prochloraz_CONF758_gas

Title:	prochloraz_CONF758_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210765
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_CONF758_gas
Cl	1.639799	2.035551	-1.084315
Cl	0.849330	-3.007859	0.560640
Cl	5.832153	-1.218612	-0.286617
O	0.061013	-0.258673	-0.199239
O	-4.559654	0.661179	1.002606
N	-2.840474	-0.070686	-0.278249
N	-2.957730	2.170072	0.460572
N	-2.966217	4.370122	0.632115
C	-3.344482	-1.436899	-0.166838
C	-1.968925	0.213744	-1.401638
C	-2.921572	-2.120063	1.126056
C	-0.660229	-0.550680	-1.390458
C	-3.524063	0.872907	0.422093
C	-3.331401	-3.584795	1.145767
C	1.384671	-0.500297	-0.246991
C	-1.643008	2.555853	0.624932
C	-3.704626	3.315521	0.496240
C	2.273476	0.503211	-0.628156
C	1.915718	-1.739624	0.100571
C	-1.680245	3.909813	0.723301
C	3.642233	0.298529	-0.639630
C	3.281129	-1.970984	0.096419
C	4.132253	-0.944692	-0.276436
H	-4.432481	-1.442705	-0.261225
H	-2.957989	-1.999849	-1.019145
H	-1.764396	1.279865	-1.460376
H	-2.479981	-0.054544	-2.334793
H	-3.371931	-1.598998	1.972302
H	-1.839996	-2.029635	1.241349
H	-0.826511	-1.630151	-1.462052
H	-0.090251	-0.247368	-2.275057
H	-2.864300	-4.143174	0.332025
H	-3.036147	-4.061564	2.079694
H	-4.411826	-3.700634	1.047916
H	-0.834557	1.850783	0.689651
H	-4.779105	3.295975	0.406272
H	-0.848776	4.580715	0.868896
H	4.311338	1.095136	-0.930902
H	3.670453	-2.938902	0.376952

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	1.719795
Cl2	C19	1.719671
Cl3	C23	1.721858
O4	C12	1.422835
O4	C15	1.346378
O5	C13	1.205932
N6	C9	1.460471
N6	C10	1.450000
N6	C13	1.359463
N7	C13	1.415928
N7	C16	1.379976
N7	C17	1.367911
N8	C20	1.368913
N8	C17	1.294563
C9	C11	1.522216
C9	H25	1.092116
C9	H24	1.092101
C10	C12	1.515637
C10	H27	1.097240
C10	H26	1.087151
C11	C14	1.521114
C11	H29	1.091456
C11	H28	1.091084
C12	H31	1.095166
C12	H30	1.094547
C14	H32	1.091855
C14	H34	1.091014
C14	H33	1.089359
C15	C18	1.393660
C15	C19	1.392387
C16	C20	1.358039
C16	H35	1.074665
C17	H36	1.078416
C18	C21	1.384024
C19	C22	1.384880
C20	H37	1.078262
C21	C23	1.384784
C21	H38	1.080335
C22	C23	1.384452
C22	H39	1.080341

Total SCF energy

	Value	Units
Total Energy	-2276.63955748	Eh
Nuclear Repulsion	2414.88221860	Eh
Electronic Energy	-4691.52177608	Eh
One Electron Energy	-7927.94501962	Eh
Two Electron Energy	3236.42324354	Eh
Potential Energy	-4547.51028075	Eh
Kinetic Energy	2270.87072328	Eh
Virial Ratio	2.00254036
Dispersion correction	-0.023060238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.18813	37.41990	1.23177
y	-7.84312	6.11953	-1.72359
z	0.57798	-1.91310	-1.33512
μ [Debye]			6.36494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63955748	Eh
Final Single Point Energy	-2276.66261771
Nuclear Repulsion	2414.8822186	Eh
Dispersion correction	-0.023060238	Eh

Report data

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