epoxiconazole_RR_CONF5_water

Title:	epoxiconazole_RR_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438007
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RR_CONF5_water
Cl	1.390596	-2.306053	1.144714
F	-3.272245	3.103597	1.546766
O	-0.028346	-0.452313	-2.580932
N	2.497835	1.333663	-0.579372
N	2.336580	2.511927	0.026971
N	3.680357	1.182463	1.237126
C	0.476788	0.265416	-1.471905
C	0.451445	-1.205688	-1.483456
C	1.780798	0.977504	-1.778590
C	-0.527828	1.016094	-0.666443
C	-0.555693	-1.965050	-0.700700
C	-1.546183	1.720926	-1.296146
C	-0.448427	1.028075	0.721952
C	-0.214636	-2.533760	0.521670
C	-1.857179	-2.135939	-1.159073
C	-2.478838	2.431939	-0.555068
C	-1.370984	1.732665	1.478335
C	3.289476	0.553241	0.157847
C	-1.123954	-3.259213	1.272312
C	-2.780799	-2.860446	-0.421380
C	-2.371167	2.422532	0.821297
C	-2.414433	-3.424227	0.791772
C	3.062946	2.371328	1.104072
H	1.389150	-1.727220	-1.671958
H	1.589325	1.888836	-2.343278
H	2.421108	0.338663	-2.386820
H	-1.626193	1.719740	-2.375306
H	0.328730	0.473328	1.232877
H	-2.150118	-1.698508	-2.103446
H	-3.275158	2.979070	-1.041733
H	-1.316294	1.738454	2.558619
H	3.575750	-0.441855	-0.143341
H	-0.831027	-3.688221	2.220636
H	-3.787289	-2.985307	-0.796803
H	-3.129738	-3.992103	1.370947
H	3.161163	3.167665	1.824689

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	C14	1.736895
F2	C21	1.342422
O3	C7	1.414297
O3	C8	1.415001
N4	C18	1.333884
N4	N5	1.334901
N4	C9	1.441914
N5	C23	1.306722
N6	C18	1.309027
N6	C23	1.346217
C7	C8	1.471368
C7	C9	1.517092
C7	C10	1.490483
C8	H24	1.089412
C8	C11	1.484475
C9	H25	1.089064
C9	H26	1.089981
C10	C13	1.390715
C10	C12	1.389374
C11	C15	1.390387
C11	C14	1.390661
C12	H27	1.082123
C12	C16	1.387293
C13	H28	1.082941
C13	C17	1.385523
C14	C19	1.384415
C15	C20	1.386425
C15	H29	1.081203
C16	C21	1.380602
C16	H30	1.081814
C17	C21	1.381297
C17	H31	1.081683
C18	H32	1.078371
C19	H33	1.081283
C19	C22	1.386897
C20	C22	1.387015
C20	H34	1.081460
C22	H35	1.081475
C23	H36	1.078466

Solvation input


CPCM Dielectric	-0.03090094Eh
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	-1455.22261949	Eh
Nuclear Repulsion	2075.12339143	Eh
Electronic Energy	-3530.34601091	Eh
One Electron Energy	-6115.33026937	Eh
Two Electron Energy	2584.98425846	Eh
Potential Energy	-2905.79313084	Eh
Kinetic Energy	1450.57051136	Eh
Virial Ratio	2.00320709
Dispersion correction	-0.021603798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17165	1.59267	-0.57898
y	-1.96223	0.62827	-1.33396
z	-6.51121	5.40102	-1.11019
μ [Debye]			4.65031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22261949	Eh
Final Single Point Energy	-1455.24422328
CPCM Dielectric	-0.03090094	Eh
Nuclear Repulsion	2075.12339143	Eh
Dispersion correction	-0.021603798	Eh

Report data

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