saflufenacil_CONF131_water

Title:	saflufenacil_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362482
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_CONF131_water
Cl	-3.284768	2.433502	-0.050302
S	-4.543456	-1.733582	0.858165
F	1.585256	3.458202	0.415078
F	7.184544	0.549354	-0.524950
F	7.002919	-0.115381	1.499148
F	6.615681	-1.489703	-0.094995
O	-5.457064	-1.214905	1.856000
O	-3.907216	-3.014015	1.071242
O	-2.064338	-1.474720	-0.760812
O	2.342913	0.651947	-1.937153
O	2.443398	1.165813	2.550124
N	-5.231206	-1.720343	-0.596024
N	-3.341977	-0.532840	0.844267
N	2.396810	0.848684	0.309263
N	4.311199	0.190888	-0.884196
C	-4.945297	-2.761271	-1.610899
C	-4.585023	-2.146114	-2.954176
C	-6.130961	-3.704897	-1.726671
C	-5.951419	-0.519962	-1.000258
C	1.020426	1.198014	0.277777
C	-1.305429	0.571927	0.136961
C	-2.267918	-0.562448	0.013740
C	0.042218	0.230508	0.188385
C	2.984873	0.569722	-0.913637
C	5.002508	0.180266	0.303684
C	3.044820	0.867531	1.537449
C	0.642622	2.528869	0.314454
C	4.435736	0.502497	1.476403
C	-1.646840	1.923032	0.138733
C	-0.679201	2.909638	0.234870
C	4.926868	-0.154167	-2.171437
C	6.465871	-0.221707	0.290251
H	-4.085005	-3.330051	-1.266770
H	-3.781968	-1.414961	-2.873008
H	-4.243625	-2.938957	-3.619678
H	-5.440087	-1.667081	-3.432073
H	-5.923583	-4.475518	-2.469614
H	-7.033821	-3.177175	-2.038475
H	-6.333924	-4.201559	-0.777892
H	-6.390568	-0.018816	-0.141784
H	-6.772971	-0.807530	-1.653234
H	-5.309501	0.186268	-1.528008
H	-3.433117	0.184890	1.554998
H	0.334305	-0.811256	0.164497
H	4.985206	0.493754	2.403740
H	-0.943273	3.958473	0.232413
H	5.643745	0.601161	-2.479779
H	4.150822	-0.205668	-2.923435
H	5.397208	-1.130778	-2.125498

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	1.726013
S2	O8	1.445584
S2	N12	1.608677
S2	N13	1.698684
S2	O7	1.448924
F3	C27	1.327533
F4	C32	1.332508
F5	C32	1.327086
F6	C32	1.333668
O9	C22	1.213926
O10	C24	1.210974
O11	C26	1.214986
N12	C16	1.481636
N12	C19	1.457061
N13	C22	1.358033
N13	H43	1.014190
N14	C20	1.420372
N14	C26	1.388781
N14	C24	1.385324
N15	C31	1.468026
N15	C25	1.374438
N15	C24	1.379682
C16	H33	1.087216
C16	C17	1.520726
C16	C18	1.519747
C17	H36	1.090409
C17	H35	1.089975
C17	H34	1.089069
C18	H38	1.091269
C18	H37	1.090333
C18	H39	1.089976
C19	H42	1.090568
C19	H40	1.086728
C19	H41	1.088127
C20	C27	1.383928
C20	C23	1.378749
C21	C23	1.391174
C21	C29	1.393574
C21	C22	1.492774
C23	H44	1.082200
C25	C32	1.517628
C25	C28	1.341765
C26	C28	1.439314
C27	C30	1.377873
C28	H45	1.077937
C29	C30	1.385265
C30	H46	1.081571
C31	H49	1.084942
C31	H48	1.081851
C31	H47	1.086051

Solvation input


CPCM Dielectric	-0.06086892Eh
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	-2511.22504517	Eh
Nuclear Repulsion	3831.76613246	Eh
Electronic Energy	-6342.99117763	Eh
One Electron Energy	-11078.04383590	Eh
Two Electron Energy	4735.05265827	Eh
Potential Energy	-5014.52199528	Eh
Kinetic Energy	2503.29695012	Eh
Virial Ratio	2.00316706
Dispersion correction	-0.029289760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.15691	54.37528	1.21837
y	-22.99678	24.30328	1.30650
z	-22.70160	20.45995	-2.24165
μ [Debye]			7.28586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22504517	Eh
Final Single Point Energy	-2511.25433493
CPCM Dielectric	-0.06086892	Eh
Nuclear Repulsion	3831.76613246	Eh
Dispersion correction	-0.029289760	Eh

Report data

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