prochloraz_CONF355_gas

Title:	prochloraz_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210801
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_CONF355_gas
Cl	2.682693	-1.620197	2.431711
Cl	0.245506	1.084057	-1.533499
Cl	4.763173	-1.619907	-2.503791
O	0.546728	0.059019	1.197503
O	-3.603606	1.092937	-1.012473
N	-2.243215	-0.131087	0.317709
N	-2.691674	2.150999	0.768984
N	-3.258115	4.082862	1.676963
C	-2.373504	-1.257247	-0.596120
C	-1.778618	-0.430897	1.654720
C	-3.644262	-2.076911	-0.403167
C	-0.341612	-0.918169	1.729887
C	-2.884694	1.009134	-0.046666
C	-3.679243	-3.270841	-1.345979
C	1.515178	-0.350939	0.360203
C	-1.550882	2.658079	1.360382
C	-3.678430	3.075786	0.981743
C	2.578992	-1.150515	0.778127
C	1.505679	0.061302	-0.973257
C	-1.931483	3.840352	1.909471
C	3.579006	-1.551280	-0.091755
C	2.502611	-0.315746	-1.857561
C	3.526476	-1.131607	-1.409263
H	-2.325428	-0.882239	-1.617570
H	-1.497700	-1.898525	-0.469961
H	-2.397010	-1.224809	2.091358
H	-1.909305	0.434246	2.300039
H	-4.510657	-1.438089	-0.578716
H	-3.714577	-2.427792	0.630695
H	-0.103671	-1.103594	2.779681
H	-0.221967	-1.867631	1.200758
H	-4.593971	-3.848158	-1.217790
H	-3.636622	-2.952633	-2.388414
H	-2.838988	-3.945408	-1.172331
H	-0.595364	2.170065	1.301749
H	-4.678914	2.934211	0.605068
H	-1.316171	4.539133	2.453286
H	4.389124	-2.173035	0.260861
H	2.470609	0.018969	-2.884366

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	1.722119
Cl2	C19	1.716955
Cl3	C23	1.722164
O4	C12	1.423895
O4	C15	1.344259
O5	C13	1.206914
N6	C9	1.456123
N6	C10	1.446836
N6	C13	1.358075
N7	C13	1.416474
N7	C16	1.381408
N7	C17	1.369009
N8	C20	1.368511
N8	C17	1.293908
C9	C11	1.524436
C9	H25	1.092788
C9	H24	1.089175
C10	C12	1.519233
C10	H26	1.096977
C10	H27	1.087193
C11	C14	1.521705
C11	H29	1.094044
C11	H28	1.090666
C12	H31	1.093513
C12	H30	1.092276
C14	H34	1.091432
C14	H33	1.090754
C14	H32	1.089245
C15	C19	1.395761
C15	C18	1.394877
C16	C20	1.357986
C16	H35	1.074528
C17	H36	1.078376
C18	C21	1.384679
C19	C22	1.384930
C20	H37	1.078257
C21	C23	1.383731
C21	H38	1.080374
C22	C23	1.383799
C22	H39	1.080457

Total SCF energy

	Value	Units
Total Energy	-2276.63799325	Eh
Nuclear Repulsion	2441.32440423	Eh
Electronic Energy	-4717.96239747	Eh
One Electron Energy	-7980.91976907	Eh
Two Electron Energy	3262.95737159	Eh
Potential Energy	-4547.50881914	Eh
Kinetic Energy	2270.87082589	Eh
Virial Ratio	2.00253963
Dispersion correction	-0.023235375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.23595	37.13930	0.90335
y	-9.64065	7.41937	-2.22128
z	4.89173	-4.44819	0.44355
μ [Debye]			6.19848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63799325	Eh
Final Single Point Energy	-2276.66122862
Nuclear Repulsion	2441.32440423	Eh
Dispersion correction	-0.023235375	Eh

Report data

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