prochloraz_CONF28_gas

Title:	prochloraz_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210810
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_CONF28_gas
Cl	0.583546	-2.440446	-2.371979
Cl	2.243010	-0.457347	2.346992
Cl	2.849276	2.414153	-2.127644
O	0.977550	-2.475743	0.497362
O	-1.795834	-0.230207	2.544043
N	-1.653188	-0.816950	0.348008
N	-1.640386	1.434810	1.012176
N	-0.945269	3.299444	0.057556
C	-2.360592	-0.605444	-0.916644
C	-1.469528	-2.211069	0.733642
C	-3.800622	-1.110763	-0.906038
C	-0.133051	-2.509967	1.390371
C	-1.720105	0.074363	1.379184
C	-4.681418	-0.430272	0.131844
C	1.368789	-1.319794	-0.058150
C	-2.142442	2.472389	1.766203
C	-0.912453	2.008005	0.000861
C	1.267873	-1.161562	-1.441654
C	1.979397	-0.286634	0.655206
C	-1.717688	3.603452	1.148727
C	1.723386	-0.027644	-2.091199
C	2.431468	0.864424	0.029974
C	2.295918	0.986628	-1.341382
H	-2.364100	0.453496	-1.162367
H	-1.794818	-1.103395	-1.704747
H	-1.561306	-2.815128	-0.169023
H	-2.255677	-2.539246	1.421707
H	-3.824457	-2.194454	-0.763034
H	-4.205779	-0.936637	-1.906247
H	0.030880	-1.872453	2.257491
H	-0.158629	-3.539526	1.746931
H	-4.381589	-0.674766	1.151542
H	-4.654579	0.655955	0.028446
H	-5.719588	-0.742979	0.023475
H	-2.737289	2.303471	2.646075
H	-0.362614	1.421337	-0.718364
H	-1.919618	4.624790	1.428020
H	1.631352	0.060443	-3.164151
H	2.887695	1.652093	0.611850

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	1.723181
Cl2	C19	1.720690
Cl3	C23	1.721116
O4	C12	1.425507
O4	C15	1.340850
O5	C13	1.206397
N6	C9	1.464411
N6	C10	1.458085
N6	C13	1.364639
N7	C13	1.411335
N7	C16	1.377384
N7	C17	1.371567
N8	C20	1.371024
N8	C17	1.293099
C9	C11	1.526154
C9	H25	1.090487
C9	H24	1.087081
C10	C12	1.518817
C10	H27	1.095063
C10	H26	1.090007
C11	C14	1.521864
C11	H28	1.093346
C11	H29	1.093110
C12	H31	1.089854
C12	H30	1.088666
C14	H33	1.091467
C14	H32	1.090623
C14	H34	1.089645
C15	C18	1.396175
C15	C19	1.396116
C16	C20	1.356833
C16	H35	1.075431
C17	H36	1.078790
C18	C21	1.383897
C19	C22	1.385719
C20	H37	1.077920
C21	C23	1.385195
C21	H38	1.080489
C22	C23	1.383447
C22	H39	1.080345

Total SCF energy

	Value	Units
Total Energy	-2276.63671943	Eh
Nuclear Repulsion	2573.38100055	Eh
Electronic Energy	-4850.01771999	Eh
One Electron Energy	-8245.47991902	Eh
Two Electron Energy	3395.46219903	Eh
Potential Energy	-4547.50599269	Eh
Kinetic Energy	2270.86927325	Eh
Virial Ratio	2.00253975
Dispersion correction	-0.027834032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.17859	36.17604	-1.00255
y	-4.09568	3.10674	-0.98894
z	4.57111	-4.97641	-0.40530
μ [Debye]			3.72474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63671943	Eh
Final Single Point Energy	-2276.66455347
Nuclear Repulsion	2573.38100055	Eh
Dispersion correction	-0.027834032	Eh

Report data

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