oxpoconazole_CONF285_gas

Title:	oxpoconazole_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212311
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_CONF285_gas
Cl	-6.171538	0.870959	0.402106
O	2.822018	1.383176	0.822323
O	-0.008055	-1.582695	0.358307
N	2.059802	-0.654818	0.227533
N	1.675560	-2.883751	-0.426889
N	1.771192	-4.647164	-1.746368
C	1.637662	0.626753	0.867298
C	3.403555	-0.508257	-0.379884
C	3.499888	1.020654	-0.344237
C	0.524704	1.320688	0.063453
C	1.271379	0.429718	2.327850
C	4.511437	-1.098002	0.491826
C	3.514844	-1.004646	-1.815488
C	0.295458	2.773701	0.463111
C	1.165307	-1.653779	0.089430
C	-0.786464	3.444393	-0.390399
C	-2.143912	2.821889	-0.218848
C	2.557456	-3.760512	0.156672
C	1.215951	-3.489602	-1.556643
C	-2.662387	1.934994	-1.155545
C	-2.905437	3.092123	0.914781
C	2.601058	-4.834678	-0.679597
C	-3.896511	1.329632	-0.974200
C	-4.140865	2.499238	1.113874
C	-4.630215	1.616422	0.163947
H	4.530826	1.369906	-0.280357
H	3.046019	1.461866	-1.243044
H	-0.398286	0.755415	0.178273
H	0.771799	1.281525	-1.003674
H	1.159156	1.394986	2.819821
H	2.056935	-0.119239	2.846344
H	0.335394	-0.113610	2.429509
H	4.482389	-2.183833	0.507834
H	4.451133	-0.729258	1.515520
H	5.485262	-0.814193	0.089843
H	2.661979	-0.688575	-2.417341
H	4.411584	-0.574594	-2.265890
H	3.612074	-2.085791	-1.889094
H	0.000301	2.836910	1.514116
H	1.220678	3.345014	0.368054
H	-0.492881	3.407460	-1.443143
H	-0.835143	4.503696	-0.125979
H	3.010534	-3.574212	1.113911
H	0.487032	-3.020062	-2.198727
H	-2.092737	1.705492	-2.048032
H	-2.530256	3.784031	1.660023
H	3.175465	-5.739284	-0.560106
H	-4.282188	0.639451	-1.711625
H	-4.721172	2.722545	1.998451

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	1.728615
O2	C7	1.406022
O2	C9	1.397066
O3	C15	1.205872
N4	C7	1.493294
N4	C8	1.481927
N4	C15	1.348005
N5	C15	1.428207
N5	C18	1.373679
N5	C19	1.361852
N6	C22	1.364492
N6	C19	1.297782
C7	C10	1.538307
C7	C11	1.518617
C8	C9	1.532358
C8	C12	1.528097
C8	C13	1.523071
C9	H27	1.099327
C9	H26	1.090363
C10	C14	1.524312
C10	H29	1.096061
C10	H28	1.088406
C11	H31	1.089627
C11	H30	1.089207
C11	H32	1.087018
C12	H35	1.091088
C12	H34	1.089751
C12	H33	1.086337
C13	H37	1.091764
C13	H36	1.090645
C13	H38	1.088001
C14	C16	1.532600
C14	H39	1.093492
C14	H40	1.091543
C16	C17	1.503199
C16	H41	1.093538
C16	H42	1.092891
C17	C21	1.392143
C17	C20	1.390252
C18	C22	1.362013
C18	H43	1.075311
C19	H44	1.078917
C20	C23	1.386510
C20	H45	1.083377
C21	C24	1.384714
C21	H46	1.083920
C22	H47	1.078208
C23	C25	1.384178
C23	H48	1.081153
C24	C25	1.386070
C24	H49	1.081249

Total SCF energy

	Value	Units
Total Energy	-1513.49192962	Eh
Nuclear Repulsion	2392.85345812	Eh
Electronic Energy	-3906.34538775	Eh
One Electron Energy	-6822.63272121	Eh
Two Electron Energy	2916.28733347	Eh
Potential Energy	-3021.69189925	Eh
Kinetic Energy	1508.19996963	Eh
Virial Ratio	2.00350879
Dispersion correction	-0.028416869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.45093	-34.55356	1.89737
y	7.67094	-6.17156	1.49938
z	-0.39860	0.55949	0.16089
μ [Debye]			6.16041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49192962	Eh
Final Single Point Energy	-1513.52034649
Nuclear Repulsion	2392.85345812	Eh
Dispersion correction	-0.028416869	Eh

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