fluopicolide_CONF6_octanol

Title:	fluopicolide_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396878
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_CONF6_octanol
Cl	0.790825	1.427048	-1.930092
Cl	-3.880849	1.443534	-1.805479
Cl	-0.565944	-1.977684	0.692784
F	3.644251	-1.971974	1.807166
F	4.836230	-0.506875	0.779123
F	4.355048	-0.237537	2.858623
O	-3.579179	-0.476534	1.215186
N	-2.149966	1.269248	1.142113
N	0.562331	1.040229	1.999879
C	-1.069589	2.012865	0.536900
C	0.265467	1.342678	0.742013
C	1.146930	1.032065	-0.288661
C	2.620002	0.075929	1.311197
C	-2.182234	-0.316533	-0.681904
C	2.337418	0.383117	-0.006751
C	-2.701539	0.152347	0.651053
C	1.693701	0.427680	2.285922
C	3.868659	-0.657640	1.686820
C	-2.708319	0.172848	-1.871067
C	-1.239798	-1.335060	-0.764124
C	-2.313787	-0.319594	-3.102940
C	-0.821676	-1.843042	-1.982240
C	-1.369067	-1.331502	-3.147456
H	-1.042185	2.990524	1.018681
H	-1.273325	2.203138	-0.514155
H	-2.465368	1.562454	2.057186
H	3.017543	0.129093	-0.809190
H	1.868254	0.209317	3.333176
H	-2.739156	0.077359	-4.014229
H	-0.082795	-2.631580	-2.022892
H	-1.053066	-1.724853	-4.104186

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	1.725433
Cl2	C19	1.730252
Cl3	C20	1.729053
F4	C18	1.338774
F5	C18	1.335229
F6	C18	1.336482
O7	C16	1.218191
N8	C16	1.338970
N8	C10	1.444460
N8	H26	1.011339
N9	C11	1.327340
N9	C17	1.317966
C10	H24	1.090266
C10	H25	1.087395
C10	C11	1.507845
C11	C12	1.391311
C12	C15	1.384871
C13	C18	1.496115
C13	C17	1.389910
C13	C15	1.382463
C14	C16	1.505424
C14	C20	1.390087
C14	C19	1.389377
C15	H27	1.082131
C17	H28	1.083924
C19	C21	1.384076
C20	C22	1.384442
C21	C23	1.385076
C21	H29	1.081184
C22	H30	1.081383
C22	C23	1.385294
C23	H31	1.081626

Solvation input


CPCM Dielectric	-0.03011510Eh
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	-2403.35845824	Eh
Nuclear Repulsion	2521.32430861	Eh
Electronic Energy	-4924.68276685	Eh
One Electron Energy	-8325.98539243	Eh
Two Electron Energy	3401.30262558	Eh
Potential Energy	-4800.90857954	Eh
Kinetic Energy	2397.55012131	Eh
Virial Ratio	2.00242261
Dispersion correction	-0.021964259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.58648	12.16312	1.57664
y	3.95567	-2.72201	1.23366
z	-5.66540	3.94332	-1.72208
μ [Debye]			6.71211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35845824	Eh
Final Single Point Energy	-2403.3804225
CPCM Dielectric	-0.0301151	Eh
Nuclear Repulsion	2521.32430861	Eh
Dispersion correction	-0.021964259	Eh

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