prochloraz_CONF401_gas

Title:	prochloraz_CONF401_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434975
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_CONF401_gas
Cl	0.068303	-1.479507	-1.778868
Cl	2.476571	1.423604	2.019331
Cl	5.410344	-0.926440	-1.811037
O	0.204258	0.213019	0.596419
O	-3.011030	-0.146892	-1.433336
N	-2.568206	-0.628724	0.746476
N	-2.513104	1.578790	-0.043574
N	-1.861494	3.653291	-0.400736
C	-2.972251	-2.018796	0.580377
C	-1.705981	-0.345457	1.878514
C	-4.339439	-2.292399	1.192360
C	-0.251193	-0.673510	1.608571
C	-2.708989	0.202161	-0.321827
C	-4.736806	-3.754692	1.058013
C	1.407183	-0.070028	0.063954
C	-3.048986	2.337173	0.973690
C	-1.820664	2.435977	-0.844682
C	1.509969	-0.860831	-1.077997
C	2.580154	0.438354	0.615124
C	-2.633853	3.608094	0.726170
C	2.734013	-1.128378	-1.666957
C	3.816625	0.185808	0.045089
C	3.878696	-0.602176	-1.091920
H	-2.974084	-2.272607	-0.478197
H	-2.219847	-2.659907	1.048511
H	-2.047457	-0.942983	2.726401
H	-1.781750	0.694958	2.188162
H	-5.079862	-1.657592	0.700375
H	-4.336018	-2.003386	2.247684
H	0.328079	-0.539562	2.528419
H	-0.135518	-1.714697	1.287354
H	-4.026487	-4.411709	1.562777
H	-5.718428	-3.939266	1.492627
H	-4.779555	-4.058944	0.011393
H	-3.698594	1.922904	1.725582
H	-1.298150	2.092498	-1.723293
H	-2.857846	4.497226	1.293706
H	2.790100	-1.737502	-2.557468
H	4.713862	0.597290	0.484220

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	1.718249
Cl2	C19	1.718501
Cl3	C23	1.722853
O4	C15	1.345609
O4	C12	1.420500
O5	C13	1.203544
N6	C13	1.360684
N6	C9	1.457100
N6	C10	1.450925
N7	C13	1.418063
N7	C16	1.377367
N7	C17	1.362357
N8	C17	1.296383
N8	C20	1.366930
C9	H25	1.093748
C9	H24	1.088578
C9	C11	1.522690
C10	H27	1.088157
C10	C12	1.515551
C10	H26	1.092042
C11	H28	1.092362
C11	C14	1.521266
C11	H29	1.094189
C12	H30	1.095271
C12	H31	1.095733
C14	H33	1.089284
C14	H32	1.091335
C14	H34	1.090784
C15	C19	1.392157
C15	C18	1.392834
C16	H35	1.076546
C16	C20	1.359721
C17	H36	1.078404
C18	C21	1.384463
C19	C22	1.384767
C20	H37	1.078344
C21	C23	1.384867
C21	H38	1.080365
C22	H39	1.080365
C22	C23	1.384760

Total SCF energy

	Value	Units
Total Energy	-2276.63824766	Eh
Nuclear Repulsion	2449.29676213	Eh
Electronic Energy	-4725.93500979	Eh
One Electron Energy	-7997.50329267	Eh
Two Electron Energy	3271.56828288	Eh
Potential Energy	-4547.52485388	Eh
Kinetic Energy	2270.88660622	Eh
Virial Ratio	2.00253277
Dispersion correction	-0.023013577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.03342	42.07489	0.04147
y	-13.32119	11.57611	-1.74508
z	15.89143	-14.13234	1.75909
μ [Debye]			6.29905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63824766	Eh
Final Single Point Energy	-2276.66126124
Nuclear Repulsion	2449.29676213	Eh
Dispersion correction	-0.023013577	Eh

Report data

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