saflufenacil_CONF106_octanol

Title:	saflufenacil_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362519
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_CONF106_octanol
Cl	-3.225230	3.439548	0.271987
S	-4.259208	-1.633442	0.795733
F	1.755576	3.495172	0.620698
F	6.140794	-1.514078	1.466155
F	6.258615	-1.499900	-0.671664
F	6.872174	0.229908	0.465489
O	-5.333591	-0.742872	1.171064
O	-3.785347	-2.634292	1.729674
O	-3.724081	0.711294	-0.974119
O	2.483624	1.599237	-1.846644
O	1.615357	-0.000869	2.292783
N	-4.608989	-2.317134	-0.618729
N	-2.861006	-0.691763	0.577824
N	2.068274	0.816453	0.226199
N	4.176011	0.518861	-0.772604
C	-3.670765	-3.315559	-1.172647
C	-3.082032	-2.845103	-2.493270
C	-4.352863	-4.669284	-1.291843
C	-5.664204	-1.798547	-1.477850
C	0.784303	1.418277	0.176846
C	-1.615019	1.264041	-0.015462
C	-2.836639	0.427850	-0.204197
C	-0.358027	0.669652	-0.025610
C	2.890465	1.013953	-0.870049
C	4.559699	-0.199025	0.333834
C	2.406736	0.119202	1.383265
C	0.659234	2.778807	0.396939
C	3.743004	-0.418190	1.375088
C	-1.702735	2.640275	0.192986
C	-0.567808	3.405060	0.401992
C	5.043496	0.742985	-1.933597
C	5.971180	-0.751707	0.393062
H	-2.847794	-3.420745	-0.464453
H	-2.327480	-3.558032	-2.826818
H	-3.834213	-2.777787	-3.280182
H	-2.598714	-1.872605	-2.393993
H	-5.167920	-4.655009	-2.016986
H	-4.752538	-4.993303	-0.331025
H	-3.633869	-5.417900	-1.626167
H	-6.179887	-2.640335	-1.937048
H	-5.282689	-1.148322	-2.263217
H	-6.399175	-1.249935	-0.898754
H	-2.144697	-0.831060	1.283224
H	-0.260956	-0.394917	-0.200589
H	4.051060	-0.980009	2.242169
H	-0.633133	4.469256	0.585065
H	6.044660	1.021632	-1.624187
H	4.646293	1.572311	-2.506312
H	5.075353	-0.134519	-2.575654

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	1.721357
S2	O7	1.445091
S2	N13	1.699768
S2	O8	1.448617
S2	N12	1.609498
F3	C27	1.328613
F4	C32	1.327218
F5	C32	1.332686
F6	C32	1.334393
O9	C22	1.208583
O10	C24	1.209055
O11	C26	1.211578
N12	C16	1.477817
N12	C19	1.456194
N13	H43	1.014934
N13	C22	1.365900
N14	C20	1.418876
N14	C24	1.384472
N14	C26	1.392666
N15	C25	1.373602
N15	C24	1.381029
N15	C31	1.466515
C16	C18	1.520538
C16	H33	1.090818
C16	C17	1.520520
C17	H36	1.090507
C17	H34	1.090353
C17	H35	1.090660
C18	H38	1.089908
C18	H39	1.090482
C18	H37	1.091033
C19	H41	1.088645
C19	H42	1.084670
C19	H40	1.088760
C20	C23	1.380705
C20	C27	1.383880
C21	C23	1.390478
C21	C29	1.394692
C21	C22	1.492378
C23	H44	1.083212
C25	C32	1.516985
C25	C28	1.341355
C26	C28	1.440302
C27	C30	1.377625
C28	H45	1.078132
C29	C30	1.384427
C30	H46	1.081802
C31	H48	1.083307
C31	H47	1.084301
C31	H49	1.087780

Solvation input


CPCM Dielectric	-0.05283634Eh
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	-2511.23164691	Eh
Nuclear Repulsion	3852.23336195	Eh
Electronic Energy	-6363.46500886	Eh
One Electron Energy	-11118.59745166	Eh
Two Electron Energy	4755.13244280	Eh
Potential Energy	-5014.54446131	Eh
Kinetic Energy	2503.31281440	Eh
Virial Ratio	2.00316334
Dispersion correction	-0.028807170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.60493	42.96851	3.36358
y	-31.05728	29.79625	-1.26103
z	-22.11854	20.04623	-2.07231
μ [Debye]			10.54106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23164691	Eh
Final Single Point Energy	-2511.26045408
CPCM Dielectric	-0.05283634	Eh
Nuclear Repulsion	3852.23336195	Eh
Dispersion correction	-0.028807170	Eh

Report data

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