oxpoconazole_CONF19_gas

Title:	oxpoconazole_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212366
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF19_gas
Cl	-5.202058	-0.898125	1.313447
O	2.999722	1.593287	0.618795
O	2.634621	-1.999396	-1.883356
N	2.607458	-0.465732	-0.210278
N	0.664260	-1.663556	-0.828777
N	-1.418041	-2.054611	-1.441350
C	1.953072	0.660946	0.528534
C	4.070450	-0.241200	-0.280023
C	4.192073	0.872765	0.758539
C	0.818175	1.311206	-0.255702
C	1.512245	0.254953	1.941363
C	4.867191	-1.469870	0.133480
C	4.520431	0.287362	-1.643860
C	0.350735	2.642864	0.325577
C	2.048704	-1.391192	-1.021036
C	-0.987101	3.089873	-0.278554
C	-2.104814	2.150204	0.080195
C	-0.010060	-2.060362	0.302903
C	-0.237655	-1.707057	-1.851085
C	-2.566848	1.194532	-0.816909
C	-2.648084	2.159055	1.363048
C	-1.288702	-2.289986	-0.101233
C	-3.523956	0.259670	-0.453016
C	-3.608840	1.238388	1.745258
C	-4.034897	0.285752	0.831722
H	4.311129	0.466193	1.772786
H	5.032932	1.537517	0.559848
H	-0.027763	0.625998	-0.278485
H	1.140206	1.461794	-1.290773
H	0.500926	-0.144598	1.949971
H	1.521379	1.129936	2.590113
H	2.177355	-0.490055	2.377851
H	4.810371	-2.262033	-0.609073
H	4.514236	-1.863651	1.087487
H	5.918494	-1.201773	0.251515
H	5.581540	0.539335	-1.600932
H	4.384002	-0.447510	-2.431503
H	3.975612	1.192957	-1.913013
H	0.226828	2.567678	1.409051
H	1.104722	3.412644	0.154589
H	-0.895369	3.164418	-1.365449
H	-1.216695	4.096357	0.079698
H	0.477716	-2.193629	1.251051
H	0.038661	-1.458625	-2.863834
H	-2.159615	1.156061	-1.820003
H	-2.312338	2.896547	2.083303
H	-2.123349	-2.613082	0.500434
H	-3.836176	-0.498378	-1.157117
H	-4.019973	1.256138	2.745308

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	C25	1.730864
O2	C7	1.404594
O2	C9	1.400136
O3	C15	1.206982
N4	C7	1.497821
N4	C8	1.481764
N4	C15	1.351300
N5	C15	1.424019
N5	C18	1.375813
N5	C19	1.363986
N6	C22	1.366764
N6	C19	1.296915
C7	C11	1.534681
C7	C10	1.525076
C8	C13	1.530331
C8	C9	1.527849
C8	C12	1.521647
C9	H26	1.099169
C9	H27	1.090145
C10	C14	1.526335
C10	H29	1.094419
C10	H28	1.088871
C11	H32	1.089922
C11	H31	1.089291
C11	H30	1.087420
C12	H35	1.091351
C12	H34	1.090766
C12	H33	1.087261
C13	H36	1.091460
C13	H38	1.090584
C13	H37	1.085832
C14	C16	1.534469
C14	H39	1.093125
C14	H40	1.091006
C16	C17	1.503649
C16	H41	1.093303
C16	H42	1.092734
C17	C21	1.393174
C17	C20	1.389813
C18	C22	1.360507
C18	H43	1.074556
C19	H44	1.078763
C20	C23	1.386521
C20	H45	1.083290
C21	C24	1.384473
C21	H46	1.084153
C22	H47	1.078439
C23	C25	1.382857
C23	H48	1.080683
C24	C25	1.386935
C24	H49	1.081409

Total SCF energy

	Value	Units
Total Energy	-1513.49175259	Eh
Nuclear Repulsion	2502.35112687	Eh
Electronic Energy	-4015.84287946	Eh
One Electron Energy	-7041.86925163	Eh
Two Electron Energy	3026.02637216	Eh
Potential Energy	-3021.69065641	Eh
Kinetic Energy	1508.19890382	Eh
Virial Ratio	2.00350938
Dispersion correction	-0.032158157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.34491	-32.69517	1.64974
y	12.59536	-11.36648	1.22888
z	0.83736	0.22274	1.06011
μ [Debye]			5.88228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49175259	Eh
Final Single Point Energy	-1513.52391075
Nuclear Repulsion	2502.35112687	Eh
Dispersion correction	-0.032158157	Eh

Report data

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