sulfentrazone_CONF1_gas

Title:	sulfentrazone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362449
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_gas
Cl	-0.891528	3.310564	-0.760989
Cl	4.256878	1.944291	-0.288305
S	3.022108	-2.391958	0.305818
F	-5.200108	-0.727041	-1.323285
F	-4.908527	-2.024039	0.385728
O	-1.422305	-1.367222	-1.234365
O	4.369204	-2.911171	0.322531
O	2.024587	-2.855165	1.243133
N	-1.422090	0.484949	0.188081
N	-3.292669	-0.514458	-0.120889
N	-2.346423	1.163332	0.926795
N	3.223260	-0.736050	0.493869
C	-0.079545	0.877078	0.121600
C	-1.953845	-0.575306	-0.495387
C	-3.460035	0.561931	0.735182
C	2.243561	0.221827	0.277053
C	0.890515	-0.058233	0.436191
C	0.285933	2.150796	-0.298340
C	2.590946	1.518325	-0.113871
C	1.628751	2.474038	-0.381108
C	-4.265056	-1.405161	-0.625707
C	-4.741994	0.959502	1.359492
C	2.346085	-2.559388	-1.337713
H	0.578759	-1.021767	0.812399
H	4.186497	-0.442869	0.399790
H	1.927946	3.464568	-0.692710
H	-3.784287	-2.142443	-1.267968
H	-4.568710	1.838113	1.974809
H	-5.142151	0.166167	1.989633
H	-5.493924	1.202508	0.609597
H	1.375793	-2.070981	-1.411578
H	3.044512	-2.142161	-2.058924
H	2.222949	-3.625998	-1.519268

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	1.716252
Cl2	C19	1.728353
S3	N12	1.678647
S3	O8	1.445050
S3	O7	1.443790
S3	C23	1.785003
F4	C21	1.349364
F5	C21	1.349098
O6	C14	1.206546
N9	C13	1.400219
N9	N11	1.363926
N9	C14	1.368953
N10	C14	1.391546
N10	C21	1.411995
N10	C15	1.385454
N11	C15	1.280051
N12	C16	1.387209
N12	H25	1.011252
C13	C18	1.390065
C13	C17	1.383760
C15	C22	1.480285
C16	C19	1.398000
C16	C17	1.390860
C17	H24	1.080334
C18	C20	1.383653
C19	C20	1.382253
C20	H26	1.080631
C21	H27	1.089598
C22	H28	1.086554
C22	H30	1.089400
C22	H29	1.089304
C23	H32	1.087209
C23	H31	1.088790
C23	H33	1.088936

Total SCF energy

	Value	Units
Total Energy	-2388.31732356	Eh
Nuclear Repulsion	2527.62892003	Eh
Electronic Energy	-4915.94624359	Eh
One Electron Energy	-8314.25230742	Eh
Two Electron Energy	3398.30606383	Eh
Potential Energy	-4770.40905312	Eh
Kinetic Energy	2382.09172957	Eh
Virial Ratio	2.00261350
Dispersion correction	-0.018856260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36335	-0.55134	-0.91469
y	-8.94233	9.88104	0.93871
z	1.49309	-2.19573	-0.70264
μ [Debye]			3.77997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.31732356	Eh
Final Single Point Energy	-2388.33617982
Nuclear Repulsion	2527.62892003	Eh
Dispersion correction	-0.018856260	Eh

Report data

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