Wall clock time and date at job start Mon Jan 13 2020 17:51:43 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 1.50699 * 120.00421 * 2 1 4 4 C 1.53001 * 109.46744 * 0.02562 * 3 2 1 5 5 O 1.42664 * 109.49929 * 294.88926 * 4 3 2 6 Xx 1.42108 * 108.79534 * 240.01505 * 5 4 3 7 6 O 1.41997 * 126.47878 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.04171 * 0.02562 * 6 5 4 9 8 C 1.39053 * 132.97554 * 179.97438 * 8 6 5 10 9 C 1.38115 * 119.70818 * 180.02562 * 9 8 6 11 10 C 1.38346 * 120.05756 * 359.97352 * 10 9 8 12 11 C 1.38407 * 120.38415 * 0.02562 * 11 10 9 13 12 C 1.37938 * 120.07244 * 0.02562 * 12 11 10 14 13 N 1.34779 * 119.99686 * 180.02562 * 2 1 3 15 14 C 1.39939 * 120.00308 * 5.27640 * 14 2 1 16 15 C 1.38918 * 120.01310 * 213.35701 * 15 14 2 17 16 C 1.38212 * 120.16398 * 179.97438 * 16 15 14 18 17 C 1.38055 * 120.19140 * 359.74195 * 17 16 15 19 18 C 1.39349 * 120.02104 * 0.51017 * 18 17 16 20 19 C 1.48491 * 120.08113 * 179.76598 * 19 18 17 21 20 N 1.32850 * 126.65717 * 359.72451 * 20 19 18 22 21 N 1.28922 * 107.54919 * 179.97438 * 21 20 19 23 22 N 1.28733 * 109.11152 * 359.97438 * 22 21 20 24 23 N 1.28929 * 109.10707 * 0.02562 * 23 22 21 25 24 C 1.38699 * 120.01396 * 33.32689 * 15 14 2 26 25 H 1.09001 * 109.46940 * 120.00008 * 3 2 1 27 26 H 1.08999 * 109.47058 * 240.00150 * 3 2 1 28 27 H 1.08996 * 109.50168 * 54.92577 * 4 3 2 29 28 H 0.96700 * 113.99616 * 0.04075 * 7 6 5 30 29 H 1.07997 * 120.14649 * 359.97438 * 9 8 6 31 30 H 1.07997 * 119.96561 * 179.97438 * 10 9 8 32 31 H 1.07998 * 119.80616 * 180.02562 * 11 10 9 33 32 H 1.08002 * 119.96813 * 179.97438 * 12 11 10 34 33 H 0.97006 * 120.00229 * 185.27206 * 14 2 1 35 34 H 1.08001 * 119.92189 * 359.97438 * 16 15 14 36 35 H 1.07998 * 119.90285 * 180.02562 * 17 16 15 37 36 H 1.07999 * 119.98696 * 180.27754 * 18 17 16 38 37 H 1.08005 * 120.09205 * 0.05231 * 25 15 14 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 1.9664 1.3050 0.0000 4 6 0.9721 2.4680 0.0006 5 8 0.2320 2.4624 -1.2190 6 8 -0.0952 4.0796 -3.1459 7 6 1.4352 4.5359 -1.0052 8 6 2.0006 5.7979 -1.1518 9 6 2.8456 6.2871 -0.1750 10 6 3.1266 5.5237 0.9440 11 6 2.5655 4.2672 1.0932 12 6 1.7210 3.7678 0.1236 13 7 1.8866 -1.1673 -0.0005 14 6 1.1914 -2.3765 -0.1125 15 6 1.6618 -3.5112 0.5365 16 6 0.9773 -4.7070 0.4284 17 6 -0.1803 -4.7792 -0.3205 18 6 -0.6563 -3.6472 -0.9791 19 6 -1.8983 -3.7246 -1.7892 20 7 -2.6546 -4.7999 -1.9807 21 7 -3.6371 -4.4539 -2.7404 22 7 -3.5255 -3.2047 -3.0310 23 7 -2.4695 -2.7318 -2.4623 24 6 0.0320 -2.4426 -0.8710 25 1 2.5930 1.3627 0.8900 26 1 2.5930 1.3627 -0.8900 27 1 0.2873 2.3607 0.8417 28 1 -0.6777 3.4168 -3.5415 29 1 1.7806 6.3924 -2.0262 30 1 3.2872 7.2665 -0.2849 31 1 3.7875 5.9104 1.7056 32 1 2.7898 3.6768 1.9693 33 1 2.8536 -1.1692 0.0767 34 1 2.5646 -3.4588 1.1269 35 1 1.3465 -5.5864 0.9351 36 1 -0.7149 -5.7143 -0.3990 37 1 -0.3352 -1.5617 -1.3766 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 REAL300019650445.mol2 38 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 17:51:43 Heat of formation + Delta-G solvation = 198.420780 kcal Electronic energy + Delta-G solvation = -27325.619728 eV Core-core repulsion = 23112.495511 eV Total energy + Delta-G solvation = -4213.124217 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.116 amu Computer time = 3.14 seconds Orbital eigenvalues (eV) -40.94136 -40.49711 -39.96009 -38.04340 -35.90201 -34.50506 -32.11918 -31.94066 -31.43250 -31.02749 -30.74211 -30.44247 -28.74563 -28.02371 -24.88771 -23.09961 -22.86487 -22.38958 -21.23923 -20.39532 -19.77450 -19.63267 -17.63207 -17.15503 -16.57101 -16.38679 -15.62340 -15.54767 -15.44511 -14.81577 -14.59807 -14.36627 -14.17558 -14.00655 -13.93291 -13.55758 -13.49190 -13.35501 -13.04292 -12.90808 -12.35715 -12.02447 -11.88817 -11.72525 -11.16093 -10.95818 -10.55463 -10.20855 -10.12131 -10.07112 -9.99470 -9.65620 -9.39378 -8.88228 -8.85929 -8.84581 -8.30147 -8.28682 -7.73476 -7.07698 -5.63620 -2.08446 0.19650 0.25255 1.71316 1.93916 2.64117 2.83070 3.13942 3.65977 3.79250 4.04981 4.08242 4.22869 4.25869 4.53944 4.61083 4.65479 4.85680 4.88370 4.97331 5.02586 5.14602 5.25017 5.29628 5.39731 5.41283 5.48386 5.63156 5.65531 5.68626 5.93469 5.98534 6.16439 6.27231 6.49588 6.72674 6.79697 6.95084 7.11193 7.34123 7.56481 7.57668 7.74679 8.03169 8.09434 8.34206 8.63099 11.39625 Molecular weight = 323.12amu Principal moments of inertia in cm(-1) A = 0.016161 B = 0.003155 C = 0.002692 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1732.108214 B = 8872.361073 C =10397.422468 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.492 6.492 2 C 0.507 3.493 3 C -0.155 4.155 4 C 0.127 3.873 5 O -0.364 6.364 6 O -0.574 6.574 7 C 0.233 3.767 8 C -0.123 4.123 9 C -0.084 4.084 10 C -0.108 4.108 11 C -0.095 4.095 12 C -0.076 4.076 13 N -0.675 5.675 14 C 0.137 3.863 15 C -0.163 4.163 16 C -0.106 4.106 17 C -0.118 4.118 18 C 0.064 3.936 19 C 0.079 3.921 20 N -0.371 5.371 21 N -0.193 5.193 22 N -0.192 5.192 23 N -0.362 5.362 24 C -0.102 4.102 25 H 0.099 0.901 26 H 0.103 0.897 27 H 0.103 0.897 28 H 0.357 0.643 29 H 0.163 0.837 30 H 0.158 0.842 31 H 0.149 0.851 32 H 0.158 0.842 33 H 0.405 0.595 34 H 0.117 0.883 35 H 0.122 0.878 36 H 0.129 0.871 37 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.401 20.789 13.091 34.626 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 -0.364 6.364 2 C 0.293 3.707 3 C -0.196 4.196 4 C 0.063 3.937 5 O -0.302 6.302 6 O -0.406 6.406 7 C 0.216 3.784 8 C -0.141 4.141 9 C -0.101 4.101 10 C -0.125 4.125 11 C -0.113 4.113 12 C -0.077 4.077 13 N -0.321 5.321 14 C 0.044 3.956 15 C -0.184 4.184 16 C -0.124 4.124 17 C -0.139 4.139 18 C 0.060 3.940 19 C -0.199 4.199 20 N -0.237 5.237 21 N -0.184 5.184 22 N -0.183 5.183 23 N -0.227 5.227 24 C -0.124 4.124 25 H 0.117 0.883 26 H 0.121 0.879 27 H 0.120 0.880 28 H 0.194 0.806 29 H 0.180 0.820 30 H 0.176 0.824 31 H 0.167 0.833 32 H 0.176 0.824 33 H 0.240 0.760 34 H 0.135 0.865 35 H 0.140 0.860 36 H 0.147 0.853 37 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 22.775 21.208 12.509 33.540 hybrid contribution 0.565 -0.564 -0.118 0.807 sum 23.340 20.644 12.391 33.533 Atomic orbital electron populations 1.90867 1.13503 1.86839 1.45164 1.20545 0.88593 0.84953 0.76575 1.22278 0.99576 0.92822 1.04894 1.20098 0.92284 0.86881 0.94426 1.95073 1.61005 1.44934 1.29236 1.93430 1.70723 1.37051 1.39421 1.31162 0.82350 0.90444 0.74397 1.21660 0.96735 0.93544 1.02146 1.21215 0.96603 1.00771 0.91547 1.21458 0.99345 0.93517 0.98223 1.21124 0.95334 0.96469 0.98365 1.23017 0.98042 0.95780 0.90869 1.43429 1.10160 1.04488 1.74035 1.17512 0.94877 0.85112 0.98145 1.20666 1.02227 0.92788 1.02738 1.20726 0.95312 0.96911 0.99494 1.21198 0.96299 0.98680 0.97699 1.17508 0.90547 0.92524 0.93436 1.23699 0.99856 0.89900 1.06402 1.74822 1.03870 1.27931 1.17105 1.77900 1.18209 1.08512 1.13817 1.77943 1.13481 1.04892 1.22015 1.74935 1.05875 1.29350 1.12535 1.21188 0.94530 0.98665 0.98047 0.88299 0.87905 0.88012 0.80581 0.81981 0.82445 0.83316 0.82408 0.76026 0.86489 0.85983 0.85292 0.83985 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 33. 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 -10.71 13.11 -8.78 -0.12 -10.82 16 2 C 0.51 7.99 7.45 -10.98 -0.08 7.90 16 3 C -0.16 -1.62 5.39 -27.88 -0.15 -1.77 16 4 C 0.13 1.60 3.12 -27.97 -0.09 1.51 16 5 O -0.36 -6.78 13.93 -63.49 -0.88 -7.67 16 6 O -0.57 -10.33 18.54 -56.57 -1.05 -11.38 16 7 C 0.23 2.35 10.28 -38.81 -0.40 1.95 16 8 C -0.12 -0.73 10.09 -39.32 -0.40 -1.13 16 9 C -0.08 -0.22 10.04 -39.59 -0.40 -0.62 16 10 C -0.11 -0.23 10.04 -39.48 -0.40 -0.63 16 11 C -0.10 -0.37 10.04 -39.63 -0.40 -0.77 16 12 C -0.08 -0.63 5.56 -104.35 -0.58 -1.21 16 13 N -0.68 -9.43 5.34 -9.89 -0.05 -9.49 16 14 C 0.14 2.47 6.28 -83.73 -0.53 1.95 16 15 C -0.16 -2.52 9.95 -39.34 -0.39 -2.91 16 16 C -0.11 -1.76 10.03 -39.66 -0.40 -2.16 16 17 C -0.12 -2.52 9.70 -39.24 -0.38 -2.90 16 18 C 0.06 1.64 5.87 -104.92 -0.62 1.02 16 19 C 0.08 2.46 7.93 -156.43 -1.24 1.22 16 20 N -0.37 -11.99 12.15 32.14 0.39 -11.60 16 21 N -0.19 -6.52 13.45 60.35 0.81 -5.71 16 22 N -0.19 -6.58 13.45 60.35 0.81 -5.76 16 23 N -0.36 -12.10 12.15 32.14 0.39 -11.71 16 24 C -0.10 -2.40 8.30 -39.07 -0.32 -2.73 16 25 H 0.10 0.56 8.14 -51.93 -0.42 0.14 16 26 H 0.10 0.98 8.14 -51.93 -0.42 0.56 16 27 H 0.10 1.34 7.95 -51.93 -0.41 0.93 16 28 H 0.36 5.93 9.30 45.56 0.42 6.35 16 29 H 0.16 0.80 8.06 -52.49 -0.42 0.37 16 30 H 0.16 -0.07 8.06 -52.49 -0.42 -0.49 16 31 H 0.15 -0.11 8.06 -52.49 -0.42 -0.54 16 32 H 0.16 0.21 8.06 -52.49 -0.42 -0.21 16 33 H 0.40 3.66 8.82 -40.82 -0.36 3.30 16 34 H 0.12 1.33 8.06 -52.49 -0.42 0.91 16 35 H 0.12 1.58 8.06 -52.49 -0.42 1.16 16 36 H 0.13 2.76 7.88 -52.49 -0.41 2.35 16 37 H 0.14 3.80 6.24 -52.48 -0.33 3.47 16 LS Contribution 337.02 15.07 5.08 5.08 Total: -1.00 -46.15 337.02 -5.85 -52.01 By element: Atomic # 1 Polarization: 22.77 SS G_CDS: -4.47 Total: 18.30 kcal Atomic # 6 Polarization: 5.51 SS G_CDS: -6.76 Total: -1.25 kcal Atomic # 7 Polarization: -46.62 SS G_CDS: 2.35 Total: -44.26 kcal Atomic # 8 Polarization: -27.82 SS G_CDS: -2.05 Total: -29.87 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -46.15 -5.85 -52.01 kcal The number of atoms in the molecule is 37 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. REAL300019650445.mol2 38 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 250.428 kcal (2) G-P(sol) polarization free energy of solvation -46.153 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.275 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.854 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.007 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.421 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.14 seconds