fluopicolide_CONF11_water

Title:	fluopicolide_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396872
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_CONF11_water
Cl	0.256540	3.425073	0.601410
Cl	-0.101875	0.089089	-2.149560
Cl	-4.220773	-1.354820	0.981949
F	4.699084	0.880352	-0.384108
F	4.738392	-0.464814	1.295109
F	4.072193	-1.162417	-0.624161
O	-3.332323	1.032070	-1.507899
N	-2.227567	1.420491	0.419490
N	0.512738	-0.434340	1.378216
C	-1.414226	1.012459	1.548072
C	0.036424	0.793441	1.211584
C	0.858495	1.817037	0.749601
C	2.633633	0.260732	0.556544
C	-2.117689	-0.773534	-0.590307
C	2.173769	1.557641	0.414695
C	-2.615140	0.643785	-0.597560
C	1.766076	-0.701804	1.054755
C	4.038909	-0.116259	0.208113
C	-0.996064	-1.138176	-1.323985
C	-2.813145	-1.777806	0.069828
C	-0.560807	-2.450121	-1.385716
C	-2.402623	-3.098747	0.027848
C	-1.272915	-3.425104	-0.705666
H	-1.802991	0.100613	1.999176
H	-1.509717	1.793104	2.302479
H	-2.548489	2.378602	0.396068
H	2.809272	2.353486	0.050969
H	2.089092	-1.725304	1.205664
H	0.320230	-2.710260	-1.955603
H	-2.956465	-3.862504	0.555460
H	-0.942517	-4.453738	-0.746305

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	1.723395
Cl2	C19	1.728389
Cl3	C20	1.729826
F4	C18	1.334088
F5	C18	1.338778
F6	C18	1.337249
O7	C16	1.222225
N8	C10	1.449728
N8	C16	1.337115
N8	H26	1.010701
N9	C17	1.321749
N9	C11	1.327436
C10	H25	1.089796
C10	H24	1.089080
C10	C11	1.505184
C11	C12	1.391753
C12	C15	1.381808
C13	C15	1.383318
C13	C17	1.388288
C13	C18	1.496104
C14	C16	1.502100
C14	C19	1.388989
C14	C20	1.388524
C15	H27	1.081448
C17	H28	1.083820
C19	C21	1.383640
C20	C22	1.383899
C21	H29	1.081050
C21	C23	1.385698
C22	H30	1.080944
C22	C23	1.385926
C23	H31	1.081158

Solvation input


CPCM Dielectric	-0.03612472Eh
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	-2403.35171517	Eh
Nuclear Repulsion	2505.91234312	Eh
Electronic Energy	-4909.26405829	Eh
One Electron Energy	-8295.24073630	Eh
Two Electron Energy	3385.97667801	Eh
Potential Energy	-4800.90571545	Eh
Kinetic Energy	2397.55400028	Eh
Virial Ratio	2.00241818
Dispersion correction	-0.021385843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37599	12.69435	1.31836
y	-7.92846	7.31855	-0.60992
z	4.04457	-2.23823	1.80634
μ [Debye]			5.89178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35171517	Eh
Final Single Point Energy	-2403.37310101
CPCM Dielectric	-0.03612472	Eh
Nuclear Repulsion	2505.91234312	Eh
Dispersion correction	-0.021385843	Eh

Report data

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