oxpoconazole_CONF202_gas

Title:	oxpoconazole_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212352
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_CONF202_gas
Cl	-5.378152	1.339216	-1.807194
O	1.554608	1.499795	-0.253315
O	2.288940	-1.650162	2.304802
N	1.802895	-0.671633	0.311390
N	1.969757	-3.006607	0.518414
N	2.588106	-5.070495	0.052102
C	1.636293	0.692019	0.897108
C	1.971361	-0.584931	-1.159605
C	2.334372	0.898751	-1.246357
C	0.316341	0.764259	1.662804
C	2.835006	1.136039	1.737430
C	3.105475	-1.431292	-1.722483
C	0.671114	-0.833306	-1.924144
C	-0.061746	2.119758	2.257082
C	2.039118	-1.721429	1.126705
C	-0.539042	3.190107	1.267462
C	-1.744784	2.755931	0.480641
C	0.906289	-3.597330	-0.121703
C	2.941958	-3.956958	0.615569
C	-1.649294	2.377683	-0.854615
C	-2.996511	2.689640	1.087274
C	1.315568	-4.865532	-0.399379
C	-2.758752	1.943504	-1.564830
C	-4.116131	2.257599	0.395658
C	-3.988724	1.882413	-0.932377
H	3.409696	1.048211	-1.075218
H	2.080774	1.336098	-2.212620
H	0.380952	0.047098	2.482570
H	-0.483462	0.413694	1.004898
H	2.803984	2.219813	1.848550
H	3.780963	0.880732	1.258842
H	2.833198	0.687220	2.725481
H	4.011617	-1.343120	-1.121767
H	3.342007	-1.073472	-2.726365
H	2.849243	-2.484445	-1.815502
H	-0.154756	-0.248409	-1.518628
H	0.800704	-0.551113	-2.970392
H	0.390515	-1.883056	-1.915224
H	-0.865891	1.939139	2.975706
H	0.766006	2.521669	2.846571
H	0.266132	3.472955	0.590736
H	-0.788306	4.088339	1.839083
H	-0.036378	-3.098016	-0.256171
H	3.887069	-3.757893	1.096309
H	-0.688891	2.419687	-1.350817
H	-3.105709	2.986742	2.124028
H	0.754834	-5.646921	-0.886806
H	-2.666646	1.656674	-2.603532
H	-5.080604	2.216325	0.882794

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	1.729415
O2	C7	1.408065
O2	C9	1.398363
O3	C15	1.206401
N4	C7	1.493442
N4	C8	1.483147
N4	C15	1.350041
N5	C15	1.423556
N5	C18	1.374652
N5	C19	1.363004
N6	C22	1.365722
N6	C19	1.297178
C7	C11	1.529774
C7	C10	1.527672
C8	C9	1.529907
C8	C13	1.528677
C8	C12	1.522949
C9	H26	1.099067
C9	H27	1.090527
C10	C14	1.527578
C10	H29	1.093353
C10	H28	1.091105
C11	H31	1.090442
C11	H30	1.089897
C11	H32	1.085213
C12	H34	1.091678
C12	H33	1.090746
C12	H35	1.087860
C13	H37	1.091358
C13	H36	1.090233
C13	H38	1.086642
C14	C16	1.533886
C14	H39	1.093477
C14	H40	1.092796
C16	C17	1.503798
C16	H42	1.093482
C16	H41	1.089159
C17	C21	1.392558
C17	C20	1.391078
C18	C22	1.361231
C18	H43	1.075182
C19	H44	1.078876
C20	C23	1.387016
C20	H45	1.081829
C21	C24	1.385114
C21	H46	1.083998
C22	H47	1.078228
C23	C25	1.384399
C23	H48	1.081507
C24	C25	1.385884
C24	H49	1.081302

Total SCF energy

	Value	Units
Total Energy	-1513.49097316	Eh
Nuclear Repulsion	2441.32373916	Eh
Electronic Energy	-3954.81471232	Eh
One Electron Energy	-6919.29020338	Eh
Two Electron Energy	2964.47549107	Eh
Potential Energy	-3021.68785410	Eh
Kinetic Energy	1508.19688094	Eh
Virial Ratio	2.00351021
Dispersion correction	-0.030503792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.35020	-23.92281	0.42739
y	5.56724	-4.09018	1.47705
z	3.51506	-4.09971	-0.58465
μ [Debye]			4.18137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49097316	Eh
Final Single Point Energy	-1513.52147695
Nuclear Repulsion	2441.32373916	Eh
Dispersion correction	-0.030503792	Eh

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