fluopicolide_CONF7_water

Title:	fluopicolide_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396848
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_CONF7_water
Cl	-0.081818	-1.440049	2.063331
Cl	0.102575	0.076831	-2.134648
Cl	-4.483557	-0.521542	0.608802
F	4.904704	1.761201	0.302083
F	4.826949	-0.360906	0.646784
F	4.296638	0.437271	-1.277896
O	-2.950155	1.583951	-1.821502
N	-2.024897	1.853150	0.217776
N	0.814949	2.117282	0.580985
C	-1.321438	1.360027	1.381343
C	0.137107	1.100915	1.104034
C	0.765635	-0.113322	1.358435
C	2.777246	0.781036	0.469923
C	-2.160408	-0.362067	-0.738831
C	2.100613	-0.283771	1.032369
C	-2.410358	1.117718	-0.829640
C	2.087334	1.969648	0.265691
C	4.204801	0.652927	0.040652
C	-1.054669	-0.940966	-1.349968
C	-3.082563	-1.209651	-0.137155
C	-0.851360	-2.309995	-1.340325
C	-2.908718	-2.582390	-0.116584
C	-1.786299	-3.123704	-0.721472
H	-1.820554	0.483646	1.787222
H	-1.397081	2.128491	2.150008
H	-2.147918	2.852557	0.137424
H	2.584444	-1.233640	1.214777
H	2.575618	2.836386	-0.163479
H	0.022075	-2.736835	-1.812706
H	-3.639236	-3.220811	0.360196
H	-1.638086	-4.194682	-0.710740

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	1.724894
Cl2	C19	1.729407
Cl3	C20	1.729951
F4	C18	1.336593
F5	C18	1.335036
F6	C18	1.339220
O7	C16	1.221697
N8	C10	1.446345
N8	C16	1.336608
N8	H26	1.010151
N9	C11	1.328929
N9	C17	1.319155
C10	H25	1.089543
C10	H24	1.087151
C10	C11	1.507114
C11	C12	1.390733
C12	C15	1.384752
C13	C18	1.496195
C13	C17	1.389420
C13	C15	1.381301
C14	C16	1.503491
C14	C20	1.389526
C14	C19	1.389702
C15	H27	1.081488
C17	H28	1.083440
C19	C21	1.384077
C20	C22	1.383856
C21	H29	1.080845
C21	C23	1.385356
C22	H30	1.080998
C22	C23	1.385184
C23	H31	1.081238

Solvation input


CPCM Dielectric	-0.03653465Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.35170641	Eh
Nuclear Repulsion	2523.38350460	Eh
Electronic Energy	-4926.73521101	Eh
One Electron Energy	-8330.09942054	Eh
Two Electron Energy	3403.36420953	Eh
Potential Energy	-4800.90857334	Eh
Kinetic Energy	2397.55686693	Eh
Virial Ratio	2.00241698
Dispersion correction	-0.022012477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.17461	13.03269	0.85807
y	-2.01900	0.45258	-1.56643
z	2.33503	-0.09668	2.23834
μ [Debye]			7.27867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35170641	Eh
Final Single Point Energy	-2403.37371889
CPCM Dielectric	-0.03653465	Eh
Nuclear Repulsion	2523.3835046	Eh
Dispersion correction	-0.022012477	Eh

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