Ethiprole_CONF7_water

Title:	Ethiprole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352408
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2F3N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Ethiprole_CONF7_water
Cl	-0.567356	2.387029	1.234727
Cl	-0.594782	-2.002225	-1.834459
S	4.375371	-0.699667	0.145442
F	-5.219836	-0.898147	1.342167
F	-5.562963	1.012939	0.421576
F	-5.570321	-0.772165	-0.773713
O	4.163110	-2.114222	0.653945
N	0.650054	0.274609	-0.439238
N	1.175692	1.000542	-1.442303
N	1.278230	-1.143347	1.369033
N	4.151362	1.860230	-2.963383
C	1.576228	-0.393350	0.295281
C	2.797418	-0.067186	-0.276329
C	-0.744962	0.185196	-0.286396
C	2.464969	0.785534	-1.347032
C	-1.435971	1.114043	0.481988
C	-1.448289	-0.851099	-0.889944
C	-3.485917	-0.021641	0.031446
C	4.709551	0.318315	1.611239
C	-2.806947	1.021828	0.644144
C	-2.818287	-0.963757	-0.735885
C	5.995906	-0.130241	2.273748
C	-4.966780	-0.167210	0.250829
C	3.380177	1.389342	-2.248836
H	4.775519	1.347111	1.252650
H	3.854289	0.238399	2.284430
H	-3.322954	1.757187	1.245805
H	-3.343260	-1.779685	-1.212203
H	1.992330	-1.795522	1.656955
H	0.332031	-1.476883	1.479860
H	5.924219	-1.153844	2.637804
H	6.848050	-0.060378	1.597134
H	6.201022	0.511099	3.130020

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	C16	1.715110
Cl2	C17	1.716297
S3	O7	1.518090
S3	C13	1.751530
S3	C19	1.815633
F4	C23	1.337656
F5	C23	1.333169
F6	C23	1.334136
N8	N9	1.345144
N8	C14	1.406209
N8	C12	1.357750
N9	C15	1.310550
N10	H29	1.009044
N10	C12	1.343221
N10	H30	1.009367
N11	C24	1.151972
C12	C13	1.387237
C13	C15	1.408566
C14	C16	1.389483
C14	C17	1.390268
C15	C24	1.419662
C16	C20	1.383609
C17	C21	1.383228
C18	C20	1.387525
C18	C21	1.386402
C18	C23	1.504086
C19	H25	1.091494
C19	H26	1.091350
C19	C22	1.514870
C20	H27	1.081209
C21	H28	1.080839
C22	H32	1.090338
C22	H31	1.088779
C22	H33	1.089308

Solvation input


CPCM Dielectric	-0.04246616Eh
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	-2413.28048054	Eh
Nuclear Repulsion	2574.66849262	Eh
Electronic Energy	-4987.94897316	Eh
One Electron Energy	-8440.83183594	Eh
Two Electron Energy	3452.88286278	Eh
Potential Energy	-4820.36631214	Eh
Kinetic Energy	2407.08583160	Eh
Virial Ratio	2.00257351
Dispersion correction	-0.019109182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.36880	-40.44310	-2.07430
y	-2.14847	1.99391	-0.15457
z	13.25831	-10.42215	2.83615
μ [Debye]			8.93990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.28048054	Eh
Final Single Point Energy	-2413.29958972
CPCM Dielectric	-0.04246616	Eh
Nuclear Repulsion	2574.66849262	Eh
Dispersion correction	-0.019109182	Eh

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