saflufenacil_CONF123_gas

Title:	saflufenacil_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362538
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF123_gas
Cl	-3.176796	2.930201	0.999726
S	-5.004766	-0.836727	-0.304817
F	1.758574	3.455072	0.586952
F	6.433244	-1.710618	-0.368553
F	6.858440	0.241545	-1.187229
F	7.047056	-0.109353	0.918015
O	-5.822990	-0.043954	-1.191914
O	-5.433718	-1.165495	1.027437
O	-2.320795	-1.271598	0.997352
O	1.921239	0.321020	-1.829352
O	2.680751	1.246510	2.543414
N	-4.531455	-2.197290	-1.044441
N	-3.607971	0.141189	-0.205349
N	2.295561	0.778994	0.353764
N	3.998762	-0.112298	-1.009912
C	-4.339109	-3.452656	-0.295562
C	-3.030409	-4.131514	-0.674186
C	-5.537908	-4.367964	-0.503236
C	-4.192644	-2.147525	-2.452874
C	0.964335	1.257150	0.476718
C	-1.424585	0.871032	0.575195
C	-2.493687	-0.179709	0.511861
C	-0.116751	0.402164	0.476367
C	2.685264	0.332438	-0.900102
C	4.867522	-0.000678	0.051451
C	3.112535	0.857113	1.490934
C	0.732945	2.616047	0.609353
C	4.480840	0.445514	1.254019
C	-1.612254	2.241774	0.748115
C	-0.539444	3.117602	0.769105
C	4.386713	-0.622019	-2.326267
C	6.316400	-0.398536	-0.150602
H	-4.277185	-3.192681	0.758482
H	-2.879792	-4.995542	-0.027205
H	-3.029281	-4.496691	-1.702417
H	-2.181603	-3.464740	-0.535176
H	-6.455111	-3.889152	-0.163314
H	-5.412188	-5.292805	0.060954
H	-5.662971	-4.640609	-1.553028
H	-4.555516	-3.049738	-2.944452
H	-3.115766	-2.071318	-2.615609
H	-4.680783	-1.305494	-2.935515
H	-3.721471	1.058641	-0.611170
H	0.049102	-0.662854	0.388887
H	5.164115	0.527659	2.083009
H	-0.689423	4.178711	0.909152
H	5.024351	-1.493426	-2.230832
H	4.889403	0.140986	-2.917029
H	3.488114	-0.921450	-2.851692

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	C29	1.727724
S2	N13	1.707996
S2	O7	1.443925
S2	O8	1.437703
S2	N12	1.619320
F3	C27	1.325285
F4	C32	1.335183
F5	C32	1.333457
F6	C32	1.326434
O9	C22	1.207400
O10	C24	1.203067
O11	C26	1.202407
N12	C19	1.449466
N12	C16	1.474368
N13	C22	1.363450
N13	H43	1.009599
N14	C24	1.386889
N14	C20	1.419829
N14	C26	1.402392
N15	C24	1.391088
N15	C25	1.376116
N15	C31	1.463937
C16	C18	1.522510
C16	H33	1.087396
C16	C17	1.522137
C17	H36	1.088294
C17	H35	1.091153
C17	H34	1.089869
C18	H37	1.089068
C18	H38	1.090618
C18	H39	1.091806
C19	H42	1.086388
C19	H41	1.091768
C19	H40	1.089639
C20	C27	1.384823
C20	C23	1.378314
C21	C23	1.392851
C21	C22	1.500349
C21	C29	1.394294
C23	H44	1.081399
C25	C32	1.516036
C25	C28	1.339694
C26	C28	1.448379
C27	C30	1.376972
C28	H45	1.077421
C29	C30	1.385076
C30	H46	1.080768
C31	H48	1.088060
C31	H49	1.083148
C31	H47	1.083993

Total SCF energy

	Value	Units
Total Energy	-2511.19856503	Eh
Nuclear Repulsion	3833.19935859	Eh
Electronic Energy	-6344.39792362	Eh
One Electron Energy	-11080.82734504	Eh
Two Electron Energy	4736.42942142	Eh
Potential Energy	-5014.57792112	Eh
Kinetic Energy	2503.37935610	Eh
Virial Ratio	2.00312346
Dispersion correction	-0.028538395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.52394	44.53265	2.00871
y	-37.31357	36.70155	-0.61202
z	-17.15276	15.40378	-1.74898
μ [Debye]			6.94632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19856503	Eh
Final Single Point Energy	-2511.22710342
Nuclear Repulsion	3833.19935859	Eh
Dispersion correction	-0.028538395	Eh

Report data

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