oxpoconazole_CONF229_gas

Title:	oxpoconazole_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212337
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_CONF229_gas
Cl	-5.073667	1.506195	-2.353501
O	2.107256	1.550913	-0.272463
O	1.760867	-1.596671	2.370024
N	1.909523	-0.619197	0.325741
N	1.665288	-2.947097	0.551157
N	2.070530	-5.090170	0.230018
C	1.846750	0.769375	0.867854
C	2.343707	-0.598272	-1.091104
C	2.946157	0.808729	-1.108149
C	0.432207	1.085345	1.346343
C	2.913781	1.044463	1.927734
C	3.406393	-1.627415	-1.451355
C	1.171477	-0.654247	-2.070623
C	0.201770	2.545999	1.711938
C	1.783635	-1.665814	1.165522
C	-1.252349	2.814644	2.113905
C	-2.233145	2.501033	1.017895
C	0.661544	-3.416499	-0.261900
C	2.466427	-4.012049	0.833729
C	-3.096117	1.414609	1.105159
C	-2.275052	3.275988	-0.138468
C	0.938585	-4.736820	-0.446529
C	-3.973179	1.101136	0.077188
C	-3.142572	2.979490	-1.175986
C	-3.988977	1.887279	-1.061820
H	3.984185	0.791734	-0.745681
H	2.941711	1.253435	-2.103904
H	0.205100	0.454525	2.208585
H	-0.260529	0.798193	0.550719
H	3.002896	2.121625	2.066960
H	3.890816	0.669634	1.620802
H	2.669321	0.590470	2.882890
H	4.195605	-1.675069	-0.700272
H	3.869304	-1.332208	-2.394998
H	3.002730	-2.626976	-1.597570
H	1.527330	-0.445541	-3.080888
H	0.709521	-1.637374	-2.096391
H	0.408299	0.084345	-1.826967
H	0.845269	2.837910	2.545580
H	0.471011	3.188944	0.870804
H	-1.349345	3.864151	2.404058
H	-1.498047	2.228949	3.003575
H	-0.164129	-2.802860	-0.574818
H	3.329433	-3.921123	1.474859
H	-3.086099	0.794293	1.993387
H	-1.616263	4.131002	-0.235527
H	0.372924	-5.454958	-1.018284
H	-4.637902	0.252637	0.163565
H	-3.163738	3.592978	-2.066165

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	1.729224
O2	C7	1.406765
O2	C9	1.397485
O3	C15	1.206700
N4	C7	1.491965
N4	C8	1.482027
N4	C15	1.347771
N5	C15	1.425881
N5	C18	1.374373
N5	C19	1.362275
N6	C22	1.365237
N6	C19	1.297515
C7	C11	1.528913
C7	C10	1.526342
C8	C9	1.530650
C8	C13	1.528631
C8	C12	1.522569
C9	H26	1.099624
C9	H27	1.090555
C10	C14	1.523244
C10	H29	1.093324
C10	H28	1.092233
C11	H31	1.090551
C11	H30	1.089772
C11	H32	1.085446
C12	H34	1.091740
C12	H33	1.090528
C12	H35	1.087863
C13	H36	1.091249
C13	H38	1.089645
C13	H37	1.086557
C14	C16	1.532387
C14	H39	1.092823
C14	H40	1.092417
C16	C17	1.503845
C16	H41	1.093189
C16	H42	1.093123
C17	C21	1.392655
C17	C20	1.390199
C18	C22	1.361649
C18	H43	1.075270
C19	H44	1.078932
C20	C23	1.387165
C20	H45	1.083440
C21	C24	1.384538
C21	H46	1.083731
C22	H47	1.078239
C23	C25	1.384055
C23	H48	1.081327
C24	C25	1.386492
C24	H49	1.081311

Total SCF energy

	Value	Units
Total Energy	-1513.49284231	Eh
Nuclear Repulsion	2414.59861755	Eh
Electronic Energy	-3928.09145986	Eh
One Electron Energy	-6865.95074449	Eh
Two Electron Energy	2937.85928463	Eh
Potential Energy	-3021.69066534	Eh
Kinetic Energy	1508.19782303	Eh
Virial Ratio	2.00351083
Dispersion correction	-0.028506723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.64270	-25.00702	0.63568
y	4.88649	-3.37495	1.51154
z	5.78418	-6.33201	-0.54783
μ [Debye]			4.39441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49284231	Eh
Final Single Point Energy	-1513.52134903
Nuclear Repulsion	2414.59861755	Eh
Dispersion correction	-0.028506723	Eh

Report data

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