oxpoconazole_CONF293_gas

Title:	oxpoconazole_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212306
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_CONF293_gas
Cl	-6.144479	1.646071	-1.551061
O	2.380435	1.680171	0.045589
O	2.469269	-1.716359	2.374288
N	2.201791	-0.522617	0.458092
N	1.802032	-2.838357	0.522620
N	1.861193	-4.969948	-0.037171
C	2.385867	0.792158	1.133617
C	2.427650	-0.393423	-1.003407
C	3.007754	1.028185	-1.020257
C	1.224909	1.132204	2.066902
C	3.718993	0.901487	1.878048
C	3.444276	-1.381681	-1.561244
C	1.143763	-0.418903	-1.831496
C	-0.178925	1.082083	1.467166
C	2.192840	-1.650624	1.201793
C	-0.610626	2.346530	0.717840
C	-1.992871	2.209493	0.145250
C	0.606679	-3.112204	-0.100489
C	2.500655	-4.009198	0.553909
C	-3.117126	2.257868	0.965461
C	-2.189451	1.988254	-1.213382
C	0.672419	-4.428830	-0.437924
C	-4.393096	2.086867	0.455242
C	-3.458431	1.814026	-1.744671
C	-4.556178	1.862030	-0.902899
H	4.100095	1.007403	-0.905228
H	2.778841	1.558640	-1.944990
H	1.419367	2.128372	2.476770
H	1.280324	0.449511	2.915341
H	4.558364	0.572159	1.264683
H	3.726142	0.312214	2.789612
H	3.885358	1.946750	2.140157
H	4.329804	-1.446709	-0.927468
H	3.769237	-1.040714	-2.546021
H	3.035815	-2.381788	-1.691900
H	1.367021	-0.107328	-2.853307
H	0.712208	-1.414215	-1.893182
H	0.392109	0.261359	-1.431294
H	-0.282367	0.212754	0.812060
H	-0.887587	0.907981	2.280950
H	0.098939	2.572559	-0.076935
H	-0.577218	3.195122	1.407949
H	-0.180420	-2.384067	-0.186725
H	3.475698	-4.078277	1.010691
H	-2.997931	2.438004	2.027561
H	-1.334734	1.959210	-1.878884
H	-0.080245	-5.019888	-0.934607
H	-5.255249	2.130514	1.106356
H	-3.591683	1.646383	-2.804567

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	1.729003
O2	C7	1.404422
O2	C9	1.398085
O3	C15	1.206432
N4	C7	1.489581
N4	C8	1.484481
N4	C15	1.351137
N5	C15	1.422925
N5	C18	1.375546
N5	C19	1.363789
N6	C22	1.366234
N6	C19	1.296660
C7	C11	1.530802
C7	C10	1.527899
C8	C9	1.535504
C8	C13	1.527988
C8	C12	1.523602
C9	H26	1.098577
C9	H27	1.090374
C10	C14	1.527398
C10	H28	1.094603
C10	H29	1.090408
C11	H30	1.090512
C11	H32	1.090391
C11	H31	1.085469
C12	H34	1.091624
C12	H33	1.090899
C12	H35	1.088175
C13	H36	1.091339
C13	H38	1.089909
C13	H37	1.086596
C14	C16	1.531888
C14	H39	1.093434
C14	H40	1.093050
C16	C17	1.502411
C16	H42	1.094292
C16	H41	1.089146
C17	C20	1.392493
C17	C21	1.390493
C18	C22	1.360767
C18	H43	1.075707
C19	H44	1.078949
C20	C23	1.384798
C20	H45	1.083842
C21	C24	1.386699
C21	H46	1.083641
C22	H47	1.078215
C23	C25	1.386252
C23	H48	1.081278
C24	C25	1.384172
C24	H49	1.081314

Total SCF energy

	Value	Units
Total Energy	-1513.49092720	Eh
Nuclear Repulsion	2414.26314661	Eh
Electronic Energy	-3927.75407381	Eh
One Electron Energy	-6864.99535559	Eh
Two Electron Energy	2937.24128178	Eh
Potential Energy	-3021.68725212	Eh
Kinetic Energy	1508.19632492	Eh
Virial Ratio	2.00351055
Dispersion correction	-0.029875336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.63619	-29.74512	0.89107
y	3.07641	-1.66235	1.41406
z	1.89824	-2.51718	-0.61894
μ [Debye]			4.53029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4909272	Eh
Final Single Point Energy	-1513.52080253
Nuclear Repulsion	2414.26314661	Eh
Dispersion correction	-0.029875336	Eh

Report data

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