Ethiprole_CONF2_octanol

Title:	Ethiprole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352418
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_CONF2_octanol
Cl	-0.344660	1.906654	1.684181
Cl	-0.740501	-1.634964	-2.325906
S	4.433834	-0.679070	0.202698
F	-5.241350	-1.155876	0.991833
F	-5.398416	0.988174	0.944445
F	-5.584188	-0.141163	-0.874218
O	4.183980	-1.909325	1.050837
N	0.693580	0.180171	-0.479603
N	1.215070	0.907728	-1.479756
N	1.320796	-1.201612	1.356778
N	4.177709	1.826263	-2.981249
C	1.626141	-0.454732	0.279280
C	2.846554	-0.090728	-0.268039
C	-0.698318	0.128348	-0.299281
C	2.508743	0.737637	-1.357589
C	-1.304540	0.878209	0.701241
C	-1.486760	-0.684670	-1.107444
C	-3.438760	0.022832	0.068983
C	4.929548	0.656911	1.333410
C	-2.673773	0.830424	0.894556
C	-2.857258	-0.740196	-0.933723
C	4.029511	0.816568	2.536742
C	-4.923133	-0.066976	0.282793
C	3.415053	1.349761	-2.264161
H	5.953415	0.411600	1.626067
H	4.974238	1.561660	0.722108
H	-3.121097	1.424146	1.679185
H	-3.451334	-1.375119	-1.577027
H	2.083206	-1.771825	1.696828
H	0.419050	-1.655691	1.378682
H	3.974181	-0.098579	3.124149
H	4.435141	1.595828	3.182675
H	3.020429	1.118089	2.257311

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	1.716170
Cl2	C17	1.715987
S3	C19	1.819090
S3	O7	1.515023
S3	C13	1.757042
F4	C23	1.337798
F5	C23	1.333049
F6	C23	1.334606
N8	N9	1.342236
N8	C14	1.404486
N8	C12	1.359660
N9	C15	1.310513
N10	H29	1.010963
N10	C12	1.346130
N10	H30	1.009858
N11	C24	1.150180
C12	C13	1.386169
C13	C15	1.409760
C14	C16	1.389547
C14	C17	1.391318
C15	C24	1.420551
C16	C20	1.383638
C17	C21	1.382580
C18	C20	1.385273
C18	C23	1.502379
C18	C21	1.387723
C19	H26	1.092821
C19	C22	1.511147
C19	H25	1.092762
C20	H27	1.080855
C21	H28	1.081616
C22	H32	1.090418
C22	H33	1.089607
C22	H31	1.088854

Solvation input


CPCM Dielectric	-0.03332230Eh
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	-2413.28683219	Eh
Nuclear Repulsion	2601.11620610	Eh
Electronic Energy	-5014.40303829	Eh
One Electron Energy	-8493.85796625	Eh
Two Electron Energy	3479.45492795	Eh
Potential Energy	-4820.39208383	Eh
Kinetic Energy	2407.10525164	Eh
Virial Ratio	2.00256806
Dispersion correction	-0.020266753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.55726	-35.31591	-1.75865
y	0.92760	-1.13932	-0.21172
z	13.21292	-10.96469	2.24824
μ [Debye]			7.27516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.28683219	Eh
Final Single Point Energy	-2413.30709894
CPCM Dielectric	-0.0333223	Eh
Nuclear Repulsion	2601.1162061	Eh
Dispersion correction	-0.020266753	Eh

Report data

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