oxpoconazole_CONF104_gas

Title:	oxpoconazole_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435901
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF104_gas
Cl	-5.976059	1.705448	-1.892348
O	2.849184	1.713565	0.022730
O	2.131108	-1.669946	2.267251
N	2.368649	-0.456427	0.359414
N	1.651629	-2.689085	0.296649
N	0.303844	-3.991759	-0.866744
C	2.579401	0.829142	1.079006
C	2.856973	-0.357389	-1.038949
C	3.571963	0.998959	-0.936213
C	1.318706	1.309899	1.792813
C	3.768854	0.787661	2.039905
C	3.849655	-1.449780	-1.415987
C	1.742253	-0.256672	-2.078817
C	0.073572	1.378560	0.921905
C	2.081675	-1.569808	1.065891
C	-1.150513	1.865136	1.699741
C	-2.383806	1.846634	0.842759
C	2.135610	-3.968545	0.426168
C	0.528497	-2.776418	-0.475385
C	-3.128044	0.679667	0.696999
C	-2.779614	2.968644	0.123090
C	1.307723	-4.744104	-0.323950
C	-4.231098	0.625842	-0.139298
C	-3.881019	2.935448	-0.718035
C	-4.600888	1.759152	-0.845649
H	4.622976	0.866111	-0.644631
H	3.552230	1.549056	-1.877267
H	1.540823	2.301929	2.198509
H	1.137765	0.665408	2.654822
H	4.664208	0.384580	1.564846
H	3.560094	0.184038	2.917487
H	3.991486	1.804618	2.363888
H	4.364788	-1.164073	-2.334872
H	3.371512	-2.409116	-1.604733
H	4.607134	-1.587093	-0.642786
H	2.169843	0.038717	-3.038132
H	1.237863	-1.205643	-2.241332
H	1.000710	0.491333	-1.799684
H	0.241864	2.038412	0.067964
H	-0.152702	0.391813	0.508720
H	-0.969824	2.875339	2.076977
H	-1.298806	1.230855	2.578194
H	3.007104	-4.193772	1.015765
H	-0.098999	-1.921370	-0.672416
H	-2.845398	-0.208405	1.250410
H	-2.220206	3.891601	0.219821
H	1.375806	-5.805516	-0.499703
H	-4.799843	-0.288306	-0.239271
H	-4.178207	3.817541	-1.268246

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	1.729034
O2	C7	1.403818
O2	C9	1.397370
O3	C15	1.206539
N4	C15	1.349474
N4	C8	1.484482
N4	C7	1.488260
N5	C18	1.374056
N5	C15	1.424589
N5	C19	1.365683
N6	C19	1.296412
N6	C22	1.366902
C7	C10	1.526434
C7	C11	1.529656
C8	C13	1.527766
C8	C12	1.523448
C8	C9	1.536699
C9	H27	1.090220
C9	H26	1.098771
C10	H28	1.094554
C10	C14	1.521037
C10	H29	1.091406
C11	H32	1.090290
C11	H30	1.090786
C11	H31	1.085399
C12	H33	1.091485
C12	H35	1.091086
C12	H34	1.088380
C13	H36	1.091042
C13	H38	1.089639
C13	H37	1.086907
C14	C16	1.529761
C14	H39	1.092219
C14	H40	1.093431
C16	H42	1.093610
C16	H41	1.093374
C16	C17	1.501923
C17	C21	1.390501
C17	C20	1.391743
C18	H43	1.076036
C18	C22	1.359987
C19	H44	1.078740
C20	H45	1.083893
C20	C23	1.385286
C21	H46	1.083579
C21	C24	1.386249
C22	H47	1.078017
C23	H48	1.081264
C23	C25	1.385665
C24	H49	1.081268
C24	C25	1.384980

Total SCF energy

	Value	Units
Total Energy	-1513.49418965	Eh
Nuclear Repulsion	2399.21405623	Eh
Electronic Energy	-3912.70824588	Eh
One Electron Energy	-6835.15918018	Eh
Two Electron Energy	2922.45093431	Eh
Potential Energy	-3021.69473975	Eh
Kinetic Energy	1508.20055010	Eh
Virial Ratio	2.00350990
Dispersion correction	-0.028694591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.25106	-32.42681	1.82424
y	1.22713	-0.32879	0.89834
z	4.86387	-5.02032	-0.15645
μ [Debye]			5.18388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49418965	Eh
Final Single Point Energy	-1513.52288424
Nuclear Repulsion	2399.21405623	Eh
Dispersion correction	-0.028694591	Eh

Report data

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