oxpoconazole_CONF227_gas

Title:	oxpoconazole_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212338
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_CONF227_gas
Cl	-4.656026	1.808209	-2.745955
O	2.555504	1.369841	0.734041
O	2.823214	-2.613558	-1.107980
N	2.148385	-0.638413	-0.206327
N	1.278624	-2.690241	0.550023
N	0.612072	-4.334053	1.861260
C	1.878432	0.173395	1.021604
C	2.820446	0.191067	-1.229262
C	2.500183	1.568153	-0.652144
C	0.378436	0.447421	1.213786
C	2.518814	-0.412538	2.269887
C	4.335627	-0.016982	-1.264353
C	2.202159	0.010997	-2.607884
C	0.064763	1.691342	2.036171
C	2.160452	-1.984353	-0.321562
C	-1.433693	1.804678	2.339672
C	-2.276602	1.814837	1.095115
C	-0.094909	-2.615085	0.605903
C	1.637175	-3.769999	1.302832
C	-2.991691	0.690214	0.697002
C	-2.320535	2.939964	0.276468
C	-0.476424	-3.633612	1.422990
C	-3.725238	0.677332	-0.479861
C	-3.048238	2.947447	-0.902133
C	-3.746899	1.809973	-1.276197
H	3.237382	2.321833	-0.929774
H	1.510402	1.918968	-0.979249
H	-0.073722	-0.418717	1.700053
H	-0.104547	0.531552	0.236761
H	2.484807	0.320931	3.075034
H	3.564857	-0.659830	2.089518
H	1.998896	-1.302967	2.615539
H	4.596614	-1.019348	-1.591401
H	4.781993	0.156536	-0.284761
H	4.783704	0.691084	-1.963558
H	2.436820	-0.961403	-3.034971
H	1.117627	0.120905	-2.569047
H	2.591639	0.771490	-3.286960
H	0.607929	1.677351	2.984402
H	0.397246	2.587734	1.508898
H	-1.611051	2.717148	2.914348
H	-1.738781	0.974018	2.981474
H	-0.658302	-1.893072	0.041131
H	2.667317	-4.072729	1.409136
H	-2.978683	-0.197845	1.318221
H	-1.779382	3.833823	0.564466
H	-1.478847	-3.908116	1.710449
H	-4.277439	-0.205043	-0.772832
H	-3.076709	3.831520	-1.524151

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	1.728208
O2	C7	1.404494
O2	C9	1.401391
O3	C15	1.205656
N4	C7	1.496570
N4	C8	1.478546
N4	C15	1.350918
N5	C15	1.426730
N5	C18	1.376722
N5	C19	1.364242
N6	C22	1.366573
N6	C19	1.296470
C7	C10	1.536884
C7	C11	1.520400
C8	C12	1.529800
C8	C9	1.527089
C8	C13	1.521612
C9	H27	1.099880
C9	H26	1.090218
C10	C14	1.523827
C10	H29	1.093128
C10	H28	1.091374
C11	H31	1.089905
C11	H30	1.089677
C11	H32	1.087499
C12	H35	1.091338
C12	H34	1.090391
C12	H33	1.086192
C13	H38	1.091416
C13	H37	1.090779
C13	H36	1.087672
C14	C16	1.533078
C14	H39	1.092871
C14	H40	1.091824
C16	C17	1.503170
C16	H42	1.093153
C16	H41	1.092845
C17	C21	1.392129
C17	C20	1.390907
C18	C22	1.360361
C18	H43	1.075956
C19	H44	1.078953
C20	C23	1.386818
C20	H45	1.083850
C21	C24	1.385174
C21	H46	1.083870
C22	H47	1.078349
C23	C25	1.384737
C23	H48	1.081362
C24	C25	1.386325
C24	H49	1.081343

Total SCF energy

	Value	Units
Total Energy	-1513.49170489	Eh
Nuclear Repulsion	2445.34231622	Eh
Electronic Energy	-3958.83402111	Eh
One Electron Energy	-6927.13150031	Eh
Two Electron Energy	2968.29747921	Eh
Potential Energy	-3021.68994309	Eh
Kinetic Energy	1508.19823820	Eh
Virial Ratio	2.00350980
Dispersion correction	-0.029715169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.09989	-23.86481	0.23508
y	5.03189	-3.13394	1.89795
z	11.25265	-11.00194	0.25071
μ [Debye]			4.90265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49170489	Eh
Final Single Point Energy	-1513.52142006
Nuclear Repulsion	2445.34231622	Eh
Dispersion correction	-0.029715169	Eh

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