oxpoconazole_CONF224_gas

Title:	oxpoconazole_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212340
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_CONF224_gas
Cl	-5.085225	1.539683	-2.348115
O	2.082179	1.544421	-0.277798
O	1.780293	-1.602683	2.370662
N	1.900958	-0.626383	0.324015
N	1.672654	-2.955369	0.554141
N	2.086359	-5.096511	0.230869
C	1.835864	0.762371	0.865363
C	2.319491	-0.604457	-1.097515
C	2.915337	0.805189	-1.121733
C	0.423737	1.071350	1.355542
C	2.910517	1.044140	1.915776
C	3.382760	-1.628973	-1.469134
C	1.136704	-0.666092	-2.063985
C	0.191488	2.529544	1.729720
C	1.790205	-1.672840	1.166088
C	-1.262770	2.794000	2.133946
C	-2.243217	2.492883	1.034114
C	0.663265	-3.431056	-0.248109
C	2.482582	-4.015600	0.829379
C	-3.106586	1.405825	1.108604
C	-2.285080	3.281486	-0.112987
C	0.945935	-4.749890	-0.434811
C	-3.984024	1.104993	0.077153
C	-3.152944	2.997752	-1.153771
C	-3.999794	1.904656	-1.052387
H	3.957185	0.792770	-0.770248
H	2.898600	1.249209	-2.117669
H	0.204666	0.435886	2.216420
H	-0.273490	0.785719	0.563313
H	2.996622	2.122057	2.051004
H	3.886459	0.672098	1.602045
H	2.675540	0.592186	2.874279
H	2.982503	-2.630677	-1.609982
H	4.180897	-1.672125	-0.727273
H	3.833121	-1.332072	-2.418299
H	0.678104	-1.650953	-2.083623
H	0.373372	0.069839	-1.812938
H	1.480620	-0.457185	-3.078326
H	0.835061	2.817048	2.564816
H	0.459528	3.177962	0.892374
H	-1.359702	3.840327	2.435402
H	-1.509010	2.198836	3.017170
H	-0.168861	-2.822175	-0.553130
H	3.351517	-3.919262	1.461646
H	-3.096956	0.775131	1.989507
H	-1.626045	4.137380	-0.200123
H	0.378419	-5.471636	-1.000140
H	-4.649154	0.255864	0.153589
H	-3.174058	3.621892	-2.036513

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	1.729242
O2	C7	1.406801
O2	C9	1.397441
O3	C15	1.206656
N4	C7	1.491956
N4	C8	1.482025
N4	C15	1.347748
N5	C15	1.425896
N5	C18	1.374318
N5	C19	1.362288
N6	C22	1.365226
N6	C19	1.297527
C7	C11	1.528934
C7	C10	1.526383
C8	C9	1.530595
C8	C13	1.528675
C8	C12	1.522588
C9	H26	1.099610
C9	H27	1.090561
C10	C14	1.523246
C10	H29	1.093315
C10	H28	1.092208
C11	H31	1.090553
C11	H30	1.089773
C11	H32	1.085451
C12	H35	1.091737
C12	H34	1.090524
C12	H33	1.087867
C13	H38	1.091242
C13	H37	1.089631
C13	H36	1.086578
C14	C16	1.532384
C14	H39	1.092808
C14	H40	1.092447
C16	C17	1.503854
C16	H41	1.093193
C16	H42	1.093133
C17	C21	1.392655
C17	C20	1.390198
C18	C22	1.361647
C18	H43	1.075271
C19	H44	1.078930
C20	C23	1.387187
C20	H45	1.083447
C21	C24	1.384530
C21	H46	1.083732
C22	H47	1.078234
C23	C25	1.384041
C23	H48	1.081323
C24	C25	1.386468
C24	H49	1.081309

Total SCF energy

	Value	Units
Total Energy	-1513.49286987	Eh
Nuclear Repulsion	2414.13342192	Eh
Electronic Energy	-3927.62629179	Eh
One Electron Energy	-6865.01789866	Eh
Two Electron Energy	2937.39160687	Eh
Potential Energy	-3021.69080350	Eh
Kinetic Energy	1508.19793363	Eh
Virial Ratio	2.00351077
Dispersion correction	-0.028501878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.51362	-24.89848	0.61514
y	4.71587	-3.21121	1.50466
z	5.75863	-6.30726	-0.54862
μ [Debye]			4.36077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49286987	Eh
Final Single Point Energy	-1513.52137174
Nuclear Repulsion	2414.13342192	Eh
Dispersion correction	-0.028501878	Eh

Report data

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