oxpoconazole_CONF9_gas

Title:	oxpoconazole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435824
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_CONF9_gas
Cl	-5.223935	-0.806611	-0.877565
O	3.317184	1.417817	1.013294
O	1.456136	-1.311224	-1.890321
N	2.417612	-0.337369	-0.075298
N	0.449479	-1.612820	0.119699
N	-1.573027	-2.303749	0.661625
C	2.263160	0.498179	1.153400
C	3.676811	-0.001958	-0.774353
C	4.366798	0.768278	0.350904
C	0.955793	1.286714	1.204232
C	2.458282	-0.286094	2.451277
C	4.461389	-1.250862	-1.151838
C	3.485250	0.912277	-1.985289
C	0.711456	2.236732	0.040170
C	1.471297	-1.068058	-0.709211
C	-0.638626	2.956767	0.143132
C	-1.810251	2.046317	-0.096277
C	0.604191	-2.505685	1.157577
C	-0.887942	-1.561714	-0.151432
C	-2.213562	1.747934	-1.395293
C	-2.495595	1.443083	0.953119
C	-0.655151	-2.909517	1.473019
C	-3.263987	0.879079	-1.644237
C	-3.539795	0.560858	0.724314
C	-3.921944	0.285795	-0.577438
H	4.916190	0.090471	1.019651
H	5.066836	1.517202	-0.020891
H	0.975068	1.864314	2.134236
H	0.125416	0.587571	1.312467
H	2.671132	0.418015	3.255779
H	3.291302	-0.986781	2.385087
H	1.567529	-0.843685	2.728602
H	3.993359	-1.792787	-1.970673
H	4.558518	-1.925879	-0.300425
H	5.466191	-0.971755	-1.473308
H	4.461755	1.159557	-2.405813
H	2.898084	0.434784	-2.764406
H	3.000441	1.847734	-1.707304
H	1.506689	2.983532	0.010920
H	0.751546	1.702748	-0.913659
H	-0.657436	3.768270	-0.588108
H	-0.726235	3.430902	1.124758
H	1.570346	-2.796107	1.529774
H	-1.287834	-0.941842	-0.939255
H	-1.701426	2.205234	-2.233941
H	-2.207841	1.658684	1.975315
H	-0.949981	-3.614423	2.233911
H	-3.568386	0.662780	-2.659111
H	-4.044738	0.082306	1.551060

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	1.725864
O2	C9	1.400839
O2	C7	1.405820
O3	C15	1.205977
N4	C15	1.353242
N4	C8	1.478770
N4	C7	1.493886
N5	C19	1.365584
N5	C18	1.377801
N5	C15	1.424068
N6	C19	1.296541
N6	C22	1.366679
C7	C10	1.527606
C7	C11	1.528935
C8	C12	1.522438
C8	C13	1.529342
C8	C9	1.528250
C9	H26	1.099307
C9	H27	1.090492
C10	H28	1.094943
C10	C14	1.522260
C10	H29	1.090890
C11	H31	1.090535
C11	H32	1.086857
C11	H30	1.090091
C12	H34	1.090865
C12	H33	1.087762
C12	H35	1.091270
C13	H36	1.091581
C13	H38	1.089677
C13	H37	1.086180
C14	C16	1.533549
C14	H40	1.093863
C14	H39	1.091312
C16	C17	1.502977
C16	H42	1.093649
C16	H41	1.092521
C17	C21	1.390978
C17	C20	1.392528
C18	C22	1.359605
C18	H43	1.075328
C19	H44	1.079268
C20	H45	1.083853
C20	C23	1.385740
C21	H46	1.083592
C21	C24	1.386011
C22	H47	1.078320
C23	H48	1.081394
C23	C25	1.386706
C24	H49	1.080504
C24	C25	1.384289

Total SCF energy

	Value	Units
Total Energy	-1513.49204529	Eh
Nuclear Repulsion	2531.48673030	Eh
Electronic Energy	-4044.97877559	Eh
One Electron Energy	-7100.33065309	Eh
Two Electron Energy	3055.35187751	Eh
Potential Energy	-3021.68822582	Eh
Kinetic Energy	1508.19618053	Eh
Virial Ratio	2.00351139
Dispersion correction	-0.033143363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.71331	-34.62933	2.08398
y	11.14507	-10.14265	1.00242
z	5.30247	-4.51398	0.78849
μ [Debye]			6.21027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49204529	Eh
Final Single Point Energy	-1513.52518865
Nuclear Repulsion	2531.4867303	Eh
Dispersion correction	-0.033143363	Eh

Report data

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