oxpoconazole_CONF380_gas

Title:	oxpoconazole_CONF380_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212284
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF380_gas
Cl	-5.901674	2.069191	-2.011248
O	3.150388	1.529418	0.196603
O	1.110373	-1.483603	2.130813
N	2.297148	-0.555750	0.434151
N	1.538793	-2.778606	0.314706
N	2.079339	-4.750538	-0.509995
C	2.574435	0.702083	1.179435
C	2.714112	-0.428667	-0.980853
C	2.740844	1.098729	-1.069281
C	1.326737	1.371924	1.777106
C	3.615442	0.473575	2.266219
C	4.119881	-0.974900	-1.227906
C	1.722614	-0.982106	-1.996101
C	0.104600	1.486780	0.876303
C	1.629235	-1.554077	1.043665
C	-1.121121	1.986936	1.643975
C	-2.340364	2.029384	0.768474
C	0.362881	-3.384823	-0.051525
C	2.536121	-3.663723	0.033136
C	-3.149358	0.906294	0.623861
C	-2.661350	3.165117	0.032445
C	0.725684	-4.585983	-0.579079
C	-4.243714	0.908428	-0.225981
C	-3.751768	3.187324	-0.823071
C	-4.537859	2.053649	-0.948395
H	3.458763	1.453245	-1.811139
H	1.751531	1.487121	-1.342748
H	1.646474	2.373562	2.080651
H	1.048932	0.848888	2.691012
H	3.236893	-0.196417	3.035379
H	3.871185	1.420696	2.741401
H	4.526734	0.048300	1.847015
H	4.438013	-0.723953	-2.240875
H	4.162512	-2.057733	-1.144040
H	4.843963	-0.544176	-0.536681
H	1.776829	-2.062190	-2.111131
H	0.696608	-0.709575	-1.746204
H	1.947097	-0.546775	-2.971800
H	0.295730	2.167532	0.043177
H	-0.143281	0.518645	0.433070
H	-0.917705	2.979342	2.055687
H	-1.299127	1.328361	2.498242
H	-0.593259	-2.909150	0.081998
H	3.565275	-3.472088	0.292032
H	-2.925221	0.010258	1.191174
H	-2.051515	4.055758	0.129273
H	0.084615	-5.342853	-1.001730
H	-4.865785	0.029147	-0.322908
H	-3.990456	4.079767	-1.385080

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	1.729130
O2	C7	1.407893
O2	C9	1.398457
O3	C15	1.206679
N4	C7	1.488113
N4	C8	1.480623
N4	C15	1.346949
N5	C15	1.427947
N5	C18	1.372732
N5	C19	1.362856
N6	C22	1.365369
N6	C19	1.298002
C7	C10	1.537091
C7	C11	1.522173
C8	C9	1.530187
C8	C12	1.528264
C8	C13	1.523185
C9	H27	1.097439
C9	H26	1.091532
C10	C14	1.522582
C10	H28	1.094372
C10	H29	1.089021
C11	H31	1.090064
C11	H32	1.089515
C11	H30	1.088024
C12	H33	1.091003
C12	H35	1.089775
C12	H34	1.086912
C13	H38	1.091739
C13	H37	1.090601
C13	H36	1.087544
C14	C16	1.530316
C14	H40	1.093246
C14	H39	1.092727
C16	C17	1.501618
C16	H41	1.093506
C16	H42	1.093243
C17	C20	1.391659
C17	C21	1.390921
C18	C22	1.361148
C18	H43	1.076242
C19	H44	1.078383
C20	C23	1.385587
C20	H45	1.083957
C21	C24	1.386150
C21	H46	1.083751
C22	H47	1.078172
C23	C25	1.385617
C23	H48	1.081435
C24	C25	1.385231
C24	H49	1.081333

Total SCF energy

	Value	Units
Total Energy	-1513.49240494	Eh
Nuclear Repulsion	2398.98506945	Eh
Electronic Energy	-3912.47747439	Eh
One Electron Energy	-6834.45867126	Eh
Two Electron Energy	2921.98119686	Eh
Potential Energy	-3021.68546897	Eh
Kinetic Energy	1508.19306403	Eh
Virial Ratio	2.00351370
Dispersion correction	-0.028815703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.35716	-30.56826	0.78890
y	0.52471	0.69914	1.22386
z	5.08974	-5.43125	-0.34151
μ [Debye]			3.80151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49240494	Eh
Nuclear Repulsion	2398.98506945	Eh
Dispersion correction	-0.028815703	Eh

Report data

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