sulfentrazone_CONF1_octanol

Title:	sulfentrazone_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362444
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H10Cl2F2N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
sulfentrazone_CONF1_octanol
Cl	-0.923469	3.240142	-0.861253
Cl	4.223013	1.928547	-0.258723
S	3.081582	-2.387293	0.316331
F	-5.341349	-0.617488	-1.237738
F	-4.990207	-1.974199	0.409277
O	-1.548130	-1.343485	-1.325727
O	4.437405	-2.875661	0.482020
O	2.023569	-2.913736	1.159225
N	-1.462112	0.457213	0.147546
N	-3.366834	-0.481316	-0.127620
N	-2.345267	1.139760	0.934790
N	3.203839	-0.742354	0.569788
C	-0.111724	0.825338	0.064895
C	-2.045218	-0.562602	-0.543119
C	-3.481966	0.573799	0.762781
C	2.211902	0.190632	0.280276
C	0.857363	-0.102939	0.405709
C	0.258112	2.093636	-0.367673
C	2.558684	1.483684	-0.124257
C	1.598186	2.429177	-0.431606
C	-4.382141	-1.337918	-0.615547
C	-4.731659	0.988228	1.435414
C	2.583499	-2.567339	-1.377179
H	0.537822	-1.063060	0.785179
H	4.163780	-0.417443	0.528186
H	1.897113	3.417893	-0.752164
H	-3.961910	-2.067260	-1.306228
H	-4.524184	1.855479	2.057846
H	-5.125275	0.195885	2.071589
H	-5.503587	1.260337	0.715900
H	1.601505	-2.124205	-1.536415
H	3.322601	-2.098766	-2.023699
H	2.530124	-3.636079	-1.586688

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.718788
Cl2	C19	1.727997
S3	N12	1.668835
S3	O8	1.451552
S3	O7	1.450590
S3	C23	1.774395
F4	C21	1.351377
F5	C21	1.350875
O6	C14	1.212167
N9	C13	1.402104
N9	N11	1.365865
N9	C14	1.362737
N10	C14	1.387774
N10	C21	1.415164
N10	C15	1.385401
N11	C15	1.281399
N12	C16	1.392199
N12	H25	1.014290
C13	C18	1.390134
C13	C17	1.384551
C15	C22	1.478485
C16	C19	1.398531
C16	C17	1.391651
C17	H24	1.080711
C18	C20	1.382922
C19	C20	1.382381
C20	H26	1.081515
C21	H27	1.088841
C22	H28	1.087470
C22	H30	1.089778
C22	H29	1.089706
C23	H32	1.088035
C23	H31	1.089053
C23	H33	1.090389

Solvation input


CPCM Dielectric	-0.03537633Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2388.34443328	Eh
Nuclear Repulsion	2520.20975015	Eh
Electronic Energy	-4908.55418344	Eh
One Electron Energy	-8299.36124084	Eh
Two Electron Energy	3390.80705741	Eh
Potential Energy	-4770.34675889	Eh
Kinetic Energy	2382.00232561	Eh
Virial Ratio	2.00266251
Dispersion correction	-0.018688742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59457	-1.56533	-0.97076
y	-8.85864	10.18120	1.32256
z	1.62185	-2.66113	-1.03928
μ [Debye]			4.93637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.34443328	Eh
Final Single Point Energy	-2388.36312202
CPCM Dielectric	-0.03537633	Eh
Nuclear Repulsion	2520.20975015	Eh
Dispersion correction	-0.018688742	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License