fluopicolide_CONF30_water

Title:	fluopicolide_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396862
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_CONF30_water
Cl	0.262152	2.058547	2.917637
Cl	0.204938	-1.757280	-0.681833
Cl	-4.995762	-0.390937	-0.616371
F	4.739010	-0.277378	1.460503
F	4.753227	-0.307753	-0.691360
F	5.357798	1.461795	0.364024
O	-2.151992	-0.026657	1.302359
N	-1.659836	1.077077	-0.616888
N	1.159958	1.594942	-0.908359
C	-0.969843	2.188842	0.005951
C	0.480445	1.831690	0.208985
C	1.091141	1.686064	1.451042
C	3.065431	0.945913	0.352226
C	-2.426663	-1.185288	-0.744685
C	2.396864	1.231300	1.529197
C	-2.069549	0.013249	0.086030
C	2.405434	1.163062	-0.849766
C	4.478447	0.452388	0.372171
C	-1.436517	-2.083712	-1.124090
C	-3.739387	-1.481351	-1.086350
C	-1.730546	-3.233308	-1.836286
C	-4.062690	-2.622799	-1.800576
C	-3.049964	-3.493260	-2.171080
H	-1.471140	2.461039	0.929809
H	-1.039338	3.046918	-0.660584
H	-1.515161	0.954399	-1.608738
H	2.867579	1.101779	2.494877
H	2.892911	0.987432	-1.800670
H	-0.944607	-3.918439	-2.121425
H	-5.090257	-2.833381	-2.061813
H	-3.292581	-4.388655	-2.726463

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	1.725360
Cl2	C19	1.731047
Cl3	C20	1.728688
F4	C18	1.336008
F5	C18	1.335821
F6	C18	1.338741
O7	C16	1.219773
N8	C10	1.449152
N8	H26	1.009825
N8	C16	1.339287
N9	C17	1.319532
N9	C11	1.329002
C10	C11	1.507354
C10	H24	1.085773
C10	H25	1.088757
C11	C12	1.391712
C12	C15	1.384858
C13	C18	1.496856
C13	C17	1.388357
C13	C15	1.383361
C14	C16	1.501369
C14	C20	1.388392
C14	C19	1.389785
C15	H27	1.082075
C17	H28	1.082912
C19	C21	1.383925
C20	C22	1.384755
C21	C23	1.385830
C21	H29	1.080930
C22	H30	1.080964
C22	C23	1.385853
C23	H31	1.081224

Solvation input


CPCM Dielectric	-0.03447336Eh
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	-2403.35409710	Eh
Nuclear Repulsion	2400.70879330	Eh
Electronic Energy	-4804.06289040	Eh
One Electron Energy	-8085.62428739	Eh
Two Electron Energy	3281.56139699	Eh
Potential Energy	-4800.89255886	Eh
Kinetic Energy	2397.53846176	Eh
Virial Ratio	2.00242567
Dispersion correction	-0.018148016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84902	14.84300	-0.00601
y	-3.09277	2.92606	-0.16671
z	-10.30712	8.09324	-2.21388
μ [Debye]			5.64320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.3540971	Eh
Final Single Point Energy	-2403.37224511
CPCM Dielectric	-0.03447336	Eh
Nuclear Repulsion	2400.7087933	Eh
Dispersion correction	-0.018148016	Eh

Report data

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