diclosulam_CONF114_gas

Title:	diclosulam_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430491
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_CONF114_gas
Cl	-4.300767	-1.337982	1.435264
Cl	-0.773825	1.900229	-1.048009
S	-1.384780	-1.935960	-0.616094
F	5.071186	0.897161	-2.660449
O	2.988575	0.584231	1.336595
O	-1.436090	-2.399071	0.742898
O	-1.673886	-2.748705	-1.765385
N	1.988951	-0.264618	-0.490088
N	-2.389633	-0.608903	-0.728489
N	0.907027	-0.740714	0.141756
N	0.770509	-1.125206	-2.089500
N	4.044016	0.753841	-0.688109
C	0.233985	-1.234882	-0.866449
C	1.904273	-0.508438	-1.845894
C	3.054893	0.381098	0.055001
C	-2.480038	0.316454	0.322253
C	2.977952	-0.103668	-2.659641
C	-3.324778	0.069486	1.408017
C	-1.775935	1.522261	0.308333
C	3.998930	0.502370	-1.998072
C	4.082498	1.279725	1.962418
C	-3.422571	0.973063	2.454445
C	-1.884878	2.443472	1.334322
C	-2.700463	2.152594	2.414439
C	3.740750	1.442112	3.421581
H	-2.475496	-0.251264	-1.672018
H	2.977195	-0.283367	-3.722713
H	4.999406	0.703776	1.823863
H	4.222707	2.244783	1.471782
H	-4.075330	0.754783	3.287426
H	-1.333432	3.371460	1.288502
H	-2.785619	2.860283	3.227661
H	4.550514	1.975071	3.919020
H	2.826565	2.018573	3.557101
H	3.618371	0.479617	3.915950

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	1.712969
Cl2	C19	1.728221
S3	O6	1.436650
S3	O7	1.437013
S3	C13	1.781737
S3	N9	1.668365
F4	C20	1.320733
O5	C21	1.439456
O5	C15	1.299286
N8	C15	1.360259
N8	N10	1.340319
N8	C14	1.380155
N9	C16	1.403039
N9	H26	1.012682
N10	C13	1.309070
N11	C14	1.313456
N11	C13	1.340052
N12	C20	1.334644
N12	C15	1.292097
C14	C17	1.406702
C16	C19	1.396397
C16	C18	1.397663
C17	C20	1.359173
C17	H27	1.078153
C18	C22	1.386011
C19	C23	1.383167
C21	C25	1.507421
C21	H28	1.091620
C21	H29	1.091659
C22	C24	1.383595
C22	H30	1.080554
C23	C24	1.384356
C23	H31	1.080442
C24	H32	1.081390
C25	H33	1.089591
C25	H34	1.089223
C25	H35	1.088932

Total SCF energy

	Value	Units
Total Energy	-2419.37586574	Eh
Nuclear Repulsion	2843.32199355	Eh
Electronic Energy	-5262.69785929	Eh
One Electron Energy	-8981.64184170	Eh
Two Electron Energy	3718.94398242	Eh
Potential Energy	-4832.37379079	Eh
Kinetic Energy	2412.99792505	Eh
Virial Ratio	2.00264316
Dispersion correction	-0.019765252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78537	-12.54766	1.23770
y	11.42201	-8.91729	2.50473
z	18.16494	-17.01737	1.14757
μ [Debye]			7.67712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37586574	Eh
Final Single Point Energy	-2419.39563099
Nuclear Repulsion	2843.32199355	Eh
Dispersion correction	-0.019765252	Eh

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