saflufenacil_CONF84_water

Title:	saflufenacil_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362454
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_CONF84_water
Cl	-3.216249	1.586857	1.579179
S	-4.645100	-1.041867	-1.640009
F	1.681551	2.438344	1.985543
F	6.808834	-0.246985	-1.720613
F	7.261133	0.826420	0.100463
F	6.949790	-1.293589	0.139575
O	-4.117273	-1.819490	-2.738354
O	-5.632198	-0.013339	-1.902356
O	-2.028669	-1.873258	-0.514799
O	2.492234	2.237828	-1.150546
O	2.354530	-1.277516	1.690950
N	-5.177634	-2.030788	-0.486494
N	-3.377729	-0.126165	-0.971260
N	2.436150	0.477490	0.258933
N	4.444018	1.131366	-0.770233
C	-5.785136	-1.428114	0.721664
C	-4.974602	-1.736022	1.971146
C	-7.231740	-1.874653	0.858630
C	-4.792932	-3.435543	-0.437986
C	1.064336	0.745048	0.505143
C	-1.276878	0.247468	0.191233
C	-2.254110	-0.681738	-0.450052
C	0.065915	0.000223	-0.083677
C	3.093091	1.344370	-0.595795
C	5.057765	0.061008	-0.167373
C	3.014242	-0.589550	0.938435
C	0.715071	1.741543	1.400304
C	4.411453	-0.779505	0.654372
C	-1.590134	1.259564	1.098918
C	-0.598911	2.014581	1.705415
C	5.118571	2.047197	-1.697996
C	6.533912	-0.164594	-0.419265
H	-5.782873	-0.345902	0.585650
H	-5.381279	-1.166457	2.806634
H	-5.021824	-2.791571	2.240564
H	-3.926904	-1.457244	1.862261
H	-7.815768	-1.600498	-0.019287
H	-7.683347	-1.393377	1.726277
H	-7.311330	-2.952917	1.003341
H	-4.530465	-3.800023	-1.425269
H	-5.651181	-4.012791	-0.098954
H	-3.959530	-3.618085	0.237278
H	-3.496358	0.879780	-1.019084
H	0.335506	-0.787235	-0.775124
H	4.905101	-1.609980	1.132789
H	-0.840767	2.788965	2.420696
H	5.098422	1.657931	-2.713382
H	6.139365	2.235642	-1.391473
H	4.608188	3.002024	-1.678526

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	1.726853
S2	O8	1.449503
S2	N13	1.700578
S2	N12	1.610017
S2	O7	1.445566
F3	C27	1.327449
F4	C32	1.332620
F5	C32	1.334570
F6	C32	1.326607
O9	C22	1.214387
O10	C24	1.211216
O11	C26	1.214412
N12	C19	1.457287
N12	C16	1.480514
N13	H43	1.014044
N13	C22	1.357512
N14	C26	1.390859
N14	C20	1.419183
N14	C24	1.383334
N15	C24	1.378696
N15	C31	1.467826
N15	C25	1.373241
C16	H33	1.090728
C16	C18	1.520138
C16	C17	1.520848
C17	H36	1.089607
C17	H35	1.090413
C17	H34	1.089876
C18	H37	1.089490
C18	H39	1.090839
C18	H38	1.090132
C19	H40	1.084648
C19	H41	1.088462
C19	H42	1.088054
C20	C23	1.377795
C20	C27	1.384305
C21	C23	1.392767
C21	C22	1.493202
C21	C29	1.395120
C23	H44	1.082067
C25	C32	1.514383
C25	C28	1.341434
C26	C28	1.438393
C27	C30	1.376296
C28	H45	1.078082
C29	C30	1.385789
C30	H46	1.081569
C31	H47	1.087632
C31	H48	1.082353
C31	H49	1.082850

Solvation input


CPCM Dielectric	-0.06184559Eh
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	-2511.22623000	Eh
Nuclear Repulsion	3847.18151277	Eh
Electronic Energy	-6358.40774276	Eh
One Electron Energy	-11108.66484061	Eh
Two Electron Energy	4750.25709785	Eh
Potential Energy	-5014.53007826	Eh
Kinetic Energy	2503.30384827	Eh
Virial Ratio	2.00316477
Dispersion correction	-0.030162231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.52048	56.08624	1.56576
y	-17.22108	18.41344	1.19237
z	2.17194	-0.60621	1.56573
μ [Debye]			6.39244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22623	Eh
Final Single Point Energy	-2511.25639223
CPCM Dielectric	-0.06184559	Eh
Nuclear Repulsion	3847.18151277	Eh
Dispersion correction	-0.030162231	Eh

Report data

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