saflufenacil_CONF79_water

Title:	saflufenacil_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362457
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_CONF79_water
Cl	-3.193455	2.916177	0.704798
S	-5.085903	-0.932624	0.103462
F	1.751738	3.316337	0.185004
F	6.479684	-1.761513	-0.041702
F	6.887615	0.171448	-0.913717
F	6.966318	-0.097290	1.210428
O	-5.981724	-0.213948	-0.779197
O	-5.382422	-1.041784	1.514143
O	-2.428221	-1.130159	1.487829
O	2.007852	0.126901	-1.837967
O	2.511643	1.308173	2.496922
N	-4.826311	-2.410168	-0.494895
N	-3.659138	-0.022669	-0.050763
N	2.253653	0.657767	0.342595
N	4.030529	-0.275258	-0.877266
C	-4.434530	-2.508684	-1.921142
C	-5.370268	-3.455297	-2.653266
C	-2.975145	-2.906338	-2.078795
C	-4.452430	-3.507654	0.390670
C	0.920427	1.145088	0.365154
C	-1.462519	0.808234	0.546549
C	-2.553277	-0.197605	0.721795
C	-0.164662	0.304707	0.492405
C	2.724172	0.168191	-0.862443
C	4.838904	-0.083349	0.216758
C	3.011395	0.834796	1.496164
C	0.703334	2.511158	0.303561
C	4.385679	0.431093	1.369889
C	-1.638265	2.192073	0.514308
C	-0.559370	3.051817	0.388933
C	4.496842	-0.831053	-2.153025
C	6.306804	-0.448609	0.113503
H	-4.558468	-1.520621	-2.365716
H	-5.304220	-4.473929	-2.268625
H	-6.405398	-3.123952	-2.578470
H	-5.104259	-3.486271	-3.709948
H	-2.307284	-2.235428	-1.537266
H	-2.705004	-2.858245	-3.133639
H	-2.789003	-3.925800	-1.739575
H	-3.389001	-3.532925	0.621073
H	-4.722861	-4.438214	-0.103632
H	-5.017610	-3.463808	1.315944
H	-3.675380	0.682513	-0.779226
H	-0.000898	-0.763671	0.546820
H	5.023538	0.576886	2.226624
H	-0.692600	4.125053	0.370949
H	3.659652	-1.299660	-2.655832
H	5.234969	-1.605831	-1.992830
H	4.902766	-0.054130	-2.796402

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	1.726044
S2	N12	1.615102
S2	O8	1.445635
S2	O7	1.448474
S2	N13	1.699253
F3	C27	1.327223
F4	C32	1.333302
F5	C32	1.333039
F6	C32	1.327263
O9	C22	1.213303
O10	C24	1.210977
O11	C26	1.214642
N12	C16	1.482356
N12	C19	1.458934
N13	H43	1.014004
N13	C22	1.360286
N14	C20	1.419677
N14	C26	1.391486
N14	C24	1.383181
N15	C24	1.379650
N15	C31	1.467623
N15	C25	1.373750
C16	C18	1.520785
C16	C17	1.519107
C16	H33	1.090539
C17	H36	1.090090
C17	H35	1.089439
C17	H34	1.090836
C18	H38	1.089947
C18	H39	1.090423
C18	H37	1.090602
C19	H40	1.088396
C19	H42	1.085119
C19	H41	1.087846
C20	C27	1.384583
C20	C23	1.378351
C21	C23	1.393163
C21	C22	1.494047
C21	C29	1.395327
C23	H44	1.082225
C25	C32	1.516182
C25	C28	1.341557
C26	C28	1.437908
C27	C30	1.376235
C28	H45	1.078014
C29	C30	1.385241
C30	H46	1.081623
C31	H49	1.087344
C31	H48	1.082024
C31	H47	1.083187

Solvation input


CPCM Dielectric	-0.06506376Eh
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	-2511.22574193	Eh
Nuclear Repulsion	3842.46865946	Eh
Electronic Energy	-6353.69440139	Eh
One Electron Energy	-11099.00781002	Eh
Two Electron Energy	4745.31340863	Eh
Potential Energy	-5014.52404114	Eh
Kinetic Energy	2503.29829921	Eh
Virial Ratio	2.00316680
Dispersion correction	-0.029055247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.90067	45.02236	3.12168
y	-34.85523	33.43020	-1.42504
z	-20.93124	17.58654	-3.34470
μ [Debye]			12.18014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22574193	Eh
Final Single Point Energy	-2511.25479718
CPCM Dielectric	-0.06506376	Eh
Nuclear Repulsion	3842.46865946	Eh
Dispersion correction	-0.029055247	Eh

Report data

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