saflufenacil_CONF65_gas

Title:	saflufenacil_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467319
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H16ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
saflufenacil_CONF65_gas
Cl	-2.698836	-3.729691	-0.839271
S	-3.588520	1.862644	-0.260620
F	2.257558	-3.288537	-0.638770
F	6.169486	2.279634	-0.982525
F	5.464840	2.835227	0.963906
F	6.753736	1.122619	0.721014
O	-4.124522	2.018953	-1.605124
O	-3.036067	3.037061	0.399550
O	-3.733209	-1.070544	-0.781221
O	2.198355	-0.873579	1.915945
O	2.469722	-0.410349	-2.584919
N	-4.889273	1.401961	0.691264
N	-2.427013	0.745372	-0.173432
N	2.265038	-0.561839	-0.324016
N	3.907505	0.377777	1.088851
C	-4.657509	1.275087	2.120146
C	-4.929879	-0.134794	2.638277
C	-5.462671	2.324122	2.883307
C	-6.061518	0.795417	0.115348
C	1.046225	-1.290434	-0.451911
C	-1.382799	-1.330592	-0.540400
C	-2.674183	-0.517260	-0.515810
C	-0.171893	-0.649263	-0.418730
C	2.745726	-0.392187	0.960274
C	4.516280	0.914251	-0.019924
C	2.892471	-0.131891	-1.493414
C	1.075741	-2.662012	-0.610412
C	4.071876	0.684550	-1.262105
C	-1.310157	-2.714319	-0.696362
C	-0.087292	-3.381987	-0.730730
C	4.369643	0.609545	2.453851
C	5.732332	1.792766	0.174107
H	-3.601170	1.483268	2.296547
H	-4.603669	-0.222037	3.676150
H	-5.993027	-0.382475	2.609569
H	-4.395663	-0.877763	2.047234
H	-5.183403	3.319973	2.542641
H	-5.279067	2.260921	3.958362
H	-6.535958	2.196049	2.725090
H	-6.058270	-0.294824	0.165643
H	-6.132590	1.077245	-0.929963
H	-6.957067	1.171664	0.620741
H	-0.229999	0.423877	-0.288627
H	4.554127	1.097351	-2.132396
H	-0.050763	-4.455660	-0.849667
H	4.139719	1.620277	2.785750
H	5.434930	0.424649	2.546843
H	3.848610	-0.084759	3.101348

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.726219
S2	O7	1.455823
S2	O8	1.456120
S2	N12	1.676386
S2	N13	1.614000
F3	C27	1.337920
F4	C32	1.328887
F5	C32	1.334938
F6	C32	1.338458
O9	C22	1.223970
O10	C24	1.201940
O11	C26	1.203179
N12	C16	1.453105
N12	C19	1.440046
N13	C22	1.331373
N14	C24	1.381754
N14	C20	1.425732
N14	C26	1.394998
N15	C31	1.459628
N15	C25	1.373970
N15	C24	1.399681
C16	H33	1.091013
C16	C18	1.526819
C16	C17	1.526568
C17	H34	1.091423
C17	H36	1.089367
C17	H35	1.091995
C18	H38	1.092450
C18	H39	1.092419
C18	H37	1.088928
C19	H41	1.084967
C19	H40	1.091405
C19	H42	1.094985
C20	C27	1.381021
C20	C23	1.376958
C21	C29	1.394382
C21	C22	1.526364
C21	C23	1.394742
C23	H43	1.082558
C25	C28	1.339131
C25	C32	1.512686
C26	C28	1.452954
C27	C30	1.373130
C28	H44	1.077208
C29	C30	1.393686
C30	H45	1.080858
C31	H48	1.082952
C31	H47	1.085205
C31	H46	1.088394

Total SCF energy

	Value	Units
Total Energy	-2510.66357411	Eh
Nuclear Repulsion	3829.40434863	Eh
Electronic Energy	-6340.06792274	Eh
One Electron Energy	-11103.03540092	Eh
Two Electron Energy	4762.96747818	Eh
Potential Energy	-5013.61191265	Eh
Kinetic Energy	2502.94833854	Eh
Virial Ratio	2.00308246

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-50.75722	56.30239	5.54517
y	10.38054	-11.36612	-0.98558
z	23.99968	-22.04364	1.95604
μ [Debye]			15.15439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.66357411	Eh
Dispersion correction	-0.02783029	Eh
Final Single Point Energy	-2510.6914044	Eh
Nuclear Repulsion	3829.40434863	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License