prochloraz_CONF443_gas

Title:	prochloraz_CONF443_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210786
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF443_gas
Cl	2.621471	-2.021131	2.147729
Cl	0.098485	0.413886	-1.901068
Cl	5.461837	0.194041	-1.831739
O	0.301533	-1.082738	0.608104
O	-3.101873	0.861855	-1.348866
N	-2.494826	-0.354912	0.471215
N	-2.597734	1.987665	0.565447
N	-2.967183	3.558251	2.070271
C	-2.750282	-1.603579	-0.243645
C	-1.713169	-0.420510	1.695344
C	-4.189829	-2.073673	-0.091011
C	-0.241898	-0.117469	1.501340
C	-2.756603	0.792616	-0.197412
C	-4.433964	-3.382446	-0.827209
C	1.490291	-0.768943	0.062418
C	-1.957485	3.117972	0.116748
C	-3.203992	2.327197	1.741551
C	2.685220	-1.152351	0.665290
C	1.562276	-0.065777	-1.138267
C	-2.181505	4.061017	1.070540
C	3.912530	-0.867839	0.090597
C	2.776289	0.232760	-1.732912
C	3.942971	-0.170838	-1.105548
H	-2.502404	-1.474082	-1.296980
H	-2.064638	-2.357435	0.142390
H	-1.829541	-1.425630	2.101538
H	-2.091728	0.252591	2.462374
H	-4.862513	-1.303221	-0.473617
H	-4.422671	-2.194071	0.970966
H	-0.108721	0.895143	1.107866
H	0.265915	-0.166123	2.470731
H	-4.242196	-3.277155	-1.895794
H	-3.789008	-4.179595	-0.453635
H	-5.465042	-3.714057	-0.710781
H	-1.411629	3.133861	-0.810397
H	-3.834763	1.639935	2.285154
H	-1.822378	5.077162	1.092665
H	4.826999	-1.180582	0.573360
H	2.807739	0.773907	-2.667455

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	1.719438
Cl2	C19	1.718903
Cl3	C23	1.722627
O4	C12	1.423001
O4	C15	1.345134
O5	C13	1.204098
N6	C9	1.461319
N6	C10	1.453885
N6	C13	1.353665
N7	C13	1.426652
N7	C16	1.374352
N7	C17	1.366035
N8	C20	1.367306
N8	C17	1.296005
C9	C11	1.522032
C9	H24	1.089829
C9	H25	1.089692
C10	C12	1.514632
C10	H26	1.090322
C10	H27	1.088442
C11	C14	1.521340
C11	H29	1.093849
C11	H28	1.092011
C12	H31	1.095427
C12	H30	1.094505
C14	H33	1.091317
C14	H32	1.090750
C14	H34	1.089332
C15	C19	1.393294
C15	C18	1.392233
C16	C20	1.359867
C16	H35	1.076015
C17	H36	1.079678
C18	C21	1.384741
C19	C22	1.384397
C20	H37	1.077967
C21	C23	1.384738
C21	H38	1.080334
C22	C23	1.384783
C22	H39	1.080370

Total SCF energy

	Value	Units
Total Energy	-2276.63895469	Eh
Nuclear Repulsion	2430.21949340	Eh
Electronic Energy	-4706.85844808	Eh
One Electron Energy	-7958.91184129	Eh
Two Electron Energy	3252.05339320	Eh
Potential Energy	-4547.52036783	Eh
Kinetic Energy	2270.88141314	Eh
Virial Ratio	2.00253538
Dispersion correction	-0.022912788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.21737	40.87298	0.65562
y	-7.23579	6.04541	-1.19038
z	6.73738	-6.28986	0.44752
μ [Debye]			3.63674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63895469	Eh
Final Single Point Energy	-2276.66186747
Nuclear Repulsion	2430.2194934	Eh
Dispersion correction	-0.022912788	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License