epoxiconazole_RR_CONF8_water

Title:	epoxiconazole_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438004
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_CONF8_water
Cl	0.049872	-3.151487	1.701927
F	-2.893288	3.321431	1.259844
O	1.035226	-0.666422	-1.758326
N	2.832789	1.398494	-0.138202
N	3.279598	1.741916	-1.348977
N	2.993108	3.564276	-0.069243
C	1.062931	-0.251915	-0.405958
C	0.736396	-1.635652	-0.772838
C	2.430306	0.047125	0.163950
C	-0.014102	0.688171	0.014275
C	-0.662748	-2.121763	-0.690955
C	-0.504392	0.629708	1.314576
C	-0.502929	1.652917	-0.857174
C	-1.080444	-2.848008	0.419014
C	-1.592953	-1.858646	-1.689303
C	-1.479544	1.515057	1.744538
C	-1.477710	2.548783	-0.442452
C	2.650546	2.492128	0.601499
C	-2.377781	-3.314471	0.542972
C	-2.896911	-2.318137	-1.581658
C	-1.947539	2.460571	0.852478
C	-3.288622	-3.046977	-0.468324
C	3.365900	3.042880	-1.252157
H	1.508194	-2.391891	-0.637005
H	3.179566	-0.641701	-0.223407
H	2.410262	-0.063691	1.247461
H	-0.135138	-0.119259	2.004478
H	-0.133522	1.713664	-1.872101
H	-1.294956	-1.287572	-2.557885
H	-1.869935	1.466353	2.752159
H	-1.862944	3.301324	-1.117378
H	2.286782	2.459411	1.616403
H	-2.676017	-3.874648	1.418446
H	-3.607187	-2.104959	-2.368844
H	-4.304229	-3.407498	-0.378378
H	3.721327	3.645022	-2.073441

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	1.736542
F2	C21	1.342188
O3	C7	1.414738
O3	C8	1.414176
N4	C18	1.332819
N4	N5	1.335497
N4	C9	1.442042
N5	C23	1.307413
N6	C18	1.310246
N6	C23	1.345404
C7	C10	1.490086
C7	C8	1.468317
C7	C9	1.511269
C8	H24	1.089046
C8	C11	1.483446
C9	H25	1.088998
C9	H26	1.089348
C10	C13	1.388924
C10	C12	1.390894
C11	C15	1.389680
C11	C14	1.390659
C12	H27	1.083174
C12	C16	1.385508
C13	C17	1.387360
C13	H28	1.081771
C14	C19	1.384210
C15	H29	1.081371
C15	C20	1.386732
C16	H30	1.081701
C16	C21	1.381589
C17	H31	1.081780
C17	C21	1.380349
C18	H32	1.078622
C19	C22	1.387049
C19	H33	1.081294
C20	C22	1.387140
C20	H34	1.081480
C22	H35	1.081445
C23	H36	1.078615

Solvation input


CPCM Dielectric	-0.03337027Eh
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	-1455.22442615	Eh
Nuclear Repulsion	2047.54009119	Eh
Electronic Energy	-3502.76451734	Eh
One Electron Energy	-6059.98618218	Eh
Two Electron Energy	2557.22166484	Eh
Potential Energy	-2905.80521801	Eh
Kinetic Energy	1450.58079186	Eh
Virial Ratio	2.00320122
Dispersion correction	-0.020866525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16178	-1.02124	-0.85946
y	-0.21007	-1.55942	-1.76949
z	-5.60121	6.61170	1.01049
μ [Debye]			5.62125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22442615	Eh
Final Single Point Energy	-1455.24529268
CPCM Dielectric	-0.03337027	Eh
Nuclear Repulsion	2047.54009119	Eh
Dispersion correction	-0.020866525	Eh

Report data

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