pyrasulfotole_CONF6_octanol

Title:	pyrasulfotole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376859
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrasulfotole_CONF6_octanol
S	0.011542	-2.008995	-1.464885
F	4.442291	0.766553	-1.080408
F	4.455416	1.824445	0.789532
F	4.964707	-0.264364	0.732605
O	-1.723314	-1.749449	1.558608
O	-1.393297	-1.633081	-1.599165
O	0.857022	-2.012805	-2.655668
O	-1.039669	2.013644	-0.494572
N	-3.315488	2.143052	-0.228850
N	-4.282285	1.334546	0.277768
C	0.761955	-0.917130	-0.270788
C	0.017800	-0.377087	0.772557
C	-2.378841	0.316853	0.647618
C	-1.435168	-0.692891	1.017356
C	-3.760979	0.250840	0.820846
C	2.094011	-0.584064	-0.455721
C	-2.090855	1.540885	-0.072816
C	2.703154	0.294474	0.427221
C	0.654686	0.474072	1.664461
C	1.987512	0.808467	1.499799
C	-4.612966	-0.775583	1.460191
C	0.106946	-3.614843	-0.717257
C	-3.644546	3.291791	-1.026266
C	4.141356	0.659324	0.218083
H	2.643967	-0.999325	-1.290056
H	0.097350	0.903663	2.486986
H	-5.252050	1.622279	0.268844
H	2.446980	1.485600	2.207205
H	-5.665205	-0.498339	1.412655
H	-4.337516	-0.908599	2.505804
H	-4.487389	-1.737401	0.963846
H	1.150577	-3.879745	-0.557991
H	-0.432068	-3.617195	0.227212
H	-0.351614	-4.322766	-1.409097
H	-2.717739	3.809369	-1.256807
H	-4.289392	3.973276	-0.472517
H	-4.130957	3.007260	-1.960108

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C22	1.773921
S1	O7	1.460416
S1	C11	1.783580
S1	O6	1.460450
F2	C24	1.337213
F3	C24	1.335176
F4	C24	1.340089
O5	C14	1.221596
O8	C17	1.227343
N9	N10	1.358323
N9	C17	1.373564
N9	C23	1.436577
N10	H27	1.011590
N10	C15	1.319512
C11	C12	1.390677
C11	C16	1.385463
C12	C19	1.387656
C12	C14	1.506909
C13	C14	1.430667
C13	C15	1.394515
C13	C17	1.449212
C15	C21	1.479253
C16	H25	1.082131
C16	C18	1.386532
C18	C20	1.388076
C18	C24	1.498426
C19	C20	1.383965
C19	H26	1.082460
C20	H28	1.081685
C21	H30	1.089437
C21	H29	1.089188
C21	H31	1.089597
C22	H33	1.087457
C22	H32	1.088441
C22	H34	1.090906
C23	H36	1.089443
C23	H35	1.086281
C23	H37	1.090694

Solvation input


CPCM Dielectric	-0.06070828Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1649.62354122	Eh
Nuclear Repulsion	2404.66726056	Eh
Electronic Energy	-4054.29080178	Eh
One Electron Energy	-7051.03574555	Eh
Two Electron Energy	2996.74494377	Eh
Potential Energy	-3293.58499013	Eh
Kinetic Energy	1643.96144891	Eh
Virial Ratio	2.00344418
Dispersion correction	-0.020492383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.04575	32.78367	-4.26208
y	-2.73134	3.60657	0.87523
z	2.88167	-0.71868	2.16299
μ [Debye]			12.35060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62354122	Eh
Final Single Point Energy	-1649.6440336
CPCM Dielectric	-0.06070828	Eh
Nuclear Repulsion	2404.66726056	Eh
Dispersion correction	-0.020492383	Eh

Report data

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