oxpoconazole_CONF43_gas

Title:	oxpoconazole_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435845
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF43_gas
Cl	-4.727577	-0.576484	2.045452
O	2.579411	1.559523	0.717863
O	2.713545	-2.707099	-0.329762
N	2.404111	-0.453600	-0.289983
N	0.625226	-1.922348	-0.747516
N	-1.198970	-2.045387	-1.982616
C	1.590946	0.710549	0.189811
C	3.846757	-0.149372	-0.169976
C	3.749444	1.367545	-0.026857
C	0.859807	1.418588	-0.958148
C	0.650455	0.343928	1.327565
C	4.479555	-0.745379	1.089081
C	4.621634	-0.540113	-1.419461
C	0.350276	2.823532	-0.605353
C	2.003984	-1.737277	-0.423810
C	-1.090973	3.065332	-1.074272
C	-2.065782	2.189696	-0.337567
C	-0.226414	-2.786769	-0.103585
C	-0.011207	-1.531459	-1.889148
C	-2.441964	2.501998	0.966943
C	-2.552348	1.011038	-0.891676
C	-1.350585	-2.822217	-0.867310
C	-3.262319	1.664132	1.702610
C	-3.368716	0.154069	-0.168361
C	-3.716346	0.485733	1.128823
H	4.590575	1.792409	0.521342
H	3.699402	1.858083	-1.009999
H	0.019303	0.794606	-1.255421
H	1.516031	1.471992	-1.831280
H	0.281023	1.249258	1.806718
H	1.171348	-0.242513	2.084698
H	-0.219824	-0.209578	0.982064
H	3.948787	-0.427513	1.986764
H	5.511155	-0.399092	1.174387
H	4.493838	-1.830880	1.060690
H	5.628690	-0.122068	-1.372041
H	4.717813	-1.618927	-1.518352
H	4.140051	-0.151175	-2.317763
H	0.399581	3.002905	0.470292
H	1.003290	3.575982	-1.051535
H	-1.166203	2.888104	-2.150355
H	-1.344411	4.116804	-0.917941
H	0.038439	-3.269164	0.820954
H	0.467070	-0.903504	-2.624209
H	-2.085482	3.419055	1.422210
H	-2.290330	0.734957	-1.905605
H	-2.260815	-3.367089	-0.675328
H	-3.546658	1.922139	2.713491
H	-3.720852	-0.763412	-0.617851

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	1.729480
O2	C9	1.400157
O2	C7	1.405937
O3	C15	1.205353
N4	C15	1.351236
N4	C8	1.479251
N4	C7	1.498894
N5	C15	1.428289
N5	C19	1.364245
N5	C18	1.373740
N6	C22	1.367611
N6	C19	1.297551
C7	C11	1.520993
C7	C10	1.534175
C8	C9	1.526758
C8	C12	1.529994
C8	C13	1.521291
C9	H26	1.090199
C9	H27	1.099864
C10	H29	1.093545
C10	H28	1.088197
C10	C14	1.535563
C11	H31	1.090180
C11	H32	1.087716
C11	H30	1.088894
C12	H34	1.091508
C12	H35	1.085966
C12	H33	1.090224
C13	H38	1.090936
C13	H37	1.087598
C13	H36	1.091408
C14	H39	1.091612
C14	C16	1.534780
C14	H40	1.091644
C16	C17	1.503238
C16	H41	1.093172
C16	H42	1.092824
C17	C20	1.393123
C17	C21	1.390330
C18	H43	1.075930
C18	C22	1.359519
C19	H44	1.078606
C20	H45	1.084131
C20	C23	1.384272
C21	C24	1.387097
C21	H46	1.083017
C22	H47	1.078082
C23	H48	1.081340
C23	C25	1.387082
C24	C25	1.383305
C24	H49	1.080654

Total SCF energy

	Value	Units
Total Energy	-1513.49026322	Eh
Nuclear Repulsion	2516.95876153	Eh
Electronic Energy	-4030.44902475	Eh
One Electron Energy	-7070.95138681	Eh
Two Electron Energy	3040.50236207	Eh
Potential Energy	-3021.68605044	Eh
Kinetic Energy	1508.19578721	Eh
Virial Ratio	2.00351047
Dispersion correction	-0.033050753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.30726	-29.02314	1.28412
y	13.29673	-11.77264	1.52409
z	-6.80544	6.89226	0.08682
μ [Debye]			5.07046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49026322	Eh
Final Single Point Energy	-1513.52331398
Nuclear Repulsion	2516.95876153	Eh
Dispersion correction	-0.033050753	Eh

Report data

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