fluopicolide_CONF9_octanol

Title:	fluopicolide_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396875
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_CONF9_octanol
Cl	0.838828	0.944907	-2.221628
Cl	-3.981160	1.222054	-1.872173
Cl	-0.589376	-1.777400	1.029661
F	4.936192	0.374381	1.699282
F	3.775780	-0.937281	2.947641
F	4.251460	-1.510944	0.927610
O	-3.502437	-0.044797	1.442202
N	-2.030492	1.576860	0.894529
N	0.669514	1.391732	1.705094
C	-0.953067	2.100146	0.088025
C	0.361596	1.437263	0.415414
C	1.208645	0.878810	-0.537139
C	2.652032	0.182860	1.216368
C	-2.250901	-0.350845	-0.540590
C	2.367738	0.237948	-0.136066
C	-2.651147	0.406253	0.697746
C	1.772232	0.788717	2.104051
C	3.903237	-0.477156	1.700104
C	-2.847917	-0.081817	-1.766114
C	-1.345347	-1.402970	-0.479877
C	-2.554356	-0.819421	-2.899788
C	-1.028670	-2.155046	-1.598399
C	-1.641138	-1.856874	-2.804480
H	-0.870954	3.165706	0.303801
H	-1.192819	2.026290	-0.969968
H	-2.260557	2.072480	1.744297
H	3.021326	-0.211489	-0.872405
H	1.959415	0.791029	3.171253
H	-3.032165	-0.591165	-3.842577
H	-0.316818	-2.966062	-1.529917
H	-1.403405	-2.441308	-3.683004

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	1.725873
Cl2	C19	1.730771
Cl3	C20	1.729276
F4	C18	1.338698
F5	C18	1.335780
F6	C18	1.336684
O7	C16	1.217520
N8	C16	1.339499
N8	H26	1.010284
N8	C10	1.443995
N9	C17	1.318628
N9	C11	1.326711
C10	H24	1.090284
C10	H25	1.087329
C10	C11	1.508289
C11	C12	1.391661
C12	C15	1.383857
C13	C15	1.383089
C13	C18	1.495037
C13	C17	1.388918
C14	C19	1.389501
C14	C20	1.389490
C14	C16	1.505613
C15	H27	1.082297
C17	H28	1.083496
C19	C21	1.383999
C20	C22	1.384556
C21	C23	1.385409
C21	H29	1.081320
C22	C23	1.385155
C22	H30	1.081282
C23	H31	1.081612

Solvation input


CPCM Dielectric	-0.02988999Eh
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	-2403.35824993	Eh
Nuclear Repulsion	2516.17284755	Eh
Electronic Energy	-4919.53109749	Eh
One Electron Energy	-8315.66171581	Eh
Two Electron Energy	3396.13061832	Eh
Potential Energy	-4800.91480480	Eh
Kinetic Energy	2397.55655486	Eh
Virial Ratio	2.00241984
Dispersion correction	-0.021827428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90179	12.40146	1.49968
y	3.13854	-2.38924	0.74931
z	-6.33747	4.29527	-2.04220
μ [Debye]			6.71587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35824993	Eh
Final Single Point Energy	-2403.38007736
CPCM Dielectric	-0.02988999	Eh
Nuclear Repulsion	2516.17284755	Eh
Dispersion correction	-0.021827428	Eh

Report data

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