prochloraz_CONF171_gas

Title:	prochloraz_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434999
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_CONF171_gas
Cl	-0.040797	0.039836	-2.465698
Cl	2.817637	-2.658155	1.212971
Cl	4.823285	1.767214	-1.030693
O	0.395612	-2.025984	-0.474243
O	-1.773025	-0.182211	2.534914
N	-2.155671	-0.691721	0.355290
N	-2.299187	1.524110	1.133813
N	-2.141104	3.523983	0.215266
C	-3.102343	-0.519766	-0.744537
C	-1.741846	-2.061904	0.621777
C	-4.478279	-1.116910	-0.464371
C	-0.245319	-2.229018	0.786011
C	-2.065211	0.157374	1.413626
C	-5.194458	-0.483193	0.719276
C	1.422085	-1.171830	-0.560258
C	-2.853274	2.411308	2.028216
C	-1.871437	2.266905	0.064854
C	1.357232	-0.117784	-1.473622
C	2.606291	-1.305019	0.167609
C	-2.763317	3.627194	1.430872
C	2.392837	0.785218	-1.633823
C	3.650370	-0.404149	0.037508
C	3.530390	0.642239	-0.858700
H	-3.216236	0.535989	-0.976383
H	-2.662963	-0.981629	-1.629200
H	-2.071454	-2.678351	-0.214786
H	-2.228649	-2.455602	1.518265
H	-4.401043	-2.197912	-0.317657
H	-5.074866	-0.983749	-1.370638
H	0.141111	-1.547918	1.545488
H	-0.045755	-3.248018	1.123602
H	-6.209849	-0.868468	0.808113
H	-4.693169	-0.693435	1.664776
H	-5.262815	0.600470	0.612287
H	-3.250658	2.093793	2.975872
H	-1.343459	1.827734	-0.767530
H	-3.109064	4.575927	1.808123
H	2.305145	1.592427	-2.346450
H	4.550142	-0.531808	0.621746

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	1.721495
Cl2	C19	1.722912
Cl3	C23	1.722419
O4	C15	1.338142
O4	C12	1.428375
O5	C13	1.207467
N6	C13	1.359860
N6	C9	1.461293
N6	C10	1.455908
N7	C13	1.414570
N7	C16	1.376259
N7	C17	1.370178
N8	C20	1.369489
N8	C17	1.294446
C9	H24	1.086896
C9	H25	1.090413
C9	C11	1.525868
C10	C12	1.514758
C10	H26	1.090177
C10	H27	1.093465
C11	H28	1.093643
C11	H29	1.093146
C11	C14	1.521687
C12	H30	1.090885
C12	H31	1.091858
C14	H34	1.091075
C14	H33	1.090625
C14	H32	1.089655
C15	C19	1.396379
C15	C18	1.396228
C16	C20	1.357678
C16	H35	1.075538
C17	H36	1.079118
C18	C21	1.383313
C19	C22	1.385133
C20	H37	1.077940
C21	H38	1.080330
C21	C23	1.383938
C22	C23	1.382936
C22	H39	1.080380

Total SCF energy

	Value	Units
Total Energy	-2276.63901667	Eh
Nuclear Repulsion	2460.40535737	Eh
Electronic Energy	-4737.04437404	Eh
One Electron Energy	-8019.48040190	Eh
Two Electron Energy	3282.43602786	Eh
Potential Energy	-4547.50975974	Eh
Kinetic Energy	2270.87074306	Eh
Virial Ratio	2.00254012
Dispersion correction	-0.023974741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.73925	43.96382	-0.77543
y	-3.41152	2.11559	-1.29594
z	7.86492	-8.12737	-0.26245
μ [Debye]			3.89618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63901667	Eh
Final Single Point Energy	-2276.66299142
Nuclear Repulsion	2460.40535737	Eh
Dispersion correction	-0.023974741	Eh

Report data

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