Wall clock time and date at job start Mon Jan 13 2020 20:51:13 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 O 2 2 C 1.21530 * 1 3 3 N 1.34777 * 119.99686 * 2 1 4 4 C 1.39824 * 120.00204 * 355.37185 * 3 2 1 5 5 C 1.38934 * 120.03839 * 214.82766 * 4 3 2 6 6 C 1.38175 * 120.05925 * 179.69700 * 5 4 3 7 7 C 1.38147 * 120.14097 * 0.59517 * 6 5 4 8 8 C 1.38923 * 120.08083 * 359.68063 * 7 6 5 9 9 N 1.40134 * 120.03094 * 180.02562 * 8 7 6 10 10 N 1.40022 * 126.25725 * 180.02562 * 9 8 7 11 11 N 1.23652 * 109.31799 * 180.02562 * 10 9 8 12 12 N 1.40022 * 109.31498 * 359.97438 * 11 10 9 13 13 C 1.35047 * 126.26067 * 359.69435 * 9 8 7 14 14 O 1.21804 * 126.80016 * 0.02562 * 13 9 8 15 15 C 1.38706 * 119.93391 * 0.02562 * 8 7 6 16 16 C 1.48052 * 120.00256 * 180.02562 * 2 1 3 17 17 C 1.39547 * 120.02436 * 359.97438 * 16 2 1 18 18 C 1.37867 * 119.98047 * 179.70515 * 17 16 2 19 19 C 1.39354 * 120.01769 * 0.30004 * 18 17 16 20 Xx 1.57001 * 119.97273 * 180.02562 * 19 18 17 21 20 O 1.42006 * 119.99933 * 359.97438 * 20 19 18 22 21 O 1.41994 * 119.99921 * 179.97438 * 20 19 18 23 22 C 1.39344 * 120.05149 * 359.97438 * 19 18 17 24 23 C 1.37864 * 120.02155 * 359.97438 * 23 19 18 25 24 H 0.97004 * 119.99698 * 175.36395 * 3 2 1 26 25 H 1.07992 * 119.96617 * 359.97406 * 5 4 3 27 26 H 1.08003 * 119.92473 * 180.27951 * 6 5 4 28 27 H 1.08001 * 119.95845 * 179.69991 * 7 6 5 29 28 H 1.07994 * 120.06932 * 179.97438 * 15 8 7 30 29 H 1.08009 * 120.01324 * 359.97438 * 17 16 2 31 30 H 1.07992 * 119.99209 * 180.27717 * 18 17 16 32 31 H 0.96700 * 113.99575 * 179.97438 * 21 20 19 33 32 H 0.96705 * 114.00246 * 180.02562 * 22 20 19 34 33 H 1.07997 * 119.98942 * 180.02562 * 23 19 18 35 34 H 1.08006 * 120.01462 * 180.02562 * 24 23 19 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 1.2153 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1934 2.3762 -0.0977 5 6 1.7490 3.4442 -0.7911 6 6 1.0591 4.6371 -0.8933 7 6 -0.1790 4.7757 -0.2963 8 6 -0.7375 3.7133 0.4033 9 7 -1.9938 3.8549 1.0080 10 7 -2.6751 2.8755 1.7409 11 7 -3.7552 3.3340 2.1310 12 7 -3.8827 4.6571 1.6909 13 6 -2.7659 4.9628 0.9957 14 8 -2.5079 6.0260 0.4603 15 6 -0.0505 2.5125 0.5027 16 6 1.9556 -1.2821 -0.0006 17 6 1.2585 -2.4910 -0.0006 18 6 1.9487 -3.6844 -0.0073 19 6 3.3423 -3.6837 -0.0077 20 8 3.4173 -6.2731 -0.0223 21 8 5.5472 -5.0433 -0.0169 22 6 4.0395 -2.4772 -0.0019 23 6 3.3511 -1.2828 0.0037 24 1 2.8568 1.1686 0.0679 25 1 2.7189 3.3406 -1.2545 26 1 1.4910 5.4645 -1.4367 27 1 -0.7135 5.7109 -0.3739 28 1 -0.4825 1.6854 1.0465 29 1 0.1784 -2.4917 0.0003 30 1 1.4094 -4.6199 -0.0118 31 1 3.9857 -7.0554 -0.0275 32 1 5.9406 -5.9267 -0.0225 33 1 5.1195 -2.4779 -0.0027 34 1 3.8916 -0.3477 0.0078 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) 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 REAL300019966992.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 20:51:13 Heat of formation + Delta-G solvation = 178.075240 kcal Electronic energy + Delta-G solvation = -25890.089190 eV Core-core repulsion = 21641.164292 eV Total energy + Delta-G solvation = -4248.924898 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.099 amu Computer time = 0.81 seconds Orbital eigenvalues (eV) -41.28685 -40.56903 -39.59445 -38.13168 -36.03130 -35.16698 -32.92327 -32.39061 -32.30701 -31.94356 -31.75395 -29.57651 -29.17181 -28.51284 -24.68815 -23.75982 -23.21484 -22.42846 -21.21119 -20.58451 -19.79564 -18.84816 -17.69753 -16.50956 -15.97658 -15.84970 -15.68871 -15.56714 -15.28468 -15.08291 -14.86824 -14.72139 -14.41804 -14.19678 -14.09238 -13.96960 -13.71427 -13.24283 -12.66924 -12.36674 -12.27483 -11.62922 -11.62203 -11.54508 -10.96710 -10.76124 -10.53391 -10.41690 -10.32029 -10.24272 -10.16027 -9.78646 -9.25633 -9.21691 -8.30293 -8.17589 -7.60591 -6.99731 -5.60616 -2.40927 -0.43384 0.05452 1.44627 1.65797 2.03901 2.49211 2.85694 3.28810 3.42938 3.50962 3.62784 3.75718 3.91634 4.02098 4.14537 4.53496 4.71451 4.84959 4.89276 5.04969 5.15042 5.24246 5.26436 5.39394 5.47425 5.68981 5.75848 5.97853 6.18985 6.32175 6.47541 6.72137 6.81393 7.04630 7.12763 7.16632 7.34867 7.36211 7.50907 7.70435 7.84088 9.58224 10.07067 Molecular weight = 313.10amu Principal moments of inertia in cm(-1) A = 0.024337 B = 0.002882 C = 0.002610 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1150.231175 B = 9712.404125 C =10724.069128 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.486 6.486 2 C 0.553 3.447 3 N -0.659 5.659 4 C 0.148 3.852 5 C -0.177 4.177 6 C -0.078 4.078 7 C -0.162 4.162 8 C 0.221 3.779 9 N -0.455 5.455 10 N -0.098 5.098 11 N -0.045 5.045 12 N -0.513 5.513 13 C 0.557 3.443 14 O -0.608 6.608 15 C -0.145 4.145 16 C -0.117 4.117 17 C -0.015 4.015 18 C -0.112 4.112 19 C 0.339 3.661 20 O -0.664 6.664 21 O -0.671 6.671 22 C -0.113 4.113 23 C -0.046 4.046 24 H 0.408 0.592 25 H 0.121 0.879 26 H 0.128 0.872 27 H 0.155 0.845 28 H 0.150 0.850 29 H 0.183 0.817 30 H 0.181 0.819 31 H 0.335 0.665 32 H 0.334 0.666 33 H 0.179 0.821 34 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.089 -11.978 -4.608 22.180 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 -0.359 6.359 2 C 0.339 3.661 3 N -0.305 5.305 4 C 0.055 3.945 5 C -0.199 4.199 6 C -0.097 4.097 7 C -0.184 4.184 8 C 0.121 3.879 9 N -0.276 5.276 10 N -0.095 5.095 11 N -0.043 5.043 12 N -0.403 5.403 13 C 0.251 3.749 14 O -0.487 6.487 15 C -0.168 4.168 16 C -0.120 4.120 17 C -0.033 4.033 18 C -0.129 4.129 19 C 0.328 3.672 20 O -0.493 6.493 21 O -0.500 6.500 22 C -0.131 4.131 23 C -0.064 4.064 24 H 0.245 0.755 25 H 0.139 0.861 26 H 0.146 0.854 27 H 0.173 0.827 28 H 0.167 0.833 29 H 0.200 0.800 30 H 0.198 0.802 31 H 0.170 0.830 32 H 0.170 0.830 33 H 0.196 0.804 34 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 15.656 -10.635 -4.224 19.392 hybrid contribution 2.541 -1.647 -0.561 3.079 sum 18.196 -12.282 -4.785 22.469 Atomic orbital electron populations 1.90946 1.12560 1.86477 1.45940 1.17949 0.87419 0.82905 0.77787 1.43146 1.10397 1.04230 1.72678 1.17257 0.93420 0.84841 0.99003 1.20653 1.01672 0.93811 1.03738 1.20712 0.93841 0.96705 0.98482 1.21594 0.96679 1.00497 0.99594 1.17583 0.84085 0.93613 0.92574 1.50215 1.16494 1.13604 1.47273 1.79640 1.04610 1.13367 1.11854 1.78957 1.08661 1.05760 1.10933 1.80510 1.21266 1.02897 1.35591 1.20599 0.84580 0.84428 0.85256 1.90670 1.78274 1.24501 1.55271 1.20897 0.94990 0.97900 1.02995 1.20460 0.93697 0.94967 1.02917 1.21447 1.01885 0.86252 0.93701 1.21678 0.89397 1.01129 1.00706 1.28813 0.80437 0.55181 1.02803 1.93493 1.29215 1.26613 1.99981 1.93484 1.31993 1.24542 1.99981 1.21532 1.05097 0.85412 1.01032 1.21389 0.92376 0.95571 0.97094 0.75547 0.86070 0.85384 0.82715 0.83254 0.79981 0.80217 0.82964 0.83042 0.80353 0.81418 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 -0.49 -7.39 13.77 5.34 0.07 -7.31 16 2 C 0.55 5.72 7.62 -12.23 -0.09 5.62 16 3 N -0.66 -6.15 5.28 -10.68 -0.06 -6.21 16 4 C 0.15 2.08 6.30 -83.75 -0.53 1.55 16 5 C -0.18 -2.22 9.96 -39.35 -0.39 -2.61 16 6 C -0.08 -1.16 10.03 -39.64 -0.40 -1.56 16 7 C -0.16 -3.26 9.40 -39.36 -0.37 -3.63 16 8 C 0.22 4.97 6.69 -83.63 -0.56 4.41 16 9 N -0.46 -12.22 3.80 -14.03 -0.05 -12.28 16 10 N -0.10 -2.61 12.85 60.35 0.78 -1.84 16 11 N -0.05 -1.27 13.66 60.35 0.82 -0.44 16 12 N -0.51 -15.64 12.93 27.78 0.36 -15.28 16 13 C 0.56 16.72 9.05 -86.42 -0.78 15.94 16 14 O -0.61 -18.75 15.32 5.10 0.08 -18.67 16 15 C -0.14 -2.75 8.31 -39.20 -0.33 -3.07 16 16 C -0.12 -0.74 5.88 -104.89 -0.62 -1.35 16 17 C -0.01 -0.09 9.58 -39.23 -0.38 -0.46 16 18 C -0.11 -0.70 9.74 -39.30 -0.38 -1.08 16 19 C 0.34 2.71 9.79 -38.75 -0.38 2.33 16 20 O -0.66 -9.59 17.23 -57.73 -0.99 -10.58 16 21 O -0.67 -9.49 17.23 -57.73 -0.99 -10.49 16 22 C -0.11 -0.57 9.74 -39.31 -0.38 -0.95 16 23 C -0.05 -0.16 9.53 -39.23 -0.37 -0.53 16 24 H 0.41 1.88 6.86 -40.82 -0.28 1.60 16 25 H 0.12 1.03 8.06 -52.49 -0.42 0.61 16 26 H 0.13 1.50 8.06 -52.48 -0.42 1.08 16 27 H 0.16 3.54 5.52 -52.49 -0.29 3.25 16 28 H 0.15 3.05 5.87 -52.49 -0.31 2.74 16 29 H 0.18 1.02 7.64 -52.48 -0.40 0.62 16 30 H 0.18 1.07 7.75 -52.49 -0.41 0.66 16 31 H 0.34 3.90 8.90 45.56 0.41 4.30 16 32 H 0.33 3.84 8.90 45.56 0.41 4.24 16 33 H 0.18 0.78 7.75 -52.49 -0.41 0.38 16 34 H 0.17 0.00 6.40 -52.48 -0.34 -0.33 16 LS Contribution 315.38 15.07 4.75 4.75 Total: -1.00 -40.95 315.38 -3.66 -44.60 By element: Atomic # 1 Polarization: 21.60 SS G_CDS: -2.46 Total: 19.14 kcal Atomic # 6 Polarization: 20.56 SS G_CDS: -5.96 Total: 14.60 kcal Atomic # 7 Polarization: -37.90 SS G_CDS: 1.85 Total: -36.05 kcal Atomic # 8 Polarization: -45.21 SS G_CDS: -1.84 Total: -47.05 kcal Total LS contribution 4.75 Total: 4.75 kcal Total: -40.95 -3.66 -44.60 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. REAL300019966992.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 222.677 kcal (2) G-P(sol) polarization free energy of solvation -40.946 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 181.731 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.656 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.602 kcal (6) G-S(sol) free energy of system = (1) + (5) 178.075 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.81 seconds