oxpoconazole_CONF7_gas

Title:	oxpoconazole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212240
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_CONF7_gas
Cl	-5.236112	-0.805576	-0.824537
O	3.323896	1.405060	1.023650
O	1.435399	-1.260236	-1.913802
N	2.420235	-0.336538	-0.083701
N	0.453623	-1.614493	0.099137
N	-1.563301	-2.316076	0.648562
C	2.268061	0.486359	1.154322
C	3.675840	0.009680	-0.783861
C	4.370731	0.762051	0.350320
C	0.961725	1.276514	1.214756
C	2.460350	-0.311276	2.444687
C	4.456445	-1.234445	-1.184415
C	3.482750	0.942910	-1.980220
C	0.710677	2.232475	0.057024
C	1.465304	-1.048688	-0.726969
C	-0.639544	2.951305	0.170545
C	-1.813624	2.042161	-0.062201
C	0.617883	-2.514300	1.129474
C	-0.885974	-1.565519	-0.162962
C	-2.234228	1.755582	-1.358392
C	-2.485748	1.429705	0.990553
C	-0.637965	-2.925668	1.448815
C	-3.287625	0.888576	-1.601415
C	-3.532379	0.548979	0.767416
C	-3.931074	0.284832	-0.531689
H	4.919813	0.073615	1.008322
H	5.071792	1.514383	-0.012341
H	0.987645	1.849886	2.147245
H	0.131252	0.577734	1.325313
H	3.284557	-1.021307	2.369496
H	1.564150	-0.860635	2.721151
H	2.684508	0.383701	3.254079
H	3.978777	-1.766781	-2.004302
H	4.563498	-1.919579	-0.342407
H	5.457434	-0.951899	-1.514899
H	2.897335	0.477116	-2.767639
H	2.995856	1.872863	-1.688166
H	4.459286	1.198989	-2.395385
H	1.504540	2.980856	0.028724
H	0.746942	1.704920	-0.900441
H	-0.663359	3.763958	-0.559213
H	-0.720190	3.423946	1.153457
H	1.586911	-2.805075	1.493745
H	-1.292353	-0.939845	-0.942823
H	-1.733614	2.220868	-2.199570
H	-2.185488	1.636618	2.010930
H	-0.925256	-3.638040	2.205638
H	-3.605605	0.681967	-2.614144
H	-4.026852	0.063505	1.596478

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	1.725652
O2	C7	1.405658
O2	C9	1.400963
O3	C15	1.205910
N4	C7	1.494328
N4	C8	1.478727
N4	C15	1.353826
N5	C15	1.423406
N5	C18	1.377762
N5	C19	1.365875
N6	C22	1.366841
N6	C19	1.296410
C7	C11	1.529130
C7	C10	1.527911
C8	C13	1.529535
C8	C9	1.528170
C8	C12	1.522378
C9	H26	1.099273
C9	H27	1.090419
C10	C14	1.522245
C10	H28	1.094972
C10	H29	1.090964
C11	H30	1.090465
C11	H32	1.090117
C11	H31	1.086923
C12	H35	1.091344
C12	H34	1.090801
C12	H33	1.088009
C13	H38	1.091586
C13	H37	1.089575
C13	H36	1.086142
C14	C16	1.533851
C14	H40	1.093786
C14	H39	1.091372
C16	C17	1.503056
C16	H42	1.093622
C16	H41	1.092483
C17	C20	1.392532
C17	C21	1.391095
C18	C22	1.359543
C18	H43	1.075295
C19	H44	1.079257
C20	C23	1.385787
C20	H45	1.083829
C21	C24	1.385967
C21	H46	1.083577
C22	H47	1.078328
C23	C25	1.386668
C23	H48	1.081397
C24	C25	1.384343
C24	H49	1.080524

Total SCF energy

	Value	Units
Total Energy	-1513.49197436	Eh
Nuclear Repulsion	2531.58383876	Eh
Electronic Energy	-4045.07581312	Eh
One Electron Energy	-7100.52902805	Eh
Two Electron Energy	3055.45321493	Eh
Potential Energy	-3021.68603002	Eh
Kinetic Energy	1508.19405566	Eh
Virial Ratio	2.00351276
Dispersion correction	-0.033157545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.76310	-34.67623	2.08688
y	11.11914	-10.13498	0.98416
z	5.12559	-4.34198	0.78360
μ [Debye]			6.19368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49197436	Eh
Final Single Point Energy	-1513.5251319
Nuclear Repulsion	2531.58383876	Eh
Dispersion correction	-0.033157545	Eh

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