Wall clock time and date at job start Mon Jan 13 2020 22:16:14 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 1.21928 * 1 3 3 O 1.21923 * 119.99591 * 2 1 4 4 C 1.50698 * 120.00214 * 180.02562 * 2 1 3 5 5 C 1.50702 * 110.35705 * 120.86750 * 4 2 1 6 6 O 1.21280 * 119.99469 * 108.82538 * 5 4 2 7 7 N 1.34775 * 120.00513 * 288.81828 * 5 4 2 8 8 C 1.46932 * 120.62809 * 359.72469 * 7 5 4 9 9 C 1.53620 * 108.54441 * 126.36607 * 8 7 5 10 10 C 1.53046 * 109.24142 * 54.85308 * 9 8 7 11 11 C 1.52995 * 109.45803 * 178.49100 * 10 9 8 12 Xx 1.57002 * 109.47211 * 295.06955 * 11 10 9 13 12 O 1.42001 * 119.99915 * 0.02562 * 12 11 10 14 13 O 1.41998 * 119.99927 * 180.02562 * 12 11 10 15 14 C 1.53038 * 109.53665 * 298.51230 * 10 9 8 16 15 C 1.46923 * 120.63497 * 179.97438 * 7 5 4 17 16 C 1.54585 * 110.40079 * 358.54411 * 4 2 1 18 17 C 1.55927 * 104.74698 * 241.03400 * 17 4 2 19 18 C 1.55881 * 104.51992 * 289.88817 * 18 17 4 20 19 C 1.54579 * 104.75432 * 70.11327 * 19 18 17 21 20 C 1.55919 * 110.50146 * 243.26516 * 4 2 1 22 21 C 1.56959 * 100.65366 * 85.06101 * 21 4 2 23 22 H 1.08996 * 109.58273 * 246.20119 * 8 7 5 24 23 H 1.08998 * 109.58379 * 6.62004 * 8 7 5 25 24 H 1.09006 * 109.63304 * 294.86773 * 9 8 7 26 25 H 1.08998 * 109.43285 * 174.72563 * 9 8 7 27 26 H 1.09002 * 109.44531 * 58.52651 * 10 9 8 28 27 H 1.09000 * 109.47647 * 55.07255 * 11 10 9 29 28 H 1.08999 * 109.47198 * 175.07113 * 11 10 9 30 29 H 0.96700 * 113.99523 * 180.02562 * 13 12 11 31 30 H 0.96704 * 114.00112 * 180.02562 * 14 12 11 32 31 H 1.08997 * 109.49891 * 301.40949 * 15 10 9 33 32 H 1.09006 * 109.51926 * 181.33338 * 15 10 9 34 33 H 1.09004 * 109.58255 * 353.37453 * 16 7 5 35 34 H 1.09000 * 109.58375 * 113.65407 * 16 7 5 36 35 H 1.08998 * 110.40112 * 359.88556 * 17 4 2 37 36 H 1.09001 * 110.40063 * 122.18513 * 17 4 2 38 37 H 1.09001 * 115.92131 * 160.89873 * 18 17 4 39 38 H 1.09005 * 110.31157 * 311.30845 * 19 18 17 40 39 H 1.08998 * 110.48772 * 189.01713 * 19 18 17 41 40 H 1.08992 * 110.40581 * 241.25817 * 20 19 18 42 41 H 1.09005 * 110.49778 * 118.88280 * 20 19 18 43 42 H 1.08998 * 115.92407 * 317.99958 * 21 4 2 44 43 H 1.08996 * 112.02474 * 170.30208 * 22 21 4 45 44 H 1.08998 * 112.02078 * 296.83055 * 22 21 4 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 -1.3051 -0.0006 5 6 2.8627 -1.3960 -1.2134 6 8 4.0663 -1.3117 -1.0900 7 7 2.3212 -1.5713 -2.4351 8 6 0.8653 -1.6815 -2.5997 9 6 0.4118 -0.6476 -3.6415 10 6 1.2073 -0.8506 -4.9331 11 6 0.7332 0.1523 -5.9866 12 8 -1.4448 -1.2285 -5.7411 13 8 -1.4258 0.6495 -7.3291 14 6 2.6967 -0.6337 -4.6563 15 6 3.1757 -1.6613 -3.6269 16 6 0.9879 -2.4960 0.0357 17 6 1.3267 -3.2511 1.3572 18 6 2.7206 -3.8966 1.0921 19 6 3.7055 -2.7058 1.0558 20 6 2.8148 -1.4500 1.3037 21 6 1.7388 -2.0454 2.2790 22 1 0.6112 -2.6847 -2.9419 23 1 0.3738 -1.4826 -1.6474 24 1 0.5881 0.3582 -3.2600 25 1 -0.6510 -0.7792 -3.8442 26 1 1.0501 -1.8648 -5.3004 27 1 0.8078 1.1632 -5.5857 28 1 1.3575 0.0673 -6.8761 29 1 -2.3586 -1.3378 -6.0380 30 1 -2.3414 0.3863 -7.4950 31 1 2.8514 0.3720 -4.2653 32 1 3.2605 -0.7551 -5.5813 33 1 4.2091 -1.4490 -3.3524 34 1 3.1085 -2.6637 -4.0497 35 1 -0.0412 -2.1375 0.0560 36 1 1.1461 -3.1462 -0.8247 37 1 0.5541 -3.9209 1.7347 38 1 2.7200 -4.4186 0.1352 39 1 2.9829 -4.5823 1.8978 40 1 4.1890 -2.6422 0.0811 41 1 4.4521 -2.8037 1.8439 42 1 3.3377 -0.5530 1.6355 43 1 2.1793 -2.3811 3.2178 44 1 0.9111 -1.3559 2.4445 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850768.mol2 45 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 22:16:14 Heat of formation + Delta-G solvation = -64.012869 kcal Electronic energy + Delta-G solvation = -29127.943343 eV Core-core repulsion = 25086.974676 eV Total energy + Delta-G solvation = -4040.968667 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.47 seconds Orbital eigenvalues (eV) -41.03773 -38.95300 -37.16173 -36.64427 -34.03402 -32.45767 -31.63733 -31.31601 -30.91961 -29.85871 -28.63715 -28.11012 -27.17959 -23.74642 -23.32224 -22.18523 -20.78796 -19.72454 -19.39084 -18.77534 -17.62457 -16.03794 -15.82865 -15.54233 -15.18521 -15.09777 -14.53384 -14.29365 -14.26010 -14.01068 -13.73975 -13.41143 -13.35585 -13.08486 -12.87562 -12.59803 -12.50676 -12.26394 -11.90998 -11.51102 -11.44221 -11.25749 -10.92754 -10.83068 -10.77102 -10.56852 -10.43365 -10.30481 -10.04851 -9.94067 -9.60178 -9.52867 -9.49709 -8.83916 -8.55063 -8.24383 -7.73414 -7.66588 -7.18536 -4.93144 -1.30009 3.22810 3.36059 3.65844 3.91486 4.07437 4.32958 4.61884 4.82793 4.83405 5.04122 5.10619 5.12694 5.18282 5.32850 5.39465 5.50024 5.57206 5.69832 5.75993 5.79402 5.81714 5.85751 5.93515 5.95200 6.05039 6.15774 6.22296 6.26190 6.34622 6.40494 6.47522 6.50983 6.59245 6.69135 6.69503 6.86327 6.88835 6.96755 7.06409 7.11974 7.82786 7.91547 8.08763 8.77538 10.35024 10.75934 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.020731 B = 0.005506 C = 0.005211 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1350.326287 B = 5084.207679 C = 5371.612289 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.515 3.485 3 O -0.682 6.682 4 C -0.149 4.149 5 C 0.557 3.443 6 O -0.544 6.544 7 N -0.619 5.619 8 C 0.092 3.908 9 C -0.135 4.135 10 C -0.144 4.144 11 C 0.389 3.611 12 O -0.698 6.698 13 O -0.749 6.749 14 C -0.115 4.115 15 C 0.120 3.880 16 C -0.108 4.108 17 C -0.106 4.106 18 C -0.118 4.118 19 C -0.147 4.147 20 C -0.055 4.055 21 C -0.122 4.122 22 H 0.062 0.938 23 H 0.130 0.870 24 H 0.075 0.925 25 H 0.112 0.888 26 H 0.120 0.880 27 H 0.139 0.861 28 H 0.137 0.863 29 H 0.325 0.675 30 H 0.323 0.677 31 H 0.086 0.914 32 H 0.088 0.912 33 H 0.103 0.897 34 H 0.068 0.932 35 H 0.095 0.905 36 H 0.053 0.947 37 H 0.093 0.907 38 H 0.052 0.948 39 H 0.053 0.947 40 H 0.098 0.902 41 H 0.051 0.949 42 H 0.097 0.903 43 H 0.062 0.938 44 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.186 -8.293 -6.603 11.802 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 -0.593 6.593 2 C 0.348 3.652 3 O -0.597 6.597 4 C -0.155 4.155 5 C 0.349 3.651 6 O -0.423 6.423 7 N -0.353 5.353 8 C -0.030 4.030 9 C -0.172 4.172 10 C -0.163 4.163 11 C 0.347 3.653 12 O -0.529 6.529 13 O -0.579 6.579 14 C -0.154 4.154 15 C -0.004 4.004 16 C -0.146 4.146 17 C -0.124 4.124 18 C -0.156 4.156 19 C -0.184 4.184 20 C -0.074 4.074 21 C -0.159 4.159 22 H 0.080 0.920 23 H 0.148 0.852 24 H 0.094 0.906 25 H 0.130 0.870 26 H 0.138 0.862 27 H 0.157 0.843 28 H 0.154 0.846 29 H 0.159 0.841 30 H 0.157 0.843 31 H 0.105 0.895 32 H 0.106 0.894 33 H 0.121 0.879 34 H 0.087 0.913 35 H 0.114 0.886 36 H 0.072 0.928 37 H 0.111 0.889 38 H 0.071 0.929 39 H 0.072 0.928 40 H 0.116 0.884 41 H 0.070 0.930 42 H 0.115 0.885 43 H 0.081 0.919 44 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 7.099 -7.586 -6.169 12.083 hybrid contribution -1.550 -0.607 -0.638 1.783 sum 5.549 -8.193 -6.807 12.010 Atomic orbital electron populations 1.90630 1.17127 1.89079 1.62459 1.17625 0.85991 0.84959 0.76576 1.90679 1.74015 1.33359 1.61602 1.23257 0.96871 1.03004 0.92347 1.20480 0.88296 0.72636 0.83657 1.90443 1.15806 1.50583 1.85460 1.48139 1.07348 1.73728 1.06091 1.22366 0.79775 0.97759 1.03096 1.22255 1.02246 1.01158 0.91587 1.22516 0.95006 1.02266 0.96465 1.31956 0.35508 0.99553 0.98315 1.93434 1.29861 1.63260 1.66296 1.93438 1.29485 1.62651 1.72294 1.22092 0.89313 1.03145 1.00830 1.21373 0.96695 0.97371 0.84918 1.22871 1.01203 0.94510 0.95984 1.23598 0.96094 0.96284 0.96466 1.22620 0.95537 0.97403 1.00023 1.23183 0.97329 0.93841 1.04007 1.23066 0.94578 0.97063 0.92653 1.23580 0.98760 0.96936 0.96661 0.91974 0.85213 0.90590 0.87022 0.86209 0.84275 0.84557 0.84079 0.84332 0.89503 0.89401 0.87927 0.91346 0.88634 0.92825 0.88905 0.92888 0.92796 0.88405 0.93020 0.88510 0.91942 0.90866 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 23. 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 -0.68 -21.26 15.21 -20.23 -0.31 -21.57 16 2 C 0.52 15.30 5.59 36.00 0.20 15.50 16 3 O -0.68 -23.01 17.84 -20.23 -0.36 -23.37 16 4 C -0.15 -3.52 0.28 -154.42 -0.04 -3.56 16 5 C 0.56 12.31 5.53 -10.99 -0.06 12.25 16 6 O -0.54 -12.67 13.01 5.56 0.07 -12.60 16 7 N -0.62 -11.05 2.90 -172.53 -0.50 -11.55 16 8 C 0.09 1.62 4.54 -3.48 -0.02 1.60 16 9 C -0.13 -2.13 5.23 -26.39 -0.14 -2.27 16 10 C -0.14 -1.49 1.86 -90.58 -0.17 -1.66 16 11 C 0.39 3.40 9.01 37.15 0.33 3.74 16 12 O -0.70 -12.60 14.55 -57.73 -0.84 -13.44 16 13 O -0.75 -14.51 17.78 -57.73 -1.03 -15.54 16 14 C -0.12 -1.05 5.36 -26.64 -0.14 -1.19 16 15 C 0.12 1.53 6.43 -3.74 -0.02 1.51 16 16 C -0.11 -2.19 3.58 -24.33 -0.09 -2.28 16 17 C -0.11 -1.86 5.22 -85.20 -0.44 -2.31 16 18 C -0.12 -1.94 6.20 -24.36 -0.15 -2.09 16 19 C -0.15 -2.77 5.81 -24.33 -0.14 -2.91 16 20 C -0.05 -1.21 3.98 -85.35 -0.34 -1.55 16 21 C -0.12 -2.37 6.34 -22.27 -0.14 -2.51 16 22 H 0.06 0.95 8.08 -51.93 -0.42 0.53 16 23 H 0.13 2.79 2.79 -51.93 -0.14 2.64 16 24 H 0.08 1.38 8.14 -51.93 -0.42 0.95 16 25 H 0.11 1.97 5.85 -51.93 -0.30 1.66 16 26 H 0.12 1.23 8.03 -51.93 -0.42 0.81 16 27 H 0.14 0.94 8.14 -51.93 -0.42 0.51 16 28 H 0.14 0.52 8.14 -51.93 -0.42 0.09 16 29 H 0.32 5.39 8.90 45.56 0.41 5.80 16 30 H 0.32 5.63 8.90 45.56 0.41 6.04 16 31 H 0.09 0.89 8.14 -51.93 -0.42 0.46 16 32 H 0.09 0.42 8.14 -51.93 -0.42 -0.01 16 33 H 0.10 1.42 7.01 -51.93 -0.36 1.06 16 34 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 35 H 0.10 2.13 5.98 -51.93 -0.31 1.82 16 36 H 0.05 0.98 5.93 -51.93 -0.31 0.67 16 37 H 0.09 1.41 8.14 -51.93 -0.42 0.99 16 38 H 0.05 0.84 7.84 -51.93 -0.41 0.43 16 39 H 0.05 0.77 8.14 -51.93 -0.42 0.35 16 40 H 0.10 2.02 4.57 -52.19 -0.24 1.78 16 41 H 0.05 0.89 8.14 -51.93 -0.42 0.47 16 42 H 0.10 2.33 8.14 -51.93 -0.42 1.91 16 43 H 0.06 1.05 8.14 -51.93 -0.42 0.63 16 44 H 0.07 1.59 7.96 -51.93 -0.41 1.17 16 LS Contribution 327.66 15.07 4.94 4.94 Total: -1.00 -43.25 327.66 -6.55 -49.81 By element: Atomic # 1 Polarization: 38.23 SS G_CDS: -7.17 Total: 31.07 kcal Atomic # 6 Polarization: 13.63 SS G_CDS: -1.36 Total: 12.27 kcal Atomic # 7 Polarization: -11.05 SS G_CDS: -0.50 Total: -11.55 kcal Atomic # 8 Polarization: -84.06 SS G_CDS: -2.46 Total: -86.52 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -43.25 -6.55 -49.81 kcal The number of atoms in the molecule is 44 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. REAL300009850768.mol2 45 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 -14.207 kcal (2) G-P(sol) polarization free energy of solvation -43.252 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -57.459 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.553 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.806 kcal (6) G-S(sol) free energy of system = (1) + (5) -64.013 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.48 seconds