oxpoconazole_CONF205_gas

Title:	oxpoconazole_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435872
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_CONF205_gas
Cl	-5.209192	1.571517	-2.255565
O	1.143915	1.319366	-0.355030
O	2.170891	-1.588936	2.389459
N	1.744470	-0.745638	0.326384
N	2.513331	-2.953066	0.605677
N	2.484759	-5.131406	0.269487
C	1.408766	0.618327	0.834776
C	1.453440	-0.844147	-1.122362
C	0.588345	0.411662	-1.263367
C	0.163509	0.570889	1.732833
C	2.601605	1.285039	1.498639
C	2.707678	-0.689945	-1.981357
C	0.651875	-2.071318	-1.536279
C	-0.243815	1.890622	2.385198
C	2.133809	-1.703069	1.188772
C	-0.687799	3.023758	1.456386
C	-1.813895	2.656974	0.528243
C	3.668141	-3.258586	-0.071889
C	1.857641	-4.129056	0.805570
C	-1.704241	2.843567	-0.845541
C	-3.008268	2.132816	1.018297
C	3.621297	-4.605565	-0.271217
C	-2.740141	2.516432	-1.707899
C	-4.053507	1.796781	0.173767
C	-3.911845	1.989483	-1.191546
H	0.638529	0.838225	-2.265816
H	-0.465345	0.196025	-1.042078
H	0.345857	-0.142981	2.534265
H	-0.677796	0.172056	1.158104
H	2.807555	0.855755	2.475685
H	2.408342	2.349816	1.627370
H	3.489640	1.182082	0.875284
H	3.275146	0.198213	-1.703213
H	2.423302	-0.590396	-3.030107
H	3.358989	-1.557221	-1.913207
H	1.257944	-2.969990	-1.626714
H	-0.167026	-2.266600	-0.843637
H	0.211940	-1.885411	-2.518070
H	-1.059603	1.660801	3.076123
H	0.564990	2.257536	3.021943
H	0.155659	3.389643	0.870717
H	-1.004189	3.864039	2.082333
H	4.418698	-2.521810	-0.297358
H	0.919479	-4.176348	1.336743
H	-0.788816	3.253692	-1.253833
H	-3.136478	1.985062	2.084127
H	4.353066	-5.224051	-0.765759
H	-2.636654	2.672411	-2.773173
H	-4.973569	1.392854	0.573924

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	1.729145
O2	C7	1.406144
O2	C9	1.399164
O3	C15	1.206669
N4	C7	1.493841
N4	C8	1.480968
N4	C15	1.346095
N5	C15	1.430570
N5	C19	1.361190
N5	C18	1.373326
N6	C19	1.298217
N6	C22	1.364034
C7	C11	1.519238
C7	C10	1.536041
C8	C12	1.527993
C8	C13	1.523083
C8	C9	1.531446
C9	H26	1.090586
C9	H27	1.098058
C10	C14	1.527478
C10	H28	1.088648
C10	H29	1.094155
C11	H32	1.089852
C11	H30	1.086885
C11	H31	1.089804
C12	H35	1.086747
C12	H34	1.091172
C12	H33	1.090050
C13	H36	1.087708
C13	H37	1.090177
C13	H38	1.091796
C14	H39	1.093483
C14	C16	1.530951
C14	H40	1.092811
C16	C17	1.504683
C16	H41	1.090092
C16	H42	1.094525
C17	C21	1.393349
C17	C20	1.390728
C18	H43	1.075644
C18	C22	1.362453
C19	H44	1.079134
C20	H45	1.083009
C20	C23	1.386999
C21	H46	1.083634
C21	C24	1.385162
C22	H47	1.078231
C23	H48	1.081595
C23	C25	1.384625
C24	H49	1.081571
C24	C25	1.386103

Total SCF energy

	Value	Units
Total Energy	-1513.49093319	Eh
Nuclear Repulsion	2447.80455374	Eh
Electronic Energy	-3961.29548693	Eh
One Electron Energy	-6932.22522245	Eh
Two Electron Energy	2970.92973552	Eh
Potential Energy	-3021.68564413	Eh
Kinetic Energy	1508.19471093	Eh
Virial Ratio	2.00351163
Dispersion correction	-0.030872418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.18184	-20.91094	0.27090
y	3.29000	-1.87201	1.41800
z	5.18907	-5.76498	-0.57591
μ [Debye]			3.95066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49093319	Eh
Final Single Point Energy	-1513.52180561
Nuclear Repulsion	2447.80455374	Eh
Dispersion correction	-0.030872418	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License