fluquinconazole_CONF3_water

Title:	fluquinconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209175
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H8Cl2FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
fluquinconazole_CONF3_water
Cl	-0.920449	-0.425250	-2.519238
Cl	-5.398912	-1.536294	0.213497
F	5.940267	-2.006623	-0.141813
O	0.859270	-2.195477	-0.235334
N	0.309376	-0.032775	0.152233
N	1.919437	1.654516	0.458776
N	-0.321135	2.197508	0.536662
N	-0.526935	2.789948	1.723295
N	-2.057275	3.451344	0.217545
C	2.623244	-0.632021	0.051754
C	0.713580	1.260710	0.373957
C	1.236061	-1.060553	-0.037832
C	-1.068252	-0.392654	0.169279
C	2.911050	0.711218	0.317348
C	3.647015	-1.566553	-0.106543
C	4.245574	1.113609	0.428657
C	-1.745615	-0.621753	-1.022070
C	-1.735513	-0.526018	1.374498
C	4.941575	-1.130070	0.007615
C	5.260697	0.197462	0.275846
C	-3.082571	-0.975807	-1.019372
C	-3.075047	-0.873279	1.398422
C	-1.249242	2.599774	-0.347247
C	-3.731767	-1.097485	0.199404
C	-1.574170	3.525885	1.477245
H	3.427731	-2.605699	-0.312269
H	4.471113	2.150547	0.635100
H	-1.207374	-0.358920	2.303176
H	6.295690	0.500136	0.361020
H	-3.605430	-1.149439	-1.948957
H	-3.591774	-0.971608	2.341965
H	-1.269534	2.281705	-1.378226
H	-2.011718	4.150011	2.239430

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	C17	1.720763
Cl2	C24	1.723985
F3	C19	1.337183
O4	C12	1.212036
N5	C13	1.423960
N5	C12	1.396853
N5	C11	1.373188
N6	C14	1.375903
N6	C11	1.271365
N7	C11	1.405240
N7	C23	1.343315
N7	N8	1.342176
N8	C25	1.303397
N9	C25	1.351218
N9	C23	1.302720
C10	C12	1.454628
C10	C14	1.399165
C10	C15	1.395176
C13	C17	1.389467
C13	C18	1.384043
C14	C16	1.398307
C15	C19	1.370925
C15	H26	1.081773
C16	C20	1.375918
C16	H27	1.081077
C17	C21	1.383045
C18	C22	1.384021
C18	H28	1.081340
C19	C20	1.391448
C20	H29	1.081701
C21	C24	1.386245
C21	H30	1.080582
C22	C24	1.385350
C22	H31	1.080254
C23	H32	1.079119
C25	H33	1.077918

Solvation input


CPCM Dielectric	-0.03272568Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1983.86999648	Eh
Nuclear Repulsion	2431.03263770	Eh
Electronic Energy	-4414.90263418	Eh
One Electron Energy	-7553.11371088	Eh
Two Electron Energy	3138.21107670	Eh
Potential Energy	-3962.33381246	Eh
Kinetic Energy	1978.46381597	Eh
Virial Ratio	2.00273251
Dispersion correction	-0.019465341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38768	-4.98372	0.40396
y	8.17507	-7.75750	0.41757
z	7.19925	-6.91519	0.28406
μ [Debye]			1.64382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1983.86999648	Eh
Final Single Point Energy	-1983.88946182
CPCM Dielectric	-0.03272568	Eh
Nuclear Repulsion	2431.0326377	Eh
Dispersion correction	-0.019465341	Eh

Report data

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