diclosulam_CONF82_water

Title:	diclosulam_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430413
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF82_water
Cl	-4.126879	-1.241614	1.835572
Cl	-0.747904	1.723156	-1.150699
S	-1.374212	-2.016467	-0.460733
F	4.916073	0.901402	-2.771399
O	2.754383	0.874191	1.206664
O	-1.327819	-2.475635	0.908186
O	-1.737309	-2.892970	-1.550546
N	1.917228	-0.268967	-0.518592
N	-2.400010	-0.723493	-0.529762
N	0.859662	-0.730998	0.152913
N	0.757531	-1.340437	-2.032191
N	3.874184	0.905502	-0.804291
C	0.226063	-1.339919	-0.811140
C	1.859339	-0.642018	-1.836278
C	2.903373	0.536940	-0.034172
C	-2.343776	0.263703	0.474299
C	2.909089	-0.251692	-2.679644
C	-3.071297	0.104782	1.654992
C	-1.585110	1.428343	0.330884
C	3.866349	0.499012	-2.074221
C	3.689397	1.802349	1.807292
C	-2.992506	1.034180	2.678957
C	-1.505738	2.372344	1.339234
C	-2.199158	2.157405	2.518760
C	3.146851	2.158093	3.164430
H	-2.639954	-0.429515	-1.473548
H	2.938467	-0.531299	-3.721450
H	4.665597	1.321533	1.874613
H	3.774989	2.682588	1.170115
H	-3.554093	0.886190	3.590595
H	-0.906175	3.262112	1.208632
H	-2.132159	2.882817	3.317823
H	3.042644	1.280216	3.801349
H	3.841539	2.842326	3.650094
H	2.181037	2.657617	3.090553

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	1.720362
Cl2	C19	1.727112
S3	O6	1.444620
S3	O7	1.444918
S3	C13	1.772395
S3	N9	1.651911
F4	C20	1.322836
O5	C15	1.294454
O5	C21	1.447923
N8	N10	1.335229
N8	C15	1.362582
N8	C14	1.370699
N9	C16	1.409204
N9	H26	1.017216
N10	C13	1.304466
N11	C14	1.319148
N11	C13	1.331700
N12	C20	1.333423
N12	C15	1.292825
C14	C17	1.401997
C16	C19	1.397329
C16	C18	1.395915
C17	H27	1.079075
C17	C20	1.358838
C18	C22	1.385097
C19	C23	1.383549
C21	H29	1.090019
C21	H28	1.090267
C21	C25	1.504239
C22	C24	1.384449
C22	H30	1.080909
C23	C24	1.385031
C23	H31	1.080842
C24	H32	1.081302
C25	H35	1.089853
C25	H34	1.089328
C25	H33	1.089584

Solvation input


CPCM Dielectric	-0.04643433Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40458924	Eh
Nuclear Repulsion	2878.27787588	Eh
Electronic Energy	-5297.68246513	Eh
One Electron Energy	-9052.00151845	Eh
Two Electron Energy	3754.31905333	Eh
Potential Energy	-4832.41928954	Eh
Kinetic Energy	2413.01470030	Eh
Virial Ratio	2.00264809
Dispersion correction	-0.020726413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.39945	-10.68265	1.71679
y	14.22531	-10.04994	4.17537
z	17.01293	-15.85902	1.15390
μ [Debye]			11.84396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40458924	Eh
Final Single Point Energy	-2419.42531566
CPCM Dielectric	-0.04643433	Eh
Nuclear Repulsion	2878.27787588	Eh
Dispersion correction	-0.020726413	Eh

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