diclosulam_CONF68_gas

Title:	diclosulam_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430478
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_CONF68_gas
Cl	-0.166310	-0.526739	2.118990
Cl	-4.596237	0.269267	-0.859645
S	-1.499614	-1.563197	-1.407760
F	5.488309	-0.992837	0.766661
O	2.426568	2.033465	-0.607282
O	-1.615562	-2.974380	-1.651388
O	-1.955339	-0.545114	-2.312589
N	1.886733	-0.145859	-0.596642
N	-2.234214	-1.293901	0.072297
N	0.636950	0.018687	-1.049332
N	1.060729	-2.170440	-0.635112
N	3.982394	0.502322	0.094729
C	0.210240	-1.218778	-1.044338
C	2.141468	-1.479460	-0.350345
C	2.812856	0.819383	-0.353340
C	-2.335854	0.006015	0.594470
C	3.417424	-1.830119	0.129065
C	-1.435214	0.496704	1.543245
C	-3.384277	0.844171	0.204688
C	4.263821	-0.782727	0.316907
C	3.334190	3.113386	-0.321792
C	-1.547159	1.770750	2.069030
C	-3.491503	2.132605	0.705087
C	-2.571516	2.591569	1.630394
C	3.323991	3.481349	1.144316
H	-2.048636	-2.037062	0.735393
H	3.680862	-2.855871	0.331359
H	4.337259	2.849869	-0.658353
H	2.964943	3.932189	-0.935510
H	-0.838193	2.113884	2.808783
H	-4.305556	2.763750	0.378750
H	-2.663293	3.593326	2.027155
H	2.317349	3.721930	1.484505
H	3.727814	2.683615	1.765338
H	3.946369	4.363654	1.294314

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	1.728883
Cl2	C19	1.712357
S3	N9	1.674134
S3	C13	1.781657
S3	O7	1.436278
S3	O6	1.436745
F4	C20	1.321286
O5	C15	1.299115
O5	C21	1.439275
N8	N10	1.339388
N8	C15	1.359629
N8	C14	1.379871
N9	H26	1.013126
N9	C16	1.404556
N10	C13	1.308979
N11	C14	1.313980
N11	C13	1.340320
N12	C15	1.291941
N12	C20	1.334135
C14	C17	1.407430
C16	C19	1.397722
C16	C18	1.397176
C17	C20	1.359670
C17	H27	1.078188
C18	C22	1.382814
C19	C23	1.386347
C21	C25	1.511613
C21	H28	1.090349
C21	H29	1.087856
C22	C24	1.383999
C22	H30	1.080559
C23	C24	1.383191
C23	H31	1.080519
C24	H32	1.081369
C25	H34	1.088633
C25	H33	1.089466
C25	H35	1.090099

Total SCF energy

	Value	Units
Total Energy	-2419.37435844	Eh
Nuclear Repulsion	2877.52090062	Eh
Electronic Energy	-5296.89525906	Eh
One Electron Energy	-9049.87733743	Eh
Two Electron Energy	3752.98207837	Eh
Potential Energy	-4832.37648257	Eh
Kinetic Energy	2413.00212413	Eh
Virial Ratio	2.00264079
Dispersion correction	-0.020910381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62499	-10.26625	1.35874
y	21.15779	-18.93507	2.22272
z	6.28032	-4.49283	1.78749
μ [Debye]			8.03054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37435844	Eh
Final Single Point Energy	-2419.39526882
Nuclear Repulsion	2877.52090062	Eh
Dispersion correction	-0.020910381	Eh

Report data

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