saflufenacil_CONF130_octanol

Title:	saflufenacil_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362517
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_CONF130_octanol
Cl	-3.265417	2.445765	-0.122636
S	-4.637869	-1.623137	0.841938
F	1.607109	3.447152	0.307951
F	7.177552	0.556378	-0.515435
F	7.013916	-0.107216	1.512059
F	6.650070	-1.493558	-0.077360
O	-5.639424	-0.969165	1.657713
O	-4.102737	-2.900047	1.254324
O	-2.031613	-1.550988	-0.584160
O	2.401309	0.758721	-1.945549
O	2.410034	1.032383	2.562368
N	-5.116165	-1.722935	-0.690339
N	-3.392886	-0.467331	0.850912
N	2.401770	0.827697	0.308763
N	4.331727	0.202473	-0.878416
C	-4.869149	-2.929941	-1.507498
C	-4.401123	-2.556160	-2.905323
C	-6.114906	-3.800880	-1.536948
C	-5.755457	-0.565649	-1.297421
C	1.028290	1.185570	0.268095
C	-1.304821	0.566115	0.163998
C	-2.269261	-0.573870	0.093095
C	0.043026	0.222400	0.227210
C	3.012917	0.609219	-0.914136
C	5.007437	0.150230	0.316249
C	3.026294	0.779566	1.550249
C	0.659627	2.519427	0.248957
C	4.420508	0.418267	1.492807
C	-1.634844	1.919877	0.100383
C	-0.659784	2.903245	0.152562
C	4.950285	-0.070283	-2.179499
C	6.476643	-0.226637	0.304619
H	-4.064557	-3.486762	-1.032564
H	-5.184957	-2.080561	-3.496395
H	-3.535383	-1.895073	-2.882368
H	-4.106604	-3.464700	-3.431373
H	-6.396875	-4.119524	-0.532916
H	-5.935488	-4.697188	-2.132190
H	-6.963108	-3.274422	-1.978817
H	-6.603818	-0.893684	-1.896354
H	-5.067023	-0.009583	-1.934284
H	-6.145415	0.111209	-0.541282
H	-3.509849	0.289186	1.515323
H	0.330121	-0.821009	0.247663
H	4.957520	0.376426	2.426780
H	-0.917055	3.952876	0.102458
H	4.175233	-0.355950	-2.880270
H	5.639208	-0.903958	-2.116748
H	5.459539	0.810233	-2.565430

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	1.727734
S2	N13	1.698809
S2	O7	1.447854
S2	O8	1.444620
S2	N12	1.608291
F3	C27	1.327357
F4	C32	1.332995
F5	C32	1.326965
F6	C32	1.334569
O9	C22	1.212399
O10	C24	1.208399
O11	C26	1.211643
N12	C16	1.478387
N12	C19	1.454838
N13	C22	1.359474
N13	H43	1.013627
N14	C26	1.390552
N14	C20	1.419921
N14	C24	1.384455
N15	C31	1.466229
N15	C25	1.373513
N15	C24	1.380572
C16	C18	1.520300
C16	H33	1.087649
C16	C17	1.520748
C17	H35	1.089527
C17	H36	1.090374
C17	H34	1.090851
C18	H37	1.090468
C18	H39	1.091720
C18	H38	1.090812
C19	H41	1.090296
C19	H42	1.087175
C19	H40	1.089057
C20	C27	1.383999
C20	C23	1.378446
C21	C23	1.392418
C21	C29	1.394860
C21	C22	1.494904
C23	H44	1.082379
C25	C32	1.516816
C25	C28	1.341871
C26	C28	1.441412
C27	C30	1.377481
C28	H45	1.078164
C29	C30	1.385813
C30	H46	1.081861
C31	H48	1.083313
C31	H47	1.083232
C31	H49	1.087930

Solvation input


CPCM Dielectric	-0.04941621Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.23148232	Eh
Nuclear Repulsion	3830.68739996	Eh
Electronic Energy	-6341.91888228	Eh
One Electron Energy	-11075.83977949	Eh
Two Electron Energy	4733.92089721	Eh
Potential Energy	-5014.53463229	Eh
Kinetic Energy	2503.30314997	Eh
Virial Ratio	2.00316715
Dispersion correction	-0.029258124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.07552	53.47025	1.39472
y	-24.54413	25.59510	1.05097
z	-22.63024	20.33874	-2.29150
μ [Debye]			7.32318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23148232	Eh
Final Single Point Energy	-2511.26074044
CPCM Dielectric	-0.04941621	Eh
Nuclear Repulsion	3830.68739996	Eh
Dispersion correction	-0.029258124	Eh

Report data

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