diclosulam_CONF2_gas

Title:	diclosulam_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430490
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_CONF2_gas
Cl	-0.879213	-0.759008	-1.781748
Cl	-4.833086	1.183749	1.304049
S	-1.042362	0.476756	1.544859
F	5.384362	2.152568	-1.561321
O	3.815490	-1.592391	0.435631
O	-1.090344	1.472716	2.586412
O	-1.305775	-0.921297	1.757871
N	2.480423	0.200558	0.253977
N	-2.032045	1.011553	0.309391
N	1.418587	-0.359450	0.853080
N	0.968474	1.779648	0.250148
N	4.620416	0.298710	-0.586430
C	0.567393	0.629127	0.809994
C	2.198389	1.501160	-0.113676
C	3.690656	-0.370578	0.012770
C	-2.942494	0.139387	-0.302441
C	3.208232	2.233382	-0.764389
C	-2.531116	-0.734153	-1.307935
C	-4.293592	0.136760	0.046759
C	4.371417	1.556788	-0.956839
C	5.053829	-2.285099	0.198909
C	-3.428368	-1.576693	-1.941403
C	-5.207721	-0.679589	-0.595935
C	-4.765482	-1.541188	-1.584810
C	5.134348	-2.837758	-1.205131
H	-2.352995	1.958053	0.468729
H	3.052279	3.253124	-1.077470
H	5.891909	-1.621566	0.414030
H	5.045890	-3.086126	0.935188
H	-3.080681	-2.247547	-2.713715
H	-6.249172	-0.651968	-0.309350
H	-5.470751	-2.191110	-2.084142
H	5.187259	-2.045714	-1.949709
H	6.038725	-3.439291	-1.297382
H	4.283248	-3.479930	-1.428286

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	1.718691
Cl2	C19	1.722794
S3	C13	1.776107
S3	O6	1.441898
S3	N9	1.670886
S3	O7	1.438511
F4	C20	1.321518
O5	C15	1.298931
O5	C21	1.438529
N8	C15	1.359794
N8	C14	1.380680
N8	N10	1.341652
N9	H26	1.012057
N9	C16	1.401403
N10	C13	1.305248
N11	C14	1.312484
N11	C13	1.340892
N12	C15	1.292842
N12	C20	1.334902
C14	C17	1.406897
C16	C19	1.395498
C16	C18	1.394031
C17	C20	1.359344
C17	H27	1.078061
C18	C22	1.384275
C19	C23	1.383876
C21	H29	1.088032
C21	H28	1.090381
C21	C25	1.511041
C22	C24	1.384302
C22	H30	1.080462
C23	H31	1.080516
C23	C24	1.384125
C24	H32	1.081266
C25	H33	1.088361
C25	H35	1.089291
C25	H34	1.090069

Total SCF energy

	Value	Units
Total Energy	-2419.37627987	Eh
Nuclear Repulsion	2773.68444770	Eh
Electronic Energy	-5193.06072757	Eh
One Electron Energy	-8842.63992462	Eh
Two Electron Energy	3649.57919705	Eh
Potential Energy	-4832.38582768	Eh
Kinetic Energy	2413.00954781	Eh
Virial Ratio	2.00263850
Dispersion correction	-0.018720949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08648	-13.41294	0.67354
y	-15.80695	15.00399	-0.80296
z	-6.26156	4.59552	-1.66604
μ [Debye]			5.00295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37627987	Eh
Final Single Point Energy	-2419.39500082
Nuclear Repulsion	2773.6844477	Eh
Dispersion correction	-0.018720949	Eh

Report data

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