Wall clock time and date at job start Mon Jan 13 2020 18:44:14 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 1.21279 * 1 3 3 C 1.50700 * 119.99770 * 2 1 4 4 C 1.52999 * 109.47482 * 359.97438 * 3 2 1 5 5 C 1.50700 * 109.47482 * 180.02562 * 4 3 2 6 6 C 1.38061 * 120.14539 * 265.02650 * 5 4 3 7 7 C 1.38396 * 120.05564 * 179.97438 * 6 5 4 8 8 C 1.38375 * 120.38222 * 359.50837 * 7 6 5 9 9 C 1.37981 * 120.06713 * 0.78102 * 8 7 6 10 10 C 1.39092 * 120.13884 * 85.00222 * 5 4 3 11 Xx 1.57021 * 132.97726 * 0.04544 * 10 5 4 12 11 O 1.42005 * 126.47472 * 359.97438 * 11 10 5 13 12 O 1.42101 * 107.04356 * 179.71755 * 11 10 5 14 13 C 1.42663 * 108.78587 * 0.26114 * 13 11 10 15 14 N 1.34774 * 120.00075 * 179.97438 * 2 1 3 16 15 C 1.47022 * 125.64696 * 180.02562 * 15 2 1 17 16 C 1.54333 * 107.26928 * 181.02613 * 16 15 2 18 17 C 1.55153 * 102.94093 * 22.19509 * 17 16 15 19 18 C 1.50701 * 111.00465 * 206.38420 * 18 17 16 20 19 N 1.32110 * 126.53328 * 58.23219 * 19 18 17 21 20 N 1.28944 * 107.64266 * 179.87369 * 20 19 18 22 21 N 1.28785 * 108.88907 * 0.40150 * 21 20 19 23 22 N 1.28940 * 108.89481 * 359.74507 * 22 21 20 24 23 C 1.47424 * 125.64887 * 359.72136 * 15 2 1 25 24 H 1.09001 * 109.46760 * 239.99371 * 3 2 1 26 25 H 1.09000 * 109.46915 * 120.00082 * 3 2 1 27 26 H 1.08997 * 109.46430 * 59.99922 * 4 3 2 28 27 H 1.09001 * 109.46953 * 300.00487 * 4 3 2 29 28 H 1.08006 * 119.97298 * 359.97438 * 6 5 4 30 29 H 1.08002 * 119.80676 * 180.02562 * 7 6 5 31 30 H 1.07994 * 119.96426 * 179.87987 * 8 7 6 32 31 H 0.96705 * 113.99700 * 179.71052 * 12 11 10 33 32 H 1.09000 * 109.49711 * 119.98664 * 14 13 11 34 33 H 1.09000 * 109.50192 * 240.05776 * 14 13 11 35 34 H 1.09001 * 109.88746 * 300.44375 * 16 15 2 36 35 H 1.08994 * 109.88062 * 61.45863 * 16 15 2 37 36 H 1.08998 * 110.72013 * 140.56033 * 17 16 15 38 37 H 1.09000 * 110.72054 * 263.83076 * 17 16 15 39 38 H 1.08998 * 111.00543 * 82.57782 * 18 17 16 40 39 H 1.08998 * 110.37026 * 274.74577 * 24 15 2 41 40 H 1.09007 * 110.36602 * 37.06825 * 24 15 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3051 0.0000 4 6 0.9720 2.4681 -0.0006 5 6 1.7255 3.7732 -0.0013 6 6 1.9824 4.4260 1.1878 7 6 2.6750 5.6242 1.1851 8 6 3.1230 6.1709 -0.0045 9 6 2.8668 5.5304 -1.1995 10 6 2.1654 4.3250 -1.1999 11 8 1.4166 2.6850 -3.1703 12 8 2.6941 4.8536 -3.4876 13 6 3.1991 5.8731 -2.6269 14 7 1.8867 -1.1672 0.0005 15 6 3.3498 -1.3118 0.0011 16 6 3.6607 -2.8233 -0.0248 17 6 2.3606 -3.4355 -0.6097 18 6 2.1786 -4.8586 -0.1484 19 7 2.0985 -5.2757 1.1025 20 7 1.9426 -6.5555 1.0786 21 7 1.9314 -6.9512 -0.1469 22 7 2.0746 -5.9275 -0.9176 23 6 1.2788 -2.5102 0.0069 24 1 2.5930 1.3628 -0.8900 25 1 2.5929 1.3629 0.8900 26 1 0.3451 2.4104 0.8891 27 1 0.3457 2.4101 -0.8908 28 1 1.6427 4.0013 2.1209 29 1 2.8741 6.1313 2.1177 30 1 3.6611 7.1073 0.0011 31 1 1.4480 2.5806 -4.1312 32 1 4.2807 5.9436 -2.7420 33 1 2.7425 6.8280 -2.8870 34 1 3.7702 -0.8316 -0.8825 35 1 3.7664 -0.8607 0.9016 36 1 4.5110 -3.0310 -0.6744 37 1 3.8436 -3.1967 0.9828 38 1 2.3561 -3.3763 -1.6981 39 1 1.0497 -2.8181 1.0271 40 1 0.3770 -2.5214 -0.6052 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300020197904.mol2 41 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 18:44:14 Heat of formation + Delta-G solvation = 156.109770 kcal Electronic energy + Delta-G solvation = -27203.471086 eV Core-core repulsion = 23062.115310 eV Total energy + Delta-G solvation = -4141.355777 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 1.93 seconds Orbital eigenvalues (eV) -41.10508 -40.57657 -39.75122 -37.31770 -35.70221 -34.28530 -32.38383 -32.32637 -31.22826 -30.55673 -30.36103 -29.49206 -27.88948 -26.05565 -25.38571 -23.15284 -22.21967 -21.72703 -21.13660 -20.57361 -19.13755 -18.93092 -17.29729 -16.75246 -16.61278 -16.15583 -15.53295 -15.23686 -15.10411 -14.93458 -14.67769 -14.16572 -14.03166 -13.82929 -13.63096 -13.44754 -13.34458 -13.25903 -13.03882 -12.56598 -12.29871 -12.20177 -11.94699 -11.78361 -11.37399 -11.18721 -10.90475 -10.83331 -10.60382 -10.15226 -10.00746 -9.96909 -9.69034 -9.35240 -9.06475 -8.89592 -8.47089 -8.35109 -8.31476 -7.63816 -5.83607 -2.22949 0.10717 0.17928 2.54498 2.73687 3.08231 3.55867 3.65569 3.91987 4.10002 4.17498 4.20268 4.43859 4.55018 4.66870 4.77394 4.79748 4.85373 4.92172 5.12802 5.15726 5.16961 5.23298 5.27492 5.33843 5.39024 5.41470 5.48067 5.61693 5.65785 5.70715 5.80066 5.84513 5.92386 6.12869 6.20784 6.30338 6.37353 6.43714 6.66107 7.07500 7.50032 7.68514 8.00437 8.06993 8.26571 8.60172 11.36277 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.023803 B = 0.002727 C = 0.002624 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1176.045534 B =10264.220719 C =10669.304266 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.545 6.545 2 C 0.530 3.470 3 C -0.130 4.130 4 C -0.069 4.069 5 C -0.076 4.076 6 C -0.085 4.085 7 C -0.097 4.097 8 C -0.105 4.105 9 C -0.078 4.078 10 C 0.258 3.742 11 O -0.533 6.533 12 O -0.466 6.466 13 C 0.092 3.908 14 N -0.615 5.615 15 C 0.102 3.898 16 C -0.120 4.120 17 C 0.018 3.982 18 C 0.063 3.937 19 N -0.384 5.384 20 N -0.197 5.197 21 N -0.197 5.197 22 N -0.387 5.387 23 C 0.119 3.881 24 H 0.099 0.901 25 H 0.095 0.905 26 H 0.095 0.905 27 H 0.101 0.899 28 H 0.164 0.836 29 H 0.152 0.848 30 H 0.160 0.840 31 H 0.356 0.644 32 H 0.068 0.932 33 H 0.067 0.933 34 H 0.068 0.932 35 H 0.068 0.932 36 H 0.080 0.920 37 H 0.085 0.915 38 H 0.089 0.911 39 H 0.080 0.920 40 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.937 32.227 3.186 32.924 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 -0.423 6.423 2 C 0.318 3.682 3 C -0.170 4.170 4 C -0.107 4.107 5 C -0.077 4.077 6 C -0.103 4.103 7 C -0.115 4.115 8 C -0.123 4.123 9 C -0.078 4.078 10 C 0.243 3.757 11 O -0.366 6.366 12 O -0.406 6.406 13 C 0.010 3.990 14 N -0.348 5.348 15 C -0.021 4.021 16 C -0.159 4.159 17 C -0.004 4.004 18 C -0.219 4.219 19 N -0.249 5.249 20 N -0.188 5.188 21 N -0.188 5.188 22 N -0.251 5.251 23 C -0.004 4.004 24 H 0.117 0.883 25 H 0.113 0.887 26 H 0.114 0.886 27 H 0.119 0.881 28 H 0.181 0.819 29 H 0.170 0.830 30 H 0.177 0.823 31 H 0.193 0.807 32 H 0.086 0.914 33 H 0.085 0.915 34 H 0.086 0.914 35 H 0.086 0.914 36 H 0.098 0.902 37 H 0.104 0.896 38 H 0.107 0.893 39 H 0.098 0.902 40 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 5.035 31.161 4.020 31.820 hybrid contribution 0.201 0.496 -1.381 1.481 sum 5.236 31.658 2.639 32.196 Atomic orbital electron populations 1.90708 1.13772 1.87148 1.50640 1.20026 0.87585 0.84184 0.76377 1.21606 0.98928 0.91574 1.04889 1.20476 0.96804 0.86888 1.06525 1.20675 0.99677 1.00015 0.87318 1.21263 0.99260 0.94921 0.94813 1.21507 0.95777 0.95123 0.99045 1.21078 1.00978 1.01069 0.89159 1.23341 0.96239 0.89878 0.98379 1.30688 1.00937 0.85447 0.58663 1.93493 1.79354 1.37843 1.25936 1.94973 1.78003 1.38216 1.29419 1.20566 0.98830 0.94882 0.84712 1.48532 1.07697 1.06105 1.72486 1.22105 0.80449 0.98293 1.01254 1.22677 0.98038 0.92023 1.03181 1.20043 0.93630 0.87504 0.99261 1.24736 1.12334 0.95638 0.89213 1.74562 1.22375 1.05909 1.22005 1.77948 1.20783 1.03691 1.16399 1.77956 1.20965 1.22889 0.97020 1.74630 1.22226 0.96629 1.31611 1.22352 0.96445 0.79419 1.02157 0.88273 0.88671 0.88628 0.88059 0.81877 0.83007 0.82256 0.80725 0.91422 0.91531 0.91414 0.91414 0.90178 0.89593 0.89283 0.90179 0.90710 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.54 -10.52 16.24 5.56 0.09 -10.43 16 2 C 0.53 8.30 7.85 -10.99 -0.09 8.21 16 3 C -0.13 -1.40 4.87 -27.88 -0.14 -1.54 16 4 C -0.07 -0.70 4.62 -27.88 -0.13 -0.82 16 5 C -0.08 -0.58 5.16 -104.37 -0.54 -1.12 16 6 C -0.08 -0.34 9.69 -39.59 -0.38 -0.73 16 7 C -0.10 -0.24 10.04 -39.47 -0.40 -0.64 16 8 C -0.10 -0.37 10.04 -39.63 -0.40 -0.77 16 9 C -0.08 -0.57 6.31 -104.35 -0.66 -1.23 16 10 C 0.26 2.53 9.97 -38.81 -0.39 2.15 16 11 O -0.53 -8.34 17.74 -56.57 -1.00 -9.34 16 12 O -0.47 -7.06 15.05 -56.57 -0.85 -7.91 16 13 C 0.09 0.87 7.74 35.91 0.28 1.15 16 14 N -0.61 -9.93 3.32 -170.38 -0.57 -10.50 16 15 C 0.10 1.35 6.49 -3.06 -0.02 1.33 16 16 C -0.12 -1.99 6.40 -24.89 -0.16 -2.15 16 17 C 0.02 0.38 3.59 -89.50 -0.32 0.06 16 18 C 0.06 1.72 7.01 -156.72 -1.10 0.62 16 19 N -0.38 -11.27 12.19 32.44 0.40 -10.87 16 20 N -0.20 -6.22 13.47 60.35 0.81 -5.41 16 21 N -0.20 -6.28 13.47 60.35 0.81 -5.47 16 22 N -0.39 -11.72 12.43 32.44 0.40 -11.31 16 23 C 0.12 2.35 6.37 -2.41 -0.02 2.34 16 24 H 0.10 1.10 8.14 -51.93 -0.42 0.68 16 25 H 0.09 0.75 8.14 -51.93 -0.42 0.33 16 26 H 0.10 0.85 8.01 -51.93 -0.42 0.44 16 27 H 0.10 1.32 7.29 -51.93 -0.38 0.94 16 28 H 0.16 0.29 8.06 -52.48 -0.42 -0.13 16 29 H 0.15 -0.07 8.06 -52.49 -0.42 -0.49 16 30 H 0.16 0.10 8.06 -52.49 -0.42 -0.33 16 31 H 0.36 4.64 9.30 45.56 0.42 5.06 16 32 H 0.07 0.54 8.14 -51.93 -0.42 0.11 16 33 H 0.07 0.53 8.14 -51.93 -0.42 0.10 16 34 H 0.07 0.77 8.14 -51.93 -0.42 0.34 16 35 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 36 H 0.08 1.20 8.14 -51.93 -0.42 0.78 16 37 H 0.09 1.56 7.98 -51.93 -0.41 1.15 16 38 H 0.09 1.80 8.14 -51.93 -0.42 1.37 16 39 H 0.08 1.73 7.88 -51.93 -0.41 1.32 16 40 H 0.07 1.55 8.04 -51.93 -0.42 1.13 16 LS Contribution 347.86 15.07 5.24 5.24 Total: -1.00 -40.66 347.86 -5.38 -46.04 By element: Atomic # 1 Polarization: 19.37 SS G_CDS: -6.26 Total: 13.10 kcal Atomic # 6 Polarization: 11.30 SS G_CDS: -4.45 Total: 6.85 kcal Atomic # 7 Polarization: -45.41 SS G_CDS: 1.86 Total: -43.56 kcal Atomic # 8 Polarization: -25.91 SS G_CDS: -1.76 Total: -27.68 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -40.66 -5.38 -46.04 kcal The number of atoms in the molecule is 40 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. REAL300020197904.mol2 41 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 202.151 kcal (2) G-P(sol) polarization free energy of solvation -40.664 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.487 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.377 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.041 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.110 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.93 seconds