oxpoconazole_CONF36_gas

Title:	oxpoconazole_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212291
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_CONF36_gas
Cl	-3.432924	3.219954	-3.122637
O	1.637014	1.242134	0.663172
O	2.614966	-2.569302	-1.285684
N	1.640893	-0.839239	-0.180679
N	1.814347	-2.970003	0.800049
N	0.732006	-4.318021	2.170006
C	1.356838	-0.071654	1.070268
C	1.720367	0.085134	-1.336073
C	1.212037	1.365226	-0.667960
C	-0.124775	-0.192741	1.464857
C	2.290651	-0.382228	2.226828
C	3.156878	0.301937	-1.815819
C	0.807769	-0.343189	-2.476198
C	-0.603702	0.873225	2.449223
C	2.067594	-2.111323	-0.313846
C	-2.118046	1.103685	2.358784
C	-2.516778	1.643295	1.013012
C	2.767141	-3.714460	1.449781
C	0.605608	-3.400385	1.261374
C	-3.152858	0.847168	0.066614
C	-2.187605	2.947687	0.651192
C	2.076737	-4.515120	2.306722
C	-3.440286	1.321367	-1.205281
C	-2.469374	3.441162	-0.611442
C	-3.090910	2.618715	-1.538941
H	1.659551	2.262286	-1.096162
H	0.120379	1.462276	-0.745277
H	-0.305169	-1.176360	1.896914
H	-0.724794	-0.149377	0.552298
H	2.194639	0.406158	2.973486
H	3.329763	-0.402374	1.898567
H	2.055673	-1.325544	2.713068
H	3.164338	1.074252	-2.586720
H	3.587692	-0.598959	-2.241829
H	3.794225	0.641972	-0.998613
H	0.767546	0.443773	-3.231182
H	1.163784	-1.249357	-2.961178
H	-0.210138	-0.512750	-2.121580
H	-0.348691	0.584541	3.471803
H	-0.095288	1.820493	2.261013
H	-2.417758	1.803569	3.142697
H	-2.651604	0.171090	2.560132
H	3.818463	-3.595918	1.253222
H	-0.324812	-3.035336	0.856771
H	-3.429152	-0.169063	0.321915
H	-1.695556	3.594538	1.368121
H	2.475051	-5.227152	3.011412
H	-3.932366	0.686124	-1.928878
H	-2.207927	4.456982	-0.874232

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	1.728165
O2	C7	1.403661
O2	C9	1.402736
O3	C15	1.205749
N4	C7	1.494905
N4	C8	1.481795
N4	C15	1.348334
N5	C15	1.429065
N5	C18	1.372656
N5	C19	1.363488
N6	C22	1.365958
N6	C19	1.297553
C7	C10	1.538031
C7	C11	1.518583
C8	C9	1.530820
C8	C12	1.529942
C8	C13	1.521900
C9	H27	1.098687
C9	H26	1.090111
C10	C14	1.527950
C10	H29	1.093008
C10	H28	1.089368
C11	H30	1.090078
C11	H31	1.089915
C11	H32	1.086963
C12	H33	1.091244
C12	H35	1.090716
C12	H34	1.085679
C13	H36	1.091296
C13	H38	1.091164
C13	H37	1.087701
C14	C16	1.534447
C14	H39	1.092721
C14	H40	1.091432
C16	C17	1.503751
C16	H42	1.093142
C16	H41	1.092787
C17	C21	1.393093
C17	C20	1.390714
C18	C22	1.360905
C18	H43	1.076088
C19	H44	1.078261
C20	C23	1.387514
C20	H45	1.083625
C21	C24	1.384614
C21	H46	1.083751
C22	H47	1.078068
C23	C25	1.384379
C23	H48	1.081327
C24	C25	1.386716
C24	H49	1.081343

Total SCF energy

	Value	Units
Total Energy	-1513.49193996	Eh
Nuclear Repulsion	2469.85651574	Eh
Electronic Energy	-3983.34845570	Eh
One Electron Energy	-6976.26323539	Eh
Two Electron Energy	2992.91477969	Eh
Potential Energy	-3021.68802772	Eh
Kinetic Energy	1508.19608776	Eh
Virial Ratio	2.00351138
Dispersion correction	-0.030900567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16333	-14.14851	0.01482
y	-2.71176	4.07688	1.36512
z	12.85493	-12.38776	0.46717
μ [Debye]			3.66761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49193996	Eh
Final Single Point Energy	-1513.52284053
Nuclear Repulsion	2469.85651574	Eh
Dispersion correction	-0.030900567	Eh

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