fluopicolide_CONF28_water

Title:	fluopicolide_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396864
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_CONF28_water
Cl	0.285407	3.488030	-0.003636
Cl	0.197127	-1.501421	-1.216139
Cl	-4.990596	-0.683324	-0.072878
F	5.190782	1.650945	0.126907
F	5.174202	-0.066724	1.424144
F	4.600351	-0.268310	-0.637058
O	-2.121394	1.112691	-0.830008
N	-1.685001	0.090095	1.146741
N	1.120221	0.126663	1.915672
C	-1.008440	1.208365	1.770577
C	0.457513	1.169725	1.424870
C	1.101028	2.098876	0.613172
C	3.094366	0.817431	0.790614
C	-2.431280	-1.234050	-0.693392
C	2.434854	1.922085	0.284609
C	-2.067081	0.111264	-0.135837
C	2.390965	-0.054874	1.610481
C	4.518386	0.537596	0.429108
C	-1.446416	-2.045345	-1.244134
C	-3.744770	-1.679906	-0.739740
C	-1.748750	-3.270019	-1.813696
C	-4.076093	-2.903105	-1.297995
C	-3.069176	-3.690939	-1.833175
H	-1.122323	1.113466	2.848979
H	-1.487426	2.137973	1.478530
H	-1.576670	-0.811183	1.588966
H	2.933179	2.638513	-0.354777
H	2.864193	-0.928555	2.041385
H	-0.968614	-3.886590	-2.237761
H	-5.103758	-3.237662	-1.317008
H	-3.317671	-4.646522	-2.273942

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	1.724946
Cl2	C19	1.731436
Cl3	C20	1.729151
F4	C18	1.335286
F5	C18	1.336186
F6	C18	1.338997
O7	C16	1.219705
N8	C10	1.448252
N8	H26	1.009753
N8	C16	1.338447
N9	C17	1.319427
N9	C11	1.329679
C10	C11	1.506660
C10	H25	1.085767
C10	H24	1.088543
C11	C12	1.391505
C12	C15	1.385027
C13	C18	1.495603
C13	C15	1.382482
C13	C17	1.388478
C14	C16	1.501126
C14	C20	1.387873
C14	C19	1.389775
C15	H27	1.081856
C17	H28	1.083024
C19	C21	1.384064
C20	C22	1.384789
C21	C23	1.386030
C21	H29	1.081019
C22	H30	1.080919
C22	C23	1.385995
C23	H31	1.081279

Solvation input


CPCM Dielectric	-0.03453972Eh
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	-2403.35422911	Eh
Nuclear Repulsion	2397.13121219	Eh
Electronic Energy	-4800.48544130	Eh
One Electron Energy	-8078.47828502	Eh
Two Electron Energy	3277.99284372	Eh
Potential Energy	-4800.89769622	Eh
Kinetic Energy	2397.54346711	Eh
Virial Ratio	2.00242363
Dispersion correction	-0.018049095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.16213	15.09998	-0.06215
y	-10.10054	8.15492	-1.94562
z	2.57081	-1.49205	1.07876
μ [Debye]			5.65687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35422911	Eh
Final Single Point Energy	-2403.37227821
CPCM Dielectric	-0.03453972	Eh
Nuclear Repulsion	2397.13121219	Eh
Dispersion correction	-0.018049095	Eh

Report data

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