prochloraz_CONF369_gas

Title:	prochloraz_CONF369_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434976
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF369_gas
Cl	0.053331	0.912672	-1.782172
Cl	2.579971	-2.731703	1.218784
Cl	5.399167	0.473350	-2.035764
O	0.262199	-1.286397	0.136763
O	-3.046033	1.378351	-0.956429
N	-2.513161	-0.411638	0.350268
N	-2.480423	1.769809	1.207954
N	-1.821907	3.598220	2.251063
C	-2.878796	-1.375428	-0.684082
C	-1.697710	-0.911634	1.445635
C	-4.101697	-2.199366	-0.300195
C	-0.217505	-0.621783	1.300151
C	-2.709246	0.905075	0.098567
C	-5.352945	-1.363343	-0.079876
C	1.447707	-0.863074	-0.337651
C	-3.009653	1.709545	2.478051
C	-1.792614	2.945686	1.130974
C	1.516017	0.168957	-1.271189
C	2.640239	-1.456738	0.066275
C	-2.587982	2.845352	3.095811
C	2.723875	0.586905	-1.803138
C	3.861135	-1.059414	-0.452247
C	3.887963	-0.034289	-1.382720
H	-3.067251	-0.832966	-1.607878
H	-2.023646	-2.025365	-0.871495
H	-1.853193	-1.990086	1.498032
H	-2.016376	-0.518490	2.409702
H	-3.889818	-2.795242	0.593650
H	-4.274610	-2.921812	-1.102081
H	-0.042514	0.456285	1.232234
H	0.307236	-0.986955	2.189543
H	-5.237974	-0.679716	0.761984
H	-5.589665	-0.762576	-0.958501
H	-6.214419	-1.995710	0.133657
H	-3.663652	0.916956	2.799166
H	-1.286007	3.248600	0.227875
H	-2.804970	3.167820	4.101588
H	2.752682	1.385403	-2.530236
H	4.773644	-1.539165	-0.129425

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	C18	1.718623
Cl2	C19	1.719722
Cl3	C23	1.722760
O4	C12	1.423130
O4	C15	1.345251
O5	C13	1.204339
N6	C13	1.354819
N6	C9	1.460295
N6	C10	1.454230
N7	C13	1.425084
N7	C16	1.377266
N7	C17	1.364439
N8	C17	1.296633
N8	C20	1.366485
C9	C11	1.523722
C9	H24	1.087740
C9	H25	1.090332
C10	H26	1.090862
C10	C12	1.515317
C10	H27	1.088823
C11	H28	1.094952
C11	C14	1.520887
C11	H29	1.093091
C12	H31	1.095318
C12	H30	1.094288
C14	H32	1.090547
C14	H34	1.089781
C14	H33	1.090385
C15	C19	1.392022
C15	C18	1.393287
C16	H35	1.076581
C16	C20	1.359960
C17	H36	1.078886
C18	C21	1.384403
C19	C22	1.384673
C20	H37	1.078266
C21	C23	1.384823
C21	H38	1.080324
C22	C23	1.384695
C22	H39	1.080300

Total SCF energy

	Value	Units
Total Energy	-2276.63849500	Eh
Nuclear Repulsion	2441.05377389	Eh
Electronic Energy	-4717.69226889	Eh
One Electron Energy	-7980.66272599	Eh
Two Electron Energy	3262.97045710	Eh
Potential Energy	-4547.52041597	Eh
Kinetic Energy	2270.88192097	Eh
Virial Ratio	2.00253495
Dispersion correction	-0.023630753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.20319	43.22007	0.01688
y	-5.74356	3.98786	-1.75569
z	11.80397	-11.26325	0.54072
μ [Debye]			4.66966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.638495	Eh
Final Single Point Energy	-2276.66212575
Nuclear Repulsion	2441.05377389	Eh
Dispersion correction	-0.023630753	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License