oxpoconazole_CONF73_gas

Title:	oxpoconazole_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212236
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_CONF73_gas
Cl	-5.433604	3.293807	1.554157
O	1.975229	1.433133	0.567036
O	3.260095	-2.174618	-1.624798
N	2.634684	-0.613875	-0.098913
N	1.532451	-2.690332	-0.249931
N	-0.199097	-4.047864	-0.387762
C	1.606652	0.087384	0.729969
C	3.723153	0.321447	-0.464998
C	3.370564	1.482056	0.466313
C	0.168400	-0.049281	0.237933
C	1.698956	-0.285017	2.211232
C	5.101811	-0.238657	-0.145224
C	3.634423	0.785933	-1.919549
C	-0.068615	0.302417	-1.223395
C	2.552449	-1.807678	-0.719622
C	-1.514781	0.036139	-1.651641
C	-2.516622	0.836910	-0.867535
C	1.409058	-3.290630	0.978910
C	0.551357	-3.211517	-1.037919
C	-2.644836	2.207864	-1.074174
C	-3.314572	0.245449	0.105194
C	0.332841	-4.118042	0.867551
C	-3.536245	2.969015	-0.337252
C	-4.213130	0.990857	0.854167
C	-4.317344	2.352457	0.627879
H	3.857457	1.371113	1.445557
H	3.660638	2.449074	0.054394
H	-0.427421	0.617561	0.867715
H	-0.202318	-1.052775	0.453187
H	2.731049	-0.342287	2.557749
H	1.219190	-1.237401	2.419148
H	1.183576	0.474925	2.798532
H	5.848194	0.552318	-0.237656
H	5.384426	-1.039891	-0.823456
H	5.144123	-0.618581	0.876443
H	2.665348	1.238779	-2.131134
H	4.400808	1.540893	-2.103819
H	3.796942	-0.029492	-2.618255
H	0.179048	1.352608	-1.393592
H	0.589522	-0.274515	-1.878781
H	-1.732615	-1.030111	-1.544493
H	-1.615143	0.263917	-2.716012
H	2.108496	-3.120864	1.777796
H	0.437382	-2.924150	-2.071827
H	-2.038305	2.695279	-1.828650
H	-3.237265	-0.820386	0.284234
H	-0.077194	-4.771356	1.620965
H	-3.626304	4.032153	-0.512430
H	-4.827686	0.514958	1.605817

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	1.729210
O2	C7	1.404791
O2	C9	1.399821
O3	C15	1.206131
N4	C7	1.495212
N4	C8	1.481084
N4	C15	1.348039
N5	C15	1.428315
N5	C18	1.373184
N5	C19	1.362022
N6	C22	1.365172
N6	C19	1.298215
C7	C11	1.530145
C7	C10	1.526219
C8	C13	1.529490
C8	C9	1.529272
C8	C12	1.522061
C9	H26	1.099223
C9	H27	1.090387
C10	C14	1.521626
C10	H28	1.093758
C10	H29	1.091222
C11	H30	1.090216
C11	H32	1.089977
C11	H31	1.086480
C12	H33	1.091454
C12	H35	1.090842
C12	H34	1.087127
C13	H37	1.091451
C13	H36	1.090387
C13	H38	1.086057
C14	C16	1.531566
C14	H40	1.093401
C14	H39	1.092339
C16	C17	1.503244
C16	H41	1.093536
C16	H42	1.093088
C17	C20	1.392355
C17	C21	1.390235
C18	C22	1.362077
C18	H43	1.075292
C19	H44	1.079137
C20	C23	1.384563
C20	H45	1.083830
C21	C24	1.387083
C21	H46	1.083529
C22	H47	1.078230
C23	C25	1.386267
C23	H48	1.081231
C24	C25	1.384204
C24	H49	1.081266

Total SCF energy

	Value	Units
Total Energy	-1513.49348881	Eh
Nuclear Repulsion	2435.01954705	Eh
Electronic Energy	-3948.51303586	Eh
One Electron Energy	-6906.71861202	Eh
Two Electron Energy	2958.20557616	Eh
Potential Energy	-3021.69295378	Eh
Kinetic Energy	1508.19946498	Eh
Virial Ratio	2.00351016
Dispersion correction	-0.030279231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.44004	-30.13261	1.30743
y	-4.45512	5.43513	0.98001
z	-4.79946	5.37509	0.57563
μ [Debye]			4.40335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49348881	Eh
Final Single Point Energy	-1513.52376804
Nuclear Repulsion	2435.01954705	Eh
Dispersion correction	-0.030279231	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License