diclosulam_CONF87_gas

Title:	diclosulam_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430467
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_CONF87_gas
Cl	-4.481466	-0.172254	1.805671
Cl	-0.734416	-0.251394	-2.074673
S	-1.016344	-1.326908	1.653005
F	4.010600	3.227041	-1.131203
O	3.847507	-1.273867	-0.744303
O	-1.537334	-0.510499	2.712572
O	-0.651686	-2.710570	1.803700
N	2.143370	-0.041881	0.044867
N	-2.102999	-1.290295	0.380280
N	1.416306	-1.075317	0.494136
N	0.366423	0.892136	0.909895
N	3.933668	1.006601	-0.953182
C	0.383088	-0.446380	0.991814
C	1.497775	1.151293	0.296710
C	3.353079	-0.084406	-0.575924
C	-2.589352	-0.069268	-0.118082
C	2.125299	2.342079	-0.111213
C	-3.677209	0.564446	0.485787
C	-2.039359	0.530798	-1.253255
C	3.329415	2.173499	-0.718107
C	5.130339	-1.388605	-1.386488
C	-4.153757	1.773711	0.002899
C	-2.521819	1.722380	-1.759834
C	-3.572855	2.349059	-1.112485
C	5.519235	-2.844673	-1.357933
H	-1.889195	-1.998792	-0.311750
H	1.671424	3.304882	0.060104
H	5.052236	-1.010322	-2.407703
H	5.855576	-0.766957	-0.858798
H	-4.989343	2.250023	0.495230
H	-2.075083	2.154237	-2.643883
H	-3.952889	3.287552	-1.491991
H	6.484765	-2.965192	-1.848028
H	5.611738	-3.213685	-0.337578
H	4.795328	-3.464663	-1.884679

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	1.712206
Cl2	C19	1.728996
S3	C13	1.780706
S3	O6	1.435492
S3	O7	1.438821
S3	N9	1.673914
F4	C20	1.320838
O5	C21	1.439175
O5	C15	1.299087
N8	C14	1.379812
N8	C15	1.360362
N8	N10	1.341065
N9	H26	1.013206
N9	C16	1.405635
N10	C13	1.307970
N11	C13	1.341124
N11	C14	1.312675
N12	C20	1.334928
N12	C15	1.292170
C14	C17	1.406470
C16	C19	1.396850
C16	C18	1.396311
C17	H27	1.078119
C17	C20	1.358909
C18	C22	1.386579
C19	C23	1.381759
C21	H29	1.091271
C21	C25	1.507378
C21	H28	1.091823
C22	H30	1.080494
C22	C24	1.382951
C23	H31	1.080563
C23	C24	1.384364
C24	H32	1.081305
C25	H34	1.088968
C25	H33	1.089480
C25	H35	1.088986

Total SCF energy

	Value	Units
Total Energy	-2419.37531881	Eh
Nuclear Repulsion	2839.56097645	Eh
Electronic Energy	-5258.93629527	Eh
One Electron Energy	-8974.17190565	Eh
Two Electron Energy	3715.23561039	Eh
Potential Energy	-4832.38407436	Eh
Kinetic Energy	2413.00875554	Eh
Virial Ratio	2.00263843
Dispersion correction	-0.020037323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.68206	-17.47738	1.20468
y	-4.94912	5.81493	0.86581
z	-9.16734	6.99591	-2.17143
μ [Debye]			6.68449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37531881	Eh
Final Single Point Energy	-2419.39535614
Nuclear Repulsion	2839.56097645	Eh
Dispersion correction	-0.020037323	Eh

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