saflufenacil_CONF162_gas

Title:	saflufenacil_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362535
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_CONF162_gas
Cl	-3.177528	2.955951	0.914569
S	-5.054221	-0.792758	-0.182240
F	1.773440	3.452772	0.657673
F	6.283762	-1.472695	-1.221379
F	7.106851	0.287873	-0.280881
F	6.583095	-1.423529	0.900001
O	-5.908301	-0.025171	-1.057379
O	-5.388750	-1.025931	1.196784
O	-2.311543	-1.239961	0.972475
O	2.358920	1.547912	-1.810718
O	2.228360	0.044052	2.461590
N	-4.686723	-2.211815	-0.871549
N	-3.623004	0.140113	-0.239056
N	2.287969	0.778770	0.312273
N	4.233423	0.546152	-0.995321
C	-4.468491	-3.425825	-0.064774
C	-3.198188	-4.152739	-0.482770
C	-5.694433	-4.325653	-0.143826
C	-4.461379	-2.259285	-2.302507
C	0.962414	1.272417	0.426079
C	-1.427555	0.892860	0.500796
C	-2.494659	-0.160036	0.465240
C	-0.121058	0.422807	0.393461
C	2.921641	0.998355	-0.900665
C	4.812314	-0.142095	0.045660
C	2.844957	0.151259	1.435030
C	0.738037	2.626651	0.604893
C	4.186577	-0.347526	1.212596
C	-1.612354	2.262375	0.684292
C	-0.535301	3.133074	0.737681
C	4.908247	0.809074	-2.267181
C	6.211472	-0.692465	-0.142388
H	-4.336132	-3.107781	0.966563
H	-3.021980	-4.981466	0.202775
H	-3.267702	-4.575853	-1.486245
H	-2.331466	-3.496503	-0.434689
H	-6.579694	-3.807987	0.222858
H	-5.549965	-5.218311	0.465711
H	-5.890602	-4.656835	-1.165536
H	-4.973621	-1.440434	-2.799699
H	-4.876142	-3.183997	-2.702561
H	-3.400079	-2.216711	-2.555771
H	-3.747652	1.049879	-0.659107
H	0.043406	-0.640390	0.283214
H	4.647431	-0.884565	2.025051
H	-0.683891	4.192018	0.894766
H	4.360281	1.586670	-2.784851
H	4.925296	-0.075681	-2.899770
H	5.919516	1.164121	-2.102920

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	1.727381
S2	O8	1.438050
S2	N12	1.619853
S2	O7	1.443783
S2	N13	1.709344
F3	C27	1.325640
F4	C32	1.333494
F5	C32	1.334896
F6	C32	1.326323
O9	C22	1.207086
O10	C24	1.202857
O11	C26	1.202294
N12	C19	1.449370
N12	C16	1.473883
N13	H43	1.009779
N13	C22	1.363556
N14	C20	1.419061
N14	C24	1.385993
N14	C26	1.401638
N15	C24	1.390762
N15	C31	1.463606
N15	C25	1.375660
C16	C18	1.522785
C16	H33	1.087349
C16	C17	1.522102
C17	H35	1.091247
C17	H36	1.088193
C17	H34	1.089867
C18	H37	1.089092
C18	H38	1.090525
C18	H39	1.091813
C19	H42	1.091931
C19	H41	1.089570
C19	H40	1.086328
C20	C27	1.384294
C20	C23	1.377248
C21	C23	1.392625
C21	C22	1.499522
C21	C29	1.394056
C23	H44	1.081476
C25	C32	1.515227
C25	C28	1.339958
C26	C28	1.448519
C27	C30	1.376767
C28	H45	1.077442
C29	C30	1.386005
C30	H46	1.080795
C31	H47	1.083007
C31	H49	1.084299
C31	H48	1.087773

Total SCF energy

	Value	Units
Total Energy	-2511.19830622	Eh
Nuclear Repulsion	3827.06601919	Eh
Electronic Energy	-6338.26432541	Eh
One Electron Energy	-11068.66900151	Eh
Two Electron Energy	4730.40467610	Eh
Potential Energy	-5014.59514301	Eh
Kinetic Energy	2503.39683679	Eh
Virial Ratio	2.00311635
Dispersion correction	-0.028492400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.49386	44.50900	2.01514
y	-33.33685	32.99831	-0.33854
z	-15.29417	13.56256	-1.73161
μ [Debye]			6.80798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19830622	Eh
Final Single Point Energy	-2511.22679862
Nuclear Repulsion	3827.06601919	Eh
Dispersion correction	-0.028492400	Eh

Report data

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