oxpoconazole_CONF54_gas

Title:	oxpoconazole_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212256
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_CONF54_gas
Cl	-5.217363	-0.676836	-0.486744
O	3.132226	1.332545	0.919593
O	2.638231	-2.493241	-1.231023
N	2.459198	-0.414782	-0.340360
N	0.723951	-2.000114	-0.114165
N	-0.793342	-3.213525	0.930593
C	2.001501	0.517725	0.734438
C	3.749533	0.044683	-0.898904
C	3.772682	1.458673	-0.319334
C	0.812700	1.355490	0.257515
C	1.729507	-0.170434	2.063674
C	4.935031	-0.753821	-0.353822
C	3.750628	0.077308	-2.420229
C	0.406198	2.486604	1.192195
C	2.021464	-1.663193	-0.610596
C	-0.805394	3.255035	0.647506
C	-1.967674	2.345215	0.358574
C	-0.504382	-1.528249	-0.519041
C	0.477028	-3.035808	0.737308
C	-2.336667	2.036638	-0.946091
C	-2.653002	1.718666	1.396004
C	-1.418543	-2.287182	0.145181
C	-3.341753	1.119851	-1.217589
C	-3.656985	0.798689	1.146359
C	-3.991602	0.499143	-0.164792
H	4.785952	1.826883	-0.156831
H	3.255566	2.168734	-0.980205
H	-0.040013	0.692253	0.136884
H	1.026448	1.760755	-0.737675
H	1.764967	0.569606	2.862113
H	2.491655	-0.919231	2.278635
H	0.750143	-0.642576	2.094212
H	4.964964	-0.717162	0.735724
H	5.866157	-0.323349	-0.726380
H	4.900888	-1.793596	-0.666647
H	3.771299	-0.920641	-2.850971
H	2.872645	0.600544	-2.801525
H	4.636162	0.609186	-2.772995
H	0.152156	2.084872	2.176793
H	1.234599	3.180820	1.346159
H	-0.520546	3.785049	-0.265175
H	-1.096549	4.022076	1.369441
H	-0.619251	-0.752453	-1.255266
H	1.275349	-3.604105	1.189311
H	-1.823826	2.513130	-1.773227
H	-2.392489	1.941428	2.424055
H	-2.493452	-2.220894	0.086538
H	-3.613304	0.888227	-2.238444
H	-4.171463	0.312237	1.963452

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	1.728893
O2	C7	1.405970
O2	C9	1.400369
O3	C15	1.205948
N4	C7	1.494740
N4	C8	1.479204
N4	C15	1.350248
N5	C15	1.429510
N5	C18	1.376729
N5	C19	1.363319
N6	C22	1.365965
N6	C19	1.297221
C7	C10	1.530540
C7	C11	1.521319
C8	C12	1.529748
C8	C9	1.528334
C8	C13	1.521675
C9	H27	1.099248
C9	H26	1.090276
C10	C14	1.522593
C10	H29	1.095596
C10	H28	1.086993
C11	H31	1.089851
C11	H30	1.089230
C11	H32	1.087660
C12	H34	1.091376
C12	H33	1.090573
C12	H35	1.086350
C13	H38	1.091562
C13	H37	1.090879
C13	H36	1.087138
C14	C16	1.534642
C14	H39	1.093325
C14	H40	1.091737
C16	C17	1.504044
C16	H41	1.093179
C16	H42	1.092846
C17	C21	1.392300
C17	C20	1.390513
C18	C22	1.361198
C18	H43	1.075677
C19	H44	1.079159
C20	C23	1.387230
C20	H45	1.083607
C21	C24	1.384436
C21	H46	1.083688
C22	H47	1.078546
C23	C25	1.384183
C23	H48	1.081450
C24	C25	1.385934
C24	H49	1.081186

Total SCF energy

	Value	Units
Total Energy	-1513.49161973	Eh
Nuclear Repulsion	2495.56664513	Eh
Electronic Energy	-4009.05826485	Eh
One Electron Energy	-7027.89203579	Eh
Two Electron Energy	3018.83377094	Eh
Potential Energy	-3021.69054234	Eh
Kinetic Energy	1508.19892261	Eh
Virial Ratio	2.00350928
Dispersion correction	-0.031986319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.18779	-31.11882	1.06898
y	15.39139	-13.14264	2.24875
z	1.96332	-2.05024	-0.08693
μ [Debye]			6.33267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49161973	Eh
Final Single Point Energy	-1513.52360605
Nuclear Repulsion	2495.56664513	Eh
Dispersion correction	-0.031986319	Eh

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