saflufenacil_CONF88_water

Title:	saflufenacil_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362451
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_CONF88_water
Cl	-3.321480	2.649203	0.407898
S	-3.528332	-2.561444	-0.417673
F	1.571593	3.278381	1.245322
F	6.436439	-1.611625	1.011089
F	6.636045	-0.890647	-0.990142
F	7.140752	0.385300	0.677654
O	-3.106358	-3.583353	0.518327
O	-3.423602	-2.793435	-1.841035
O	-3.211969	0.209740	-1.543128
O	2.714296	2.113746	-1.457215
O	1.858069	-0.501759	2.135034
N	-5.026831	-2.087171	-0.068647
N	-2.474833	-1.292709	-0.015458
N	2.292428	0.802029	0.330781
N	4.453213	0.937070	-0.585085
C	-5.955384	-1.586772	-1.110164
C	-6.528542	-0.225511	-0.745301
C	-7.053087	-2.612014	-1.343930
C	-5.355141	-1.841040	1.330337
C	0.941228	1.236292	0.308310
C	-1.389407	0.826576	-0.140417
C	-2.450115	-0.089945	-0.650526
C	-0.065250	0.408326	-0.149160
C	3.133731	1.334195	-0.630488
C	4.853059	-0.033907	0.300057
C	2.660893	-0.115445	1.309704
C	0.606120	2.490263	0.786861
C	4.028884	-0.552190	1.223282
C	-1.690493	2.100629	0.333952
C	-0.696880	2.941063	0.804945
C	5.334190	1.559432	-1.580229
C	6.281664	-0.539594	0.244263
H	-5.389164	-1.472200	-2.031342
H	-7.079320	0.162015	-1.602377
H	-7.227540	-0.282127	0.089683
H	-5.753712	0.498349	-0.495730
H	-6.640254	-3.561386	-1.684326
H	-7.743737	-2.253171	-2.107731
H	-7.629293	-2.794034	-0.435068
H	-6.418269	-2.020637	1.475494
H	-5.125191	-0.818988	1.634520
H	-4.826373	-2.529712	1.983506
H	-1.861283	-1.463218	0.775360
H	0.190455	-0.574078	-0.525987
H	4.349291	-1.309003	1.920936
H	-0.925131	3.925014	1.192028
H	5.324264	1.005256	-2.515740
H	6.346561	1.642382	-1.206966
H	4.990340	2.569922	-1.767165

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	1.722359
S2	N12	1.610048
S2	O7	1.448605
S2	O8	1.445942
S2	N13	1.697447
F3	C27	1.327951
F4	C32	1.327113
F5	C32	1.331383
F6	C32	1.334649
O9	C22	1.211186
O10	C24	1.211240
O11	C26	1.214469
N12	C19	1.457918
N12	C16	1.482352
N13	H43	1.015337
N13	C22	1.360354
N14	C26	1.391336
N14	C24	1.383846
N14	C20	1.419447
N15	C24	1.378696
N15	C31	1.467572
N15	C25	1.373372
C16	H33	1.087337
C16	C18	1.520105
C16	C17	1.521403
C17	H36	1.089321
C17	H34	1.090006
C17	H35	1.090414
C18	H37	1.089774
C18	H38	1.090485
C18	H39	1.091410
C19	H40	1.087919
C19	H42	1.086506
C19	H41	1.090869
C20	C27	1.383384
C20	C23	1.381233
C21	C23	1.388669
C21	C22	1.491752
C21	C29	1.392440
C23	H44	1.082821
C25	C32	1.516491
C25	C28	1.341725
C26	C28	1.438615
C27	C30	1.378897
C28	H45	1.078030
C29	C30	1.383991
C30	H46	1.081708
C31	H47	1.087378
C31	H48	1.082174
C31	H49	1.083636

Solvation input


CPCM Dielectric	-0.06334069Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.22653384	Eh
Nuclear Repulsion	3837.96595234	Eh
Electronic Energy	-6349.19248618	Eh
One Electron Energy	-11090.32920811	Eh
Two Electron Energy	4741.13672192	Eh
Potential Energy	-5014.53056936	Eh
Kinetic Energy	2503.30403552	Eh
Virial Ratio	2.00316482
Dispersion correction	-0.029163111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.39714	59.62475	1.22762
y	-13.16811	14.39098	1.22287
z	-7.26536	8.59249	1.32712
μ [Debye]			5.54771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22653384	Eh
Final Single Point Energy	-2511.25569695
CPCM Dielectric	-0.06334069	Eh
Nuclear Repulsion	3837.96595234	Eh
Dispersion correction	-0.029163111	Eh

Report data

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