oxpoconazole_CONF115_gas

Title:	oxpoconazole_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212419
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF115_gas
Cl	-5.626649	3.970842	1.262504
O	1.134846	1.192400	0.465221
O	1.395137	-2.781297	1.537150
N	1.840955	-0.934553	0.284613
N	2.689830	-3.040738	-0.306788
N	3.210833	-4.178689	-2.123370
C	0.881304	-0.071156	1.028438
C	2.838138	-0.105037	-0.438638
C	2.504693	1.254428	0.192021
C	-0.573233	-0.458764	0.772883
C	1.161116	-0.022314	2.532998
C	4.284933	-0.480962	-0.142387
C	2.600134	-0.030737	-1.946383
C	-1.027739	-0.570152	-0.679692
C	1.926379	-2.246962	0.595792
C	-1.310580	0.742721	-1.421935
C	-2.381421	1.568586	-0.766684
C	3.647977	-3.953077	0.064155
C	2.452506	-3.247445	-1.635182
C	-3.726849	1.291088	-0.991037
C	-2.064939	2.607232	0.103886
C	3.972407	-4.618218	-1.076789
C	-4.729496	2.020823	-0.373643
C	-3.054516	3.348541	0.731413
C	-4.384503	3.049626	0.488027
H	3.097815	1.420099	1.101573
H	2.693994	2.085417	-0.487835
H	-1.202760	0.257124	1.309064
H	-0.742858	-1.417249	1.264729
H	0.580462	0.792317	2.966431
H	2.213652	0.163238	2.749826
H	0.880745	-0.945470	3.029586
H	4.605014	-1.380045	-0.665155
H	4.451782	-0.625062	0.926041
H	4.938281	0.329219	-0.471325
H	1.558269	0.188288	-2.178966
H	3.210234	0.767831	-2.371354
H	2.885812	-0.946348	-2.457883
H	-0.303547	-1.154827	-1.254531
H	-1.946557	-1.162581	-0.686335
H	-1.623323	0.492462	-2.439202
H	-0.400354	1.332860	-1.517278
H	4.004156	-4.029362	1.076536
H	1.678994	-2.717960	-2.168169
H	-4.002271	0.491350	-1.668923
H	-1.025695	2.838571	0.300924
H	4.709800	-5.394551	-1.202133
H	-5.769808	1.795553	-0.563838
H	-2.792279	4.154342	1.403163

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	1.729561
O2	C7	1.406439
O2	C9	1.398201
O3	C15	1.205772
N4	C7	1.489852
N4	C8	1.485114
N4	C15	1.351498
N5	C15	1.423934
N5	C18	1.374048
N5	C19	1.365167
N6	C22	1.366935
N6	C19	1.296381
C7	C11	1.531137
C7	C10	1.526835
C8	C9	1.535272
C8	C13	1.528222
C8	C12	1.523909
C9	H26	1.098420
C9	H27	1.090221
C10	C14	1.526092
C10	H28	1.093750
C10	H29	1.090586
C11	H31	1.090539
C11	H30	1.090251
C11	H32	1.085092
C12	H35	1.091539
C12	H34	1.090936
C12	H33	1.088158
C13	H37	1.091116
C13	H36	1.089747
C13	H38	1.087009
C14	C16	1.534457
C14	H39	1.093956
C14	H40	1.093272
C16	C17	1.502700
C16	H41	1.093284
C16	H42	1.088975
C17	C20	1.391947
C17	C21	1.391703
C18	C22	1.359934
C18	H43	1.075917
C19	H44	1.078309
C20	C23	1.385276
C20	H45	1.083959
C21	C24	1.386576
C21	H46	1.082760
C22	H47	1.078032
C23	C25	1.385616
C23	H48	1.081282
C24	C25	1.384721
C24	H49	1.081356

Total SCF energy

	Value	Units
Total Energy	-1513.49138953	Eh
Nuclear Repulsion	2414.04414964	Eh
Electronic Energy	-3927.53553916	Eh
One Electron Energy	-6864.71904338	Eh
Two Electron Energy	2937.18350422	Eh
Potential Energy	-3021.68634275	Eh
Kinetic Energy	1508.19495322	Eh
Virial Ratio	2.00351177
Dispersion correction	-0.030442997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.54837	-26.34675	1.20162
y	-7.86284	8.75371	0.89087
z	-5.85171	5.87301	0.02129
μ [Debye]			3.80252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49138953	Eh
Nuclear Repulsion	2414.04414964	Eh
Dispersion correction	-0.030442997	Eh

Report data

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