.34317 -20.71798 -19.90869 -19.66718 -18.41893 -17.82954 -17.43815 -16.72799 -16.27812 -15.89979 -15.62265 -15.55823 -15.29318 -15.04835 -14.76025 -14.58109 -14.51166 -14.30595 -14.12379 -13.86460 -13.56628 -13.23945 -13.00005 -12.48607 -12.28710 -11.75589 -11.44871 -10.96126 -10.79149 -10.76787 -10.54597 -10.36635 -10.17100 -9.94182 -9.86766 -9.39336 -9.00170 -8.76728 -8.44142 -8.40983 -7.80697 -5.92898 -2.43213 -0.33231 -0.13469 1.95089 2.30174 2.56476 3.09679 3.43731 3.50693 3.67849 3.78129 3.88913 4.30540 4.33237 4.47656 4.54964 4.68299 4.74153 4.80744 4.88382 4.95958 5.07350 5.25148 5.26130 5.41724 5.50440 5.58408 5.63229 5.78944 5.99224 6.24702 6.74383 6.94598 7.06122 7.13455 7.54985 7.64119 7.90231 7.91444 8.49794 11.26498 Molecular weight = 309.11amu Principal moments of inertia in cm(-1) A = 0.019485 B = 0.004060 C = 0.003599 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1436.690949 B = 6894.135602 C = 7778.970908 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.504 6.504 2 C 0.562 3.438 3 C -0.127 4.127 4 C -0.070 4.070 5 C 0.219 3.781 6 O -0.613 6.613 7 O -0.557 6.557 8 C -0.055 4.055 9 C -0.119 4.119 10 C 0.161 3.839 11 F -0.100 7.100 12 N -0.600 5.600 13 C 0.060 3.940 14 C 0.047 3.953 15 O -0.358 6.358 16 C 0.203 3.797 17 C 0.053 3.947 18 N -0.361 5.361 19 N -0.194 5.194 20 N -0.191 5.191 21 N -0.375 5.375 22 C 0.094 3.906 23 H 0.174 0.826 24 H 0.324 0.676 25 H 0.355 0.645 26 H 0.178 0.822 27 H 0.180 0.820 28 H 0.090 0.910 29 H 0.090 0.910 30 H 0.109 0.891 31 H 0.055 0.945 32 H 0.071 0.929 33 H 0.106 0.894 34 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.389 24.233 1.687 25.390 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 -0.379 6.379 2 C 0.347 3.653 3 C -0.131 4.131 4 C -0.088 4.088 5 C 0.202 3.798 6 O -0.432 6.432 7 O -0.390 6.390 8 C -0.073 4.073 9 C -0.137 4.137 10 C 0.141 3.859 11 F -0.078 7.078 12 N -0.333 5.333 13 C -0.063 4.063 14 C -0.031 4.031 15 O -0.275 6.275 16 C 0.141 3.859 17 C -0.228 4.228 18 N -0.227 5.227 19 N -0.186 5.186 20 N -0.182 5.182 21 N -0.242 5.242 22 C -0.028 4.028 23 H 0.192 0.808 24 H 0.158 0.842 25 H 0.192 0.808 26 H 0.195 0.805 27 H 0.197 0.803 28 H 0.108 0.892 29 H 0.108 0.892 30 H 0.127 0.873 31 H 0.073 0.927 32 H 0.089 0.911 33 H 0.124 0.876 34 H 0.108 0.892 Dipole moment (debyes) X Y Z Total from point charges 6.308 23.571 1.870 24.473 hybrid contribution 0.943 0.696 -0.585 1.310 sum 7.251 24.268 1.285 25.361 Atomic orbital electron populations 1.90909 1.12286 1.86107 1.48625 1.17639 0.86973 0.82451 0.78188 1.20062 0.97106 0.96821 0.99160 1.21781 0.91360 0.96994 0.98712 1.29314 0.74005 0.92884 0.83631 1.93949 1.53972 1.32722 1.62570 1.93417 1.53657 1.30636 1.61245 1.21305 0.94602 1.00739 0.90678 1.21127 0.94421 0.97534 1.00657 1.17897 0.85991 0.93016 0.89035 1.91684 1.53549 1.95358 1.67168 1.48163 1.07729 1.06066 1.71337 1.22832 0.79849 1.01549 1.02067 1.22923 0.99059 0.85127 0.95982 1.88179 1.18653 1.28537 1.92119 1.19704 0.79937 0.89556 0.96675 1.24443 1.00620 0.98005 0.99755 1.74662 1.25039 0.99321 1.23635 1.77997 1.05371 1.19231 1.15969 1.77986 1.21609 1.09403 1.09199 1.74650 1.18088 1.04253 1.27196 1.22429 0.98857 0.80539 1.00967 0.80834 0.84240 0.80832 0.80464 0.80289 0.89158 0.89152 0.87276 0.92707 0.91114 0.87564 0.89167 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 103. 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 -0.50 -8.59 15.98 5.31 0.08 -8.51 16 2 C 0.56 7.34 7.06 -12.39 -0.09 7.25 16 3 C -0.13 -1.11 4.91 -104.96 -0.52 -1.62 16 4 C -0.07 -0.48 7.13 -38.86 -0.28 -0.75 16 5 C 0.22 1.56 9.79 -38.73 -0.38 1.19 16 6 O -0.61 -8.45 17.83 -57.73 -1.03 -9.48 16 7 O -0.56 -6.92 17.23 -57.73 -0.99 -7.91 16 8 C -0.06 -0.25 9.74 -39.19 -0.38 -0.63 16 9 C -0.12 -0.46 10.00 -39.61 -0.40 -0.85 16 10 C 0.16 1.20 7.26 -38.81 -0.28 0.92 16 11 F -0.10 -1.00 16.41 2.25 0.04 -0.96 16 12 N -0.60 -7.96 3.03 -173.69 -0.53 -8.48 16 13 C 0.06 0.59 5.26 -3.53 -0.02 0.57 16 14 C 0.05 0.57 6.98 37.31 0.26 0.83 16 15 O -0.36 -6.76 10.37 -35.23 -0.37 -7.13 16 16 C 0.20 4.20 3.32 -27.95 -0.09 4.11 16 17 C 0.05 1.46 7.25 -156.72 -1.14 0.32 16 18 N -0.36 -10.69 12.43 32.44 0.40 -10.28 16 19 N -0.19 -6.09 13.47 60.35 0.81 -5.27 16 20 N -0.19 -5.99 13.47 60.35 0.81 -5.17 16 21 N -0.38 -11.19 12.43 32.44 0.40 -10.78 16 22 C 0.09 1.67 5.90 -3.75 -0.02 1.65 16 23 H 0.17 0.98 5.56 -52.49 -0.29 0.69 16 24 H 0.32 3.15 7.10 45.56 0.32 3.47 16 25 H 0.35 3.75 9.20 45.56 0.42 4.17 16 26 H 0.18 0.58 7.76 -52.49 -0.41 0.17 16 27 H 0.18 0.13 8.06 -52.48 -0.42 -0.29 16 28 H 0.09 0.80 8.14 -51.93 -0.42 0.38 16 29 H 0.09 0.60 5.27 -51.93 -0.27 0.33 16 30 H 0.11 1.02 8.14 -51.93 -0.42 0.60 16 31 H 0.05 0.61 8.14 -51.93 -0.42 0.19 16 32 H 0.07 1.42 8.14 -51.93 -0.42 1.00 16 33 H 0.11 2.04 7.06 -51.93 -0.37 1.67 16 34 H 0.09 1.68 8.13 -51.92 -0.42 1.25 16 LS Contribution 307.96 15.07 4.64 4.64 Total: -1.00 -40.56 307.96 -2.18 -42.74 By element: Atomic # 1 Polarization: 16.77 SS G_CDS: -3.13 Total: 13.63 kcal Atomic # 6 Polarization: 16.30 SS G_CDS: -3.33 Total: 12.98 kcal Atomic # 7 Polarization: -41.90 SS G_CDS: 1.91 Total: -40.00 kcal Atomic # 8 Polarization: -30.73 SS G_CDS: -2.30 Total: -33.03 kcal Atomic # 9 Polarization: -1.00 SS G_CDS: 0.04 Total: -0.96 kcal Total LS contribution 4.64 Total: 4.64 kcal Total: -40.56 -2.18 -42.74 kcal The number of atoms in the molecule is 34 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. REAL300019699644.mol2 35 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 139.344 kcal (2) G-P(sol) polarization free energy of solvation -40.563 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 98.780 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.181 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.744 kcal (6) G-S(sol) free energy of system = (1) + (5) 96.600 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.41 seconds