oxpoconazole_CONF51_gas

Title:	oxpoconazole_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212259
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_CONF51_gas
Cl	-5.503983	-0.514607	1.252841
O	3.003368	1.446119	0.846064
O	2.889209	-2.655123	-0.745177
N	2.582876	-0.432481	-0.341980
N	0.758191	-1.874111	-0.629666
N	-1.257400	-1.826613	-1.528280
C	1.942904	0.561786	0.578774
C	3.990089	-0.060006	-0.589711
C	3.882512	1.422046	-0.244805
C	0.781998	1.314812	-0.079183
C	1.532258	-0.073274	1.899190
C	4.977593	-0.745713	0.356218
C	4.381758	-0.267809	-2.044860
C	0.381280	2.605884	0.625983
C	2.172517	-1.704989	-0.559140
C	-0.915346	3.190192	0.048595
C	-2.106094	2.310766	0.311879
C	0.034407	-2.874272	-0.023799
C	-0.074221	-1.298579	-1.547369
C	-2.772712	2.371844	1.532873
C	-2.529216	1.363780	-0.614437
C	-1.208281	-2.802637	-0.570252
C	-3.821130	1.515688	1.825832
C	-3.565368	0.486397	-0.335479
C	-4.207849	0.571404	0.887088
H	4.835492	1.854909	0.060842
H	3.498630	2.000677	-1.097549
H	-0.081800	0.652175	-0.109871
H	1.035506	1.543267	-1.119987
H	2.351990	-0.655559	2.319273
H	0.663472	-0.718228	1.780207
H	1.268283	0.698849	2.620699
H	5.984445	-0.369979	0.165858
H	4.989730	-1.822341	0.212488
H	4.739599	-0.537331	1.399448
H	5.349735	0.198474	-2.235719
H	4.471208	-1.322584	-2.296024
H	3.652433	0.187094	-2.716440
H	0.236525	2.432512	1.695657
H	1.179003	3.345577	0.540174
H	-0.797455	3.349417	-1.027102
H	-1.082378	4.177143	0.486448
H	0.462019	-3.516151	0.726474
H	0.262122	-0.519142	-2.212687
H	-2.469165	3.103079	2.273258
H	-2.035615	1.289555	-1.575771
H	-2.072656	-3.398963	-0.327277
H	-4.332322	1.578573	2.776602
H	-3.848055	-0.263735	-1.060188

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	1.730075
O2	C7	1.406440
O2	C9	1.401238
O3	C15	1.204580
N4	C7	1.498639
N4	C8	1.476603
N4	C15	1.354559
N5	C15	1.426147
N5	C18	1.375231
N5	C19	1.366135
N6	C22	1.368522
N6	C19	1.295800
C7	C10	1.532207
C7	C11	1.521654
C8	C12	1.529752
C8	C9	1.525454
C8	C13	1.521199
C9	H27	1.099705
C9	H26	1.090395
C10	C14	1.524697
C10	H29	1.095322
C10	H28	1.089117
C11	H30	1.089718
C11	H32	1.089235
C11	H31	1.088537
C12	H33	1.091405
C12	H35	1.090134
C12	H34	1.086247
C13	H36	1.091250
C13	H38	1.090812
C13	H37	1.087950
C14	C16	1.534937
C14	H39	1.093259
C14	H40	1.091270
C16	C17	1.503526
C16	H41	1.093789
C16	H42	1.092560
C17	C20	1.392457
C17	C21	1.390639
C18	C22	1.359417
C18	H43	1.075997
C19	H44	1.078562
C20	C23	1.384922
C20	H45	1.083981
C21	C24	1.386084
C21	H46	1.083196
C22	H47	1.077862
C23	C25	1.386530
C23	H48	1.081312
C24	C25	1.383719
C24	H49	1.080654

Total SCF energy

	Value	Units
Total Energy	-1513.49142522	Eh
Nuclear Repulsion	2473.82464000	Eh
Electronic Energy	-3987.31606522	Eh
One Electron Energy	-6984.77344403	Eh
Two Electron Energy	2997.45737881	Eh
Potential Energy	-3021.68977747	Eh
Kinetic Energy	1508.19835225	Eh
Virial Ratio	2.00350953
Dispersion correction	-0.031050443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.50561	-33.01781	1.48780
y	12.37426	-11.03626	1.33801
z	-2.24205	2.56484	0.32278
μ [Debye]			5.15177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49142522	Eh
Final Single Point Energy	-1513.52247567
Nuclear Repulsion	2473.82464	Eh
Dispersion correction	-0.031050443	Eh

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