oxpoconazole_CONF69_gas

Title:	oxpoconazole_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435834
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_CONF69_gas
Cl	-5.417889	3.210612	1.872223
O	1.907611	1.257727	0.890325
O	3.253160	-1.882058	-1.895007
N	2.598504	-0.636947	-0.110647
N	1.529494	-2.663346	-0.642858
N	0.498022	-4.350565	0.333111
C	1.538768	-0.094228	0.794383
C	3.691108	0.349447	-0.270176
C	3.305452	1.320756	0.846070
C	0.121191	-0.138674	0.230012
C	1.574348	-0.725719	2.188193
C	5.062032	-0.262037	-0.018417
C	3.643336	1.071154	-1.618272
C	-0.059159	0.466242	-1.154155
C	2.534468	-1.694645	-0.944690
C	-1.496444	0.317909	-1.663017
C	-2.501691	1.028140	-0.800184
C	0.585495	-3.112378	-1.533572
C	1.441685	-3.468218	0.454060
C	-3.319115	0.333582	0.084421
C	-2.611283	2.415484	-0.839744
C	-0.053539	-4.131727	-0.897262
C	-4.217376	0.994124	0.909240
C	-3.502481	3.093241	-0.025191
C	-4.302395	2.374549	0.849685
H	3.759389	1.030424	1.803308
H	3.605594	2.345849	0.628301
H	-0.502336	0.405558	0.944928
H	-0.248886	-1.165251	0.243139
H	2.591360	-0.849208	2.561043
H	1.087003	-1.696821	2.208148
H	1.034702	-0.079535	2.880203
H	5.809506	0.530289	0.049923
H	5.363336	-0.931276	-0.820736
H	5.078685	-0.817456	0.920229
H	4.413884	1.843559	-1.640279
H	3.826360	0.395496	-2.448830
H	2.680455	1.558852	-1.771164
H	0.216467	1.522992	-1.134706
H	0.605790	-0.009671	-1.879855
H	-1.747307	-0.744600	-1.724109
H	-1.550534	0.705998	-2.683245
H	0.459195	-2.670260	-2.506762
H	2.124524	-3.383157	1.284300
H	-3.256942	-0.746996	0.134412
H	-1.989924	2.982768	-1.522991
H	-0.875269	-4.726684	-1.262289
H	-4.846208	0.438372	1.591027
H	-3.577876	4.170915	-0.070672

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	1.728847
O2	C7	1.404647
O2	C9	1.399961
O3	C15	1.206128
N4	C7	1.495548
N4	C15	1.348500
N4	C8	1.480610
N5	C19	1.363363
N5	C15	1.428096
N5	C18	1.373366
N6	C22	1.365990
N6	C19	1.297561
C7	C11	1.530605
C7	C10	1.526439
C8	C13	1.529871
C8	C9	1.529110
C8	C12	1.522080
C9	H27	1.090103
C9	H26	1.098479
C10	H29	1.091325
C10	H28	1.093654
C10	C14	1.521305
C11	H31	1.086712
C11	H30	1.090220
C11	H32	1.089793
C12	H34	1.087373
C12	H35	1.090790
C12	H33	1.091407
C13	H38	1.090122
C13	H36	1.091255
C13	H37	1.086204
C14	H40	1.093294
C14	H39	1.092277
C14	C16	1.531904
C16	H41	1.093430
C16	C17	1.503140
C16	H42	1.092888
C17	C21	1.392228
C17	C20	1.390366
C18	C22	1.361002
C18	H43	1.076345
C19	H44	1.078333
C20	H45	1.083519
C20	C23	1.386908
C21	H46	1.083847
C21	C24	1.384588
C22	H47	1.078174
C23	H48	1.081260
C23	C25	1.384322
C24	H49	1.081265
C24	C25	1.386286

Total SCF energy

	Value	Units
Total Energy	-1513.49362285	Eh
Nuclear Repulsion	2430.40960857	Eh
Electronic Energy	-3943.90323142	Eh
One Electron Energy	-6897.41807692	Eh
Two Electron Energy	2953.51484550	Eh
Potential Energy	-3021.69184434	Eh
Kinetic Energy	1508.19822149	Eh
Virial Ratio	2.00351108
Dispersion correction	-0.030113611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.13684	-29.25161	0.88523
y	-4.16515	5.22601	1.06086
z	-6.44047	6.44428	0.00381
μ [Debye]			3.51197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49362285	Eh
Final Single Point Energy	-1513.52373646
Nuclear Repulsion	2430.40960857	Eh
Dispersion correction	-0.030113611	Eh

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