fluopicolide_CONF41_octanol

Title:	fluopicolide_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396884
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_CONF41_octanol
Cl	0.376795	2.744787	-0.749567
Cl	0.105793	-1.170367	-1.786704
Cl	-4.813418	-0.860715	0.353102
F	5.213355	0.147145	2.199733
F	4.734305	-0.791191	0.326065
F	5.293718	1.282313	0.375112
O	-1.394668	-1.385778	1.272170
N	-1.715499	0.734306	0.552698
N	1.125636	0.469707	2.389444
C	-0.997151	1.364073	1.638208
C	0.491888	1.194393	1.479493
C	1.184408	1.742658	0.400246
C	3.165761	0.711197	1.194044
C	-2.414032	-1.074653	-0.845143
C	2.532982	1.496686	0.243957
C	-1.796871	-0.595932	0.437797
C	2.421196	0.231671	2.261331
C	4.605556	0.341899	1.027967
C	-1.601913	-1.412547	-1.921036
C	-3.781820	-1.270939	-0.973554
C	-2.126873	-1.929302	-3.092749
C	-4.335450	-1.783456	-2.134879
C	-3.497451	-2.113031	-3.188296
H	-1.299100	0.934496	2.592445
H	-1.270227	2.419028	1.654397
H	-2.051171	1.307736	-0.205426
H	3.067932	1.911551	-0.600032
H	2.872561	-0.369625	3.041545
H	-1.478146	-2.188825	-3.917954
H	-5.403966	-1.926506	-2.218011
H	-3.918527	-2.520210	-4.097474

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	1.725854
Cl2	C19	1.730016
Cl3	C20	1.729883
F4	C18	1.334310
F5	C18	1.339080
F6	C18	1.335726
O7	C16	1.217293
N8	C16	1.337668
N8	H26	1.008092
N8	C10	1.446016
N9	C17	1.323461
N9	C11	1.324695
C10	H25	1.089845
C10	C11	1.507056
C10	H24	1.089164
C11	C12	1.394616
C12	C15	1.379703
C13	C15	1.385665
C13	C18	1.495651
C13	C17	1.386876
C14	C20	1.387754
C14	C16	1.501998
C14	C19	1.389696
C15	H27	1.081944
C17	H28	1.083523
C19	C21	1.384027
C20	C22	1.384867
C21	C23	1.386135
C21	H29	1.081278
C22	H30	1.081250
C22	C23	1.385839
C23	H31	1.081529

Solvation input


CPCM Dielectric	-0.03197112Eh
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	-2403.36289956	Eh
Nuclear Repulsion	2402.05716485	Eh
Electronic Energy	-4805.42006442	Eh
One Electron Energy	-8088.09337804	Eh
Two Electron Energy	3282.67331362	Eh
Potential Energy	-4800.91447613	Eh
Kinetic Energy	2397.55157657	Eh
Virial Ratio	2.00242386
Dispersion correction	-0.018083441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.26879	16.18285	-1.08593
y	-1.95838	3.58842	1.63004
z	-3.22941	1.14475	-2.08465
μ [Debye]			7.27063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36289956	Eh
Final Single Point Energy	-2403.380983
CPCM Dielectric	-0.03197112	Eh
Nuclear Repulsion	2402.05716485	Eh
Dispersion correction	-0.018083441	Eh

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