fluquinconazole_CONF1_water

Title:	fluquinconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437336
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H8Cl2FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
fluquinconazole_CONF1_water
Cl	-0.874335	0.338833	-2.252399
Cl	-5.337093	-1.738650	-0.123890
F	5.964479	-2.067657	-0.199619
O	0.917040	-2.350414	0.272833
N	0.328548	-0.165114	0.405890
N	1.913435	1.573277	0.314050
N	-0.304042	2.100826	0.538292
N	-1.242666	2.047465	1.496643
N	-1.514361	3.863825	0.202496
C	2.647579	-0.732875	0.186882
C	0.716926	1.150962	0.417013
C	1.271374	-1.190986	0.296798
C	-1.041211	-0.537622	0.293094
C	2.912961	0.639754	0.165962
C	3.678595	-1.664806	0.062173
C	4.232206	1.077589	0.013941
C	-1.707473	-0.351224	-0.910465
C	-1.704043	-1.116763	1.360716
C	4.958261	-1.194685	-0.081202
C	5.254237	0.164693	-0.111395
C	-3.038515	-0.707918	-1.047631
C	-3.027450	-1.496595	1.240112
C	-0.481397	3.195217	-0.223055
C	-3.681603	-1.281106	0.036273
C	-1.936391	3.122211	1.252976
H	3.475994	-2.727268	0.077521
H	4.441711	2.138020	-0.003027
H	-1.186015	-1.261506	2.298272
H	6.277632	0.494430	-0.229879
H	-3.554868	-0.549436	-1.983548
H	-3.540466	-1.947813	2.077170
H	0.153132	3.443654	-1.058162
H	-2.785371	3.392478	1.859824

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	1.723683
Cl2	C24	1.725006
F3	C19	1.337377
O4	C12	1.212601
N5	C12	1.397582
N5	C11	1.372231
N5	C13	1.423982
N6	C14	1.375663
N6	C11	1.273022
N7	C11	1.399759
N7	N8	1.342497
N7	C23	1.344915
N8	C25	1.302193
N9	C25	1.353369
N9	C23	1.301977
C10	C12	1.454609
C10	C15	1.395364
C10	C14	1.398204
C13	C17	1.388238
C13	C18	1.383679
C14	C16	1.398291
C15	C19	1.370808
C15	H26	1.081715
C16	C20	1.376094
C16	H27	1.081062
C17	C21	1.384817
C18	C22	1.382108
C18	H28	1.080886
C19	C20	1.391554
C20	H29	1.081713
C21	H30	1.080591
C21	C24	1.384541
C22	H31	1.080486
C22	C24	1.386932
C23	H32	1.077846
C25	H33	1.077996

Solvation input


CPCM Dielectric	-0.02998295Eh
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	-1983.87156395	Eh
Nuclear Repulsion	2440.68866650	Eh
Electronic Energy	-4424.56023045	Eh
One Electron Energy	-7572.88239751	Eh
Two Electron Energy	3148.32216706	Eh
Potential Energy	-3962.34724013	Eh
Kinetic Energy	1978.47567618	Eh
Virial Ratio	2.00272730
Dispersion correction	-0.019394032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81121	-5.11510	0.69611
y	6.63768	-5.97307	0.66462
z	6.28411	-6.12141	0.16270
μ [Debye]			2.48104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1983.87156395	Eh
Final Single Point Energy	-1983.89095799
CPCM Dielectric	-0.02998295	Eh
Nuclear Repulsion	2440.6886665	Eh
Dispersion correction	-0.019394032	Eh

Report data

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