fluopicolide_CONF8_octanol

Title:	fluopicolide_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396876
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF8_octanol
Cl	0.797779	1.334918	-2.068208
Cl	-3.786788	1.307954	-1.959638
Cl	-0.575993	-1.863762	0.964485
F	4.448329	-0.019976	2.645891
F	3.419096	-1.852422	2.194496
F	4.612383	-0.891906	0.684626
O	-3.562784	-0.281495	1.259151
N	-2.139224	1.452178	1.013206
N	0.566430	1.236053	1.879879
C	-1.049948	2.129295	0.347053
C	0.271956	1.450487	0.602203
C	1.137160	1.035495	-0.403396
C	2.564715	0.115900	1.255523
C	-2.130676	-0.334123	-0.617646
C	2.295634	0.348013	-0.078589
C	-2.676510	0.281836	0.643356
C	1.668789	0.594086	2.206265
C	3.766243	-0.661145	1.690376
C	-2.622765	0.030562	-1.864664
C	-1.200864	-1.366224	-0.568046
C	-2.204938	-0.593246	-3.027488
C	-0.757410	-2.001845	-1.714812
C	-1.268799	-1.610248	-2.941285
H	-1.006072	3.140829	0.750708
H	-1.253328	2.237810	-0.716177
H	-2.482377	1.852194	1.874249
H	2.957616	0.005881	-0.862257
H	1.845736	0.451234	3.266496
H	-2.603980	-0.291715	-3.985912
H	-0.027617	-2.797194	-1.651670
H	-0.932875	-2.105322	-3.842195

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	C12	1.725234
Cl2	C19	1.730809
Cl3	C20	1.728195
F4	C18	1.337665
F5	C18	1.339324
F6	C18	1.334442
O7	C16	1.217385
N8	C16	1.339838
N8	H26	1.009535
N8	C10	1.445258
N9	C11	1.328591
N9	C17	1.316755
C10	H25	1.087932
C10	H24	1.089983
C10	C11	1.507751
C11	C12	1.389973
C12	C15	1.385710
C13	C17	1.391135
C13	C15	1.380629
C13	C18	1.495515
C14	C19	1.389317
C14	C20	1.390051
C14	C16	1.505811
C15	H27	1.081393
C17	H28	1.084346
C19	C21	1.384152
C20	C22	1.384102
C21	C23	1.384948
C21	H29	1.081079
C22	H30	1.081279
C22	C23	1.385317
C23	H31	1.081472

Solvation input


CPCM Dielectric	-0.03012409Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.35774107	Eh
Nuclear Repulsion	2534.00840623	Eh
Electronic Energy	-4937.36614731	Eh
One Electron Energy	-8351.36512186	Eh
Two Electron Energy	3413.99897455	Eh
Potential Energy	-4800.91811236	Eh
Kinetic Energy	2397.56037129	Eh
Virial Ratio	2.00241803
Dispersion correction	-0.022268266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12875	11.73024	1.60149
y	3.85852	-2.79595	1.06256
z	-5.81666	3.99315	-1.82352
μ [Debye]			6.73409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35774107	Eh
Final Single Point Energy	-2403.38000934
CPCM Dielectric	-0.03012409	Eh
Nuclear Repulsion	2534.00840623	Eh
Dispersion correction	-0.022268266	Eh

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