diclosulam_CONF62_gas

Title:	diclosulam_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430482
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_CONF62_gas
Cl	-0.730267	2.006411	0.966918
Cl	-4.649830	-1.459411	-0.323363
S	-1.191484	-1.851745	0.511777
F	5.187502	1.547315	1.734324
O	3.086575	0.229841	-2.048887
O	-1.177081	-2.868883	1.527375
O	-1.539846	-2.080645	-0.863870
N	2.142859	-0.194696	-0.060860
N	-2.171957	-0.629552	1.073586
N	1.047964	-0.788627	-0.558311
N	0.989343	-0.753884	1.709054
N	4.169358	0.891892	-0.136266
C	0.415910	-1.092168	0.543328
C	2.099203	-0.172177	1.318704
C	3.184202	0.331768	-0.758080
C	-2.705955	0.333179	0.204764
C	3.169234	0.436835	1.999606
C	-2.140419	1.600743	0.058744
C	-3.866709	0.051911	-0.520672
C	4.143808	0.941571	1.197062
C	4.184346	0.677381	-2.864195
C	-2.693191	2.554607	-0.777304
C	-4.418454	0.990820	-1.377548
C	-3.828053	2.236124	-1.502823
C	5.283575	-0.357333	-2.932378
H	-1.994422	-0.362467	2.033985
H	3.195834	0.490421	3.076068
H	3.733395	0.836409	-3.841400
H	4.556448	1.631930	-2.490931
H	-2.234185	3.529055	-0.862344
H	-5.312148	0.746670	-1.933514
H	-4.262258	2.970866	-2.166853
H	6.041122	-0.027061	-3.643213
H	5.772140	-0.493542	-1.968961
H	4.901230	-1.318189	-3.274871

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	1.725652
Cl2	C19	1.713565
S3	C13	1.778108
S3	O7	1.437413
S3	O6	1.437434
S3	N9	1.664546
F4	C20	1.320937
O5	C15	1.298500
O5	C21	1.438791
N8	C15	1.359292
N8	C14	1.380438
N8	N10	1.341271
N9	C16	1.402447
N9	H26	1.012531
N10	C13	1.305848
N11	C14	1.312458
N11	C13	1.342452
N12	C15	1.292642
N12	C20	1.334498
C14	C17	1.406943
C16	C18	1.395662
C16	C19	1.397397
C17	C20	1.359643
C17	H27	1.078123
C18	C22	1.383615
C19	C23	1.385716
C21	H29	1.090390
C21	H28	1.087923
C21	C25	1.511154
C22	H30	1.080494
C22	C24	1.384096
C23	H31	1.080461
C23	C24	1.383853
C24	H32	1.081349
C25	H34	1.088770
C25	H33	1.090066
C25	H35	1.089373

Total SCF energy

	Value	Units
Total Energy	-2419.37541397	Eh
Nuclear Repulsion	2817.23947075	Eh
Electronic Energy	-5236.61488471	Eh
One Electron Energy	-8929.62339548	Eh
Two Electron Energy	3693.00851077	Eh
Potential Energy	-4832.38992230	Eh
Kinetic Energy	2413.01450833	Eh
Virial Ratio	2.00263608
Dispersion correction	-0.019631797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.84517	-14.76423	1.08094
y	5.26252	-3.06040	2.20212
z	-16.60960	15.63456	-0.97505
μ [Debye]			6.70982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37541397	Eh
Final Single Point Energy	-2419.39504576
Nuclear Repulsion	2817.23947075	Eh
Dispersion correction	-0.019631797	Eh

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