saflufenacil_CONF81_gas

Title:	saflufenacil_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362527
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_CONF81_gas
Cl	-3.120310	1.386275	2.045701
S	-4.397186	-0.829080	-1.678173
F	1.783353	2.293634	2.427237
F	7.130004	-0.992464	0.042870
F	6.633460	-0.325253	-1.930340
F	7.255092	1.095298	-0.427390
O	-3.738381	-1.554154	-2.730075
O	-5.280864	0.278638	-1.954375
O	-2.039060	-1.914205	-0.166716
O	2.228211	1.912910	-1.212572
O	2.815799	-0.902198	2.284884
N	-5.124969	-1.879043	-0.683431
N	-3.204647	-0.058233	-0.725534
N	2.518816	0.483136	0.513324
N	4.308760	1.040269	-0.912602
C	-5.949067	-1.355027	0.416414
C	-5.456363	-1.851832	1.769364
C	-7.418129	-1.680717	0.182949
C	-4.815224	-3.298397	-0.716523
C	1.157947	0.670946	0.868981
C	-1.182597	0.153586	0.584013
C	-2.178437	-0.717578	-0.118974
C	0.154992	-0.061281	0.272347
C	2.966441	1.199707	-0.585582
C	5.102875	0.169041	-0.203019
C	3.289855	-0.359445	1.322071
C	0.818696	1.602781	1.834555
C	4.656341	-0.508755	0.863850
C	-1.487946	1.101726	1.554851
C	-0.493027	1.824927	2.193597
C	4.764374	1.796013	-2.080825
C	6.544325	-0.015422	-0.636518
H	-5.847070	-0.268950	0.409489
H	-4.397670	-1.639570	1.914462
H	-6.008716	-1.350985	2.564555
H	-5.610263	-2.924022	1.895172
H	-7.754953	-1.278456	-0.771076
H	-8.032370	-1.245521	0.971971
H	-7.599809	-2.756675	0.187266
H	-4.122361	-3.587639	0.071683
H	-4.376708	-3.565920	-1.671351
H	-5.742192	-3.861094	-0.605929
H	-3.245245	0.950998	-0.727437
H	0.412193	-0.812379	-0.462440
H	5.286176	-1.182996	1.420228
H	-0.733091	2.547294	2.960977
H	4.747646	1.183194	-2.979988
H	5.760477	2.193536	-1.923787
H	4.090571	2.631475	-2.226359

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	1.728153
S2	N13	1.709934
S2	O8	1.443681
S2	N12	1.619136
S2	O7	1.437447
F3	C27	1.326316
F4	C32	1.326348
F5	C32	1.333385
F6	C32	1.335149
O9	C22	1.205662
O10	C24	1.202813
O11	C26	1.202630
N12	C16	1.470846
N12	C19	1.453136
N13	C22	1.362262
N13	H43	1.010049
N14	C26	1.399470
N14	C20	1.419059
N14	C24	1.386159
N15	C24	1.390749
N15	C31	1.464062
N15	C25	1.375923
C16	H33	1.090878
C16	C18	1.522735
C16	C17	1.523170
C17	H36	1.090461
C17	H34	1.089468
C17	H35	1.090078
C18	H39	1.091197
C18	H38	1.090524
C18	H37	1.088774
C19	H40	1.088572
C19	H41	1.084233
C19	H42	1.090013
C20	C23	1.377696
C20	C27	1.384103
C21	C23	1.390125
C21	C22	1.498271
C21	C29	1.390947
C23	H44	1.081764
C25	C32	1.516485
C25	C28	1.340526
C26	C28	1.448980
C27	C30	1.377998
C28	H45	1.077427
C29	C30	1.385958
C30	H46	1.080887
C31	H47	1.088265
C31	H48	1.083931
C31	H49	1.083138

Total SCF energy

	Value	Units
Total Energy	-2511.19852741	Eh
Nuclear Repulsion	3836.55684301	Eh
Electronic Energy	-6347.75537042	Eh
One Electron Energy	-11087.57602253	Eh
Two Electron Energy	4739.82065211	Eh
Potential Energy	-5014.59865692	Eh
Kinetic Energy	2503.40012951	Eh
Virial Ratio	2.00311512
Dispersion correction	-0.029804236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.99350	58.71057	0.71707
y	-17.61794	18.15788	0.53994
z	-2.48242	3.17757	0.69514
μ [Debye]			2.88574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19852741	Eh
Final Single Point Energy	-2511.22833165
Nuclear Repulsion	3836.55684301	Eh
Dispersion correction	-0.029804236	Eh

Report data

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