Wall clock time and date at job start Tue Jan 14 2020 13:07:24 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 1.21929 * 1 3 3 O 1.21919 * 119.99654 * 2 1 4 4 C 1.50694 * 120.00123 * 179.72102 * 2 1 3 5 5 C 1.53004 * 109.46826 * 0.02562 * 4 2 1 6 6 C 1.53009 * 109.46830 * 180.02562 * 5 4 2 7 7 C 1.52997 * 109.47111 * 179.97438 * 6 5 4 8 8 C 1.52995 * 109.47255 * 179.97438 * 7 6 5 9 9 N 1.46500 * 109.47336 * 180.02562 * 8 7 6 10 10 C 1.34771 * 119.99978 * 179.97438 * 9 8 7 11 11 O 1.21588 * 120.00555 * 0.02562 * 10 9 8 12 12 N 1.34779 * 119.99665 * 179.97438 * 10 9 8 13 13 C 1.39950 * 119.99728 * 175.36910 * 12 10 9 14 14 C 1.38836 * 120.07265 * 35.34424 * 13 12 10 15 15 C 1.38133 * 119.93496 * 179.97438 * 14 13 12 16 16 C 1.38262 * 120.06781 * 0.02562 * 15 14 13 17 17 C 1.38312 * 120.13738 * 359.97438 * 16 15 14 18 Xx 1.81005 * 119.96144 * 179.97438 * 17 16 15 19 18 F 8.83840 * 154.97931 * 224.59116 * 9 1 2 20 19 F 1.61004 * 89.99830 * 314.99788 * 18 17 16 21 20 F 1.60999 * 89.99738 * 134.99976 * 18 17 16 22 21 F 1.60998 * 90.00094 * 44.99939 * 18 17 16 23 22 F 1.61005 * 89.99667 * 224.99822 * 18 17 16 24 23 C 1.38091 * 120.06848 * 359.69875 * 17 16 15 25 24 H 1.08996 * 109.47076 * 120.00464 * 4 2 1 26 25 H 1.09002 * 109.47053 * 240.00763 * 4 2 1 27 26 H 1.08996 * 109.47476 * 299.99979 * 5 4 2 28 27 H 1.08994 * 109.47029 * 60.00129 * 5 4 2 29 28 H 1.08996 * 109.47071 * 300.00223 * 6 5 4 30 29 H 1.08994 * 109.47213 * 60.00237 * 6 5 4 31 30 H 1.09002 * 109.47173 * 300.00750 * 7 6 5 32 31 H 1.09008 * 109.46993 * 59.99967 * 7 6 5 33 32 H 1.09004 * 109.46859 * 299.99999 * 8 7 6 34 33 H 1.08994 * 109.47134 * 60.00202 * 8 7 6 35 34 H 0.97009 * 119.99630 * 359.97438 * 9 8 7 36 35 H 0.97000 * 120.00484 * 355.37070 * 12 10 9 37 36 H 1.08005 * 120.03133 * 359.95272 * 14 13 12 38 37 H 1.07997 * 119.97126 * 179.97438 * 15 14 13 39 38 H 1.08002 * 119.93129 * 179.97438 * 16 15 14 40 39 H 1.08004 * 120.03367 * 179.97438 * 24 17 16 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0064 5 6 0.9785 -2.4679 0.0114 6 6 1.7436 -3.7930 0.0185 7 6 0.7494 -4.9559 0.0241 8 6 1.5143 -6.2809 0.0306 9 7 0.5624 -7.3944 0.0354 10 6 1.0116 -8.6650 0.0409 11 8 2.2070 -8.8872 0.0424 12 7 0.1358 -9.6894 0.0459 13 6 0.5993 -11.0067 -0.0462 14 6 1.7953 -11.3673 0.5595 15 6 2.2499 -12.6685 0.4673 16 6 1.5153 -13.6112 -0.2279 17 6 0.3234 -13.2551 -0.8325 18 9 -1.4847 -15.5946 -2.5498 19 9 0.7140 -15.0149 -2.4507 20 9 -1.9821 -13.9710 -1.0331 21 9 -0.4117 -15.5453 -0.5439 22 9 -0.8566 -13.4406 -2.9399 23 6 -0.1397 -11.9576 -0.7381 24 1 2.5995 -1.3670 -0.8833 25 1 2.5994 -1.3585 0.8967 26 1 0.3515 -2.4061 0.9008 27 1 0.3522 -2.4143 -0.8791 28 1 2.3709 -3.8551 -0.8707 29 1 2.3695 -3.8463 0.9091 30 1 0.1223 -4.8935 0.9135 31 1 0.1230 -4.9027 -0.8664 32 1 2.1410 -6.3429 -0.8592 33 1 2.1409 -6.3343 0.9208 34 1 -0.3914 -7.2171 0.0346 35 1 -0.8158 -9.5137 0.1132 36 1 2.3700 -10.6312 1.1021 37 1 3.1804 -12.9495 0.9379 38 1 1.8730 -14.6278 -0.2990 39 1 -1.0703 -11.6801 -1.2108 RHF calculation, no. of doubly occupied orbitals= 66 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300013493689.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:07:24 Heat of formation + Delta-G solvation = 226.907014 kcal Electronic energy + Delta-G solvation = -30704.948749 eV Core-core repulsion = 25043.145789 eV Total energy + Delta-G solvation = -5661.802960 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 343.122 amu Computer time = 46.86 seconds Orbital eigenvalues (eV) -43.29719 -43.17449 -43.06025 -42.99674 -42.73835 -41.78079 -39.97345 -37.31424 -36.57558 -35.72702 -34.29158 -32.23631 -32.15274 -31.25769 -29.98645 -26.25149 -23.97497 -23.90381 -22.14098 -21.64822 -20.65549 -19.32872 -18.40298 -17.57656 -17.44681 -16.83380 -16.22792 -15.86976 -15.49661 -15.16320 -14.98708 -14.62143 -14.31407 -14.13111 -14.08643 -13.89302 -13.68882 -13.44736 -13.38668 -13.35545 -13.26203 -13.13381 -13.06673 -12.88982 -12.78445 -12.74642 -12.61938 -12.50984 -12.45382 -11.86097 -11.76146 -11.54969 -11.31575 -11.02801 -10.83015 -10.73650 -10.68798 -10.52178 -10.31808 -10.29599 -9.86377 -9.79514 -9.38131 -7.58382 -7.47743 -6.98643 -4.23528 -3.73584 -2.77690 -0.32261 -0.24762 1.59042 2.05850 2.46675 3.11354 3.24855 3.46722 3.61880 3.91966 3.97032 4.39047 4.60306 4.72075 4.83638 4.94850 4.96320 5.10193 5.13605 5.41487 5.42718 5.53607 5.56019 5.63710 5.80392 5.94553 5.97132 6.01163 6.20163 6.50049 6.50186 6.63726 7.04875 7.07257 7.15456 7.18173 7.66488 10.61473 10.99259 Molecular weight = 343.12amu Principal moments of inertia in cm(-1) A = 0.027149 B = 0.001598 C = 0.001550 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1031.088503 B =17517.584211 C =18055.635934 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.487 3.513 3 O -0.708 6.708 4 C -0.185 4.185 5 C -0.092 4.092 6 C -0.117 4.117 7 C -0.132 4.132 8 C 0.133 3.867 9 N -0.728 5.728 10 C 0.706 3.294 11 O -0.566 6.566 12 N -0.681 5.681 13 C 0.231 3.769 14 C -0.103 4.103 15 C -0.041 4.041 16 C -0.128 4.128 17 C 0.397 3.603 18 F -0.134 7.134 19 F -0.164 7.164 20 F -0.176 7.176 21 F -0.172 7.172 22 F -0.165 7.165 23 C -0.156 4.156 24 H 0.056 0.944 25 H 0.056 0.944 26 H 0.059 0.941 27 H 0.059 0.941 28 H 0.061 0.939 29 H 0.060 0.940 30 H 0.070 0.930 31 H 0.070 0.930 32 H 0.072 0.928 33 H 0.073 0.927 34 H 0.403 0.597 35 H 0.419 0.581 36 H 0.182 0.818 37 H 0.185 0.815 38 H 0.184 0.816 39 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.805 -35.070 3.856 35.328 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 -0.617 6.617 2 C 0.323 3.677 3 O -0.625 6.625 4 C -0.225 4.225 5 C -0.130 4.130 6 C -0.155 4.155 7 C -0.170 4.170 8 C 0.010 3.990 9 N -0.382 5.382 10 C 0.406 3.594 11 O -0.442 6.442 12 N -0.328 5.328 13 C 0.133 3.867 14 C -0.123 4.123 15 C -0.059 4.059 16 C -0.147 4.147 17 C 0.391 3.609 18 F -0.134 7.134 19 F -0.163 7.163 20 F -0.175 7.175 21 F -0.170 7.170 22 F -0.164 7.164 23 C -0.176 4.176 24 H 0.074 0.926 25 H 0.074 0.926 26 H 0.078 0.922 27 H 0.078 0.922 28 H 0.079 0.921 29 H 0.079 0.921 30 H 0.089 0.911 31 H 0.089 0.911 32 H 0.091 0.909 33 H 0.091 0.909 34 H 0.238 0.762 35 H 0.257 0.743 36 H 0.199 0.801 37 H 0.202 0.798 38 H 0.201 0.799 39 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges 2.712 -34.701 3.867 35.021 hybrid contribution -1.685 -1.141 -0.848 2.204 sum 1.028 -35.842 3.018 35.983 Atomic orbital electron populations 1.90590 1.18103 1.90737 1.62276 1.18350 0.86443 0.86592 0.76299 1.90612 1.74201 1.34944 1.62751 1.22581 0.99480 0.99875 1.00539 1.21203 0.97803 0.91578 1.02429 1.21617 0.97702 0.94292 1.01922 1.21863 0.99272 0.92721 1.03098 1.21538 0.91073 0.83393 1.02961 1.45274 1.11278 1.03800 1.77840 1.15821 0.84899 0.80678 0.77982 1.90966 1.13487 1.83354 1.56358 1.42681 1.11366 1.02305 1.76498 1.16827 0.93487 0.82869 0.93532 1.22087 0.95359 0.97348 0.97536 1.21353 0.98866 0.89710 0.95949 1.21962 0.90676 1.05442 0.96589 1.26153 0.78797 0.66259 0.89736 2.00000 1.77593 1.94520 1.41325 1.99923 1.51379 1.95501 1.69486 1.99920 1.73229 1.98568 1.45737 1.99920 1.97787 1.91198 1.28116 1.99921 1.87233 1.73931 1.55285 1.21327 1.06716 0.87232 1.02365 0.92575 0.92564 0.92225 0.92214 0.92073 0.92080 0.91084 0.91096 0.90925 0.90896 0.76239 0.74339 0.80083 0.79791 0.79931 0.79713 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 921. 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 -0.70 -24.83 16.88 -20.23 -0.34 -25.17 16 2 C 0.49 16.18 8.05 36.00 0.29 16.47 16 3 O -0.71 -26.11 18.00 -20.22 -0.36 -26.48 16 4 C -0.18 -4.55 5.78 -27.88 -0.16 -4.71 16 5 C -0.09 -1.82 4.50 -26.72 -0.12 -1.94 16 6 C -0.12 -1.57 5.21 -26.73 -0.14 -1.71 16 7 C -0.13 -1.25 5.33 -26.73 -0.14 -1.39 16 8 C 0.13 1.05 5.67 -4.04 -0.02 1.02 16 9 N -0.73 -4.00 5.56 -65.23 -0.36 -4.36 16 10 C 0.71 4.35 8.41 -86.92 -0.73 3.62 16 11 O -0.57 -5.26 13.79 5.29 0.07 -5.19 16 12 N -0.68 -1.99 5.34 -14.22 -0.08 -2.06 16 13 C 0.23 0.77 6.29 -83.69 -0.53 0.24 16 14 C -0.10 -0.27 8.70 -39.40 -0.34 -0.61 16 15 C -0.04 -0.03 10.04 -39.61 -0.40 -0.43 16 16 C -0.13 -0.39 8.62 -39.55 -0.34 -0.73 16 17 C 0.40 2.48 4.82 -39.61 -0.19 2.28 16 18 F -0.13 -2.26 16.66 2.25 0.04 -2.22 16 19 F -0.16 -2.12 15.31 2.25 0.03 -2.08 16 20 F -0.18 -2.26 15.30 2.25 0.03 -2.23 16 21 F -0.17 -2.17 15.30 2.25 0.03 -2.13 16 22 F -0.17 -2.20 15.32 2.25 0.03 -2.17 16 23 C -0.16 -0.65 8.54 -39.39 -0.34 -0.99 16 24 H 0.06 1.29 8.14 -51.93 -0.42 0.87 16 25 H 0.06 1.29 8.14 -51.93 -0.42 0.87 16 26 H 0.06 1.22 8.10 -51.93 -0.42 0.80 16 27 H 0.06 1.23 8.10 -51.93 -0.42 0.81 16 28 H 0.06 0.79 8.14 -51.93 -0.42 0.37 16 29 H 0.06 0.78 8.14 -51.93 -0.42 0.35 16 30 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 31 H 0.07 0.66 8.14 -51.92 -0.42 0.24 16 32 H 0.07 0.64 8.14 -51.93 -0.42 0.21 16 33 H 0.07 0.61 8.14 -51.93 -0.42 0.18 16 34 H 0.40 1.17 8.49 -40.82 -0.35 0.83 16 35 H 0.42 -0.02 8.84 -40.82 -0.36 -0.38 16 36 H 0.18 0.61 6.24 -52.48 -0.33 0.29 16 37 H 0.19 -0.48 8.06 -52.49 -0.42 -0.91 16 38 H 0.18 0.41 7.39 -52.49 -0.39 0.02 16 39 H 0.19 0.66 7.39 -52.48 -0.39 0.27 16 LS Contribution 355.16 15.07 5.35 5.35 Total: -1.00 -47.39 355.16 -5.16 -52.56 By element: Atomic # 1 Polarization: 11.50 SS G_CDS: -6.46 Total: 5.05 kcal Atomic # 6 Polarization: 14.29 SS G_CDS: -3.16 Total: 11.13 kcal Atomic # 7 Polarization: -5.99 SS G_CDS: -0.44 Total: -6.42 kcal Atomic # 8 Polarization: -56.20 SS G_CDS: -0.63 Total: -56.83 kcal Atomic # 9 Polarization: -11.01 SS G_CDS: 0.18 Total: -10.83 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -47.39 -5.16 -52.56 kcal The number of atoms in the molecule is 39 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. REAL300013493689.mol2 40 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 279.464 kcal (2) G-P(sol) polarization free energy of solvation -47.394 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 232.070 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.163 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.557 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.907 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 46.86 seconds