oxpoconazole_CONF184_gas

Title:	oxpoconazole_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212371
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_CONF184_gas
Cl	-5.154320	1.566933	-2.287890
O	1.985903	1.560589	-0.356217
O	1.970497	-1.571448	2.328593
N	1.926563	-0.608615	0.270070
N	1.796246	-2.938038	0.525333
N	0.887403	-4.690384	-0.457696
C	1.828174	0.780960	0.803612
C	2.307036	-0.584954	-1.163098
C	2.821116	0.856546	-1.226537
C	0.427958	1.036110	1.354040
C	2.937358	1.118936	1.800705
C	3.421473	-1.551779	-1.540425
C	1.110482	-0.731784	-2.102661
C	0.164644	2.482266	1.754211
C	1.911508	-1.650506	1.126214
C	-1.288172	2.703217	2.187913
C	-2.277636	2.426882	1.089696
C	2.620966	-4.004146	0.787157
C	0.755877	-3.423481	-0.211296
C	-3.113968	1.317058	1.126129
C	-2.355973	3.266243	-0.018824
C	2.054313	-5.062783	0.147325
C	-4.001030	1.043710	0.095104
C	-3.234491	3.011138	-1.057962
C	-4.054813	1.895063	-0.994845
H	3.876436	0.908167	-0.922134
H	2.736100	1.285329	-2.225635
H	0.263239	0.385650	2.215739
H	-0.289274	0.735726	0.585422
H	3.911758	0.776086	1.450494
H	2.760826	0.675424	2.775489
H	2.990427	2.201371	1.915365
H	4.236559	-1.528438	-0.816044
H	3.831358	-1.251109	-2.506590
H	3.082107	-2.579835	-1.646258
H	0.716307	-1.744520	-2.113589
H	0.305150	-0.047251	-1.837037
H	1.417617	-0.504197	-3.124704
H	0.816576	2.773267	2.581535
H	0.400112	3.149799	0.921993
H	-1.400749	3.735118	2.530721
H	-1.510477	2.069842	3.050676
H	3.513822	-3.905384	1.379478
H	-0.086167	-2.809391	-0.487714
H	-3.076299	0.646625	1.976452
H	-1.717952	4.140445	-0.076037
H	2.420350	-6.075435	0.094271
H	-4.644330	0.175798	0.141404
H	-3.284238	3.675043	-1.910013

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	1.728742
O2	C7	1.406379
O2	C9	1.396680
O3	C15	1.206418
N4	C7	1.491733
N4	C8	1.483000
N4	C15	1.348609
N5	C15	1.425511
N5	C18	1.373063
N5	C19	1.364055
N6	C22	1.366166
N6	C19	1.297326
C7	C11	1.529285
C7	C10	1.526000
C8	C9	1.531739
C8	C13	1.528424
C8	C12	1.522858
C9	H26	1.099557
C9	H27	1.090541
C10	C14	1.523430
C10	H29	1.093355
C10	H28	1.092134
C11	H30	1.090710
C11	H32	1.089784
C11	H31	1.085389
C12	H34	1.091734
C12	H33	1.090705
C12	H35	1.087782
C13	H38	1.091192
C13	H37	1.089817
C13	H36	1.086797
C14	C16	1.532185
C14	H39	1.092777
C14	H40	1.092535
C16	C17	1.503822
C16	H41	1.093165
C16	H42	1.093135
C17	C21	1.392652
C17	C20	1.390140
C18	C22	1.360586
C18	H43	1.076006
C19	H44	1.078217
C20	C23	1.387303
C20	H45	1.083489
C21	C24	1.384442
C21	H46	1.083777
C22	H47	1.078083
C23	C25	1.384082
C23	H48	1.081319
C24	C25	1.386555
C24	H49	1.081312

Total SCF energy

	Value	Units
Total Energy	-1513.49303838	Eh
Nuclear Repulsion	2412.32066926	Eh
Electronic Energy	-3925.81370764	Eh
One Electron Energy	-6861.50242900	Eh
Two Electron Energy	2935.68872137	Eh
Potential Energy	-3021.69108847	Eh
Kinetic Energy	1508.19805009	Eh
Virial Ratio	2.00351080
Dispersion correction	-0.028432264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.48313	-26.15763	1.32550
y	3.95330	-2.69473	1.25857
z	6.41904	-6.61148	-0.19244
μ [Debye]			4.67165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49303838	Eh
Final Single Point Energy	-1513.52147064
Nuclear Repulsion	2412.32066926	Eh
Dispersion correction	-0.028432264	Eh

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