pyrifenox_Z_CONF25_gas

Title:	pyrifenox_Z_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212918
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF25_gas
Cl	-1.040700	-2.239004	1.792770
Cl	-4.338975	1.210213	-0.646989
O	0.845399	-2.479038	-1.230403
N	1.691065	-1.913389	-0.332388
N	2.154307	3.550498	0.946549
C	2.032569	-0.202355	1.277530
C	1.185202	-0.914591	0.263104
C	-0.183249	-0.399502	0.018633
C	2.420657	1.171048	0.800570
C	-1.278418	-0.939222	0.682300
C	-0.405742	0.655903	-0.857820
C	3.329284	1.335823	-0.238513
C	1.866302	2.321645	1.348997
C	-2.560627	-0.454363	0.487539
C	-1.677312	1.160684	-1.070463
C	-2.746534	0.596686	-0.394879
C	3.641210	2.613691	-0.666642
C	3.025019	3.688671	-0.040199
C	1.436389	-3.630326	-1.788080
H	1.478332	-0.128004	2.217208
H	2.923013	-0.802808	1.470868
H	0.432387	1.091589	-1.384906
H	3.780949	0.468316	-0.705855
H	1.146327	2.240053	2.158203
H	-3.397875	-0.890133	1.013404
H	-1.834186	1.982692	-1.754101
H	4.347796	2.779168	-1.468385
H	3.245113	4.704345	-0.349704
H	2.362161	-3.397390	-2.319763
H	0.711299	-4.027938	-2.495393
H	1.645917	-4.388460	-1.030009

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	C10	1.726003
Cl2	C16	1.725063
O3	C19	1.409162
O3	N4	1.357034
N4	C7	1.268111
N5	C13	1.324761
N5	C18	1.323217
C6	C9	1.504772
C6	C7	1.501456
C6	H20	1.093481
C6	H21	1.091244
C7	C8	1.482478
C8	C11	1.389803
C8	C10	1.389657
C9	C12	1.390125
C9	C13	1.389948
C10	C14	1.384587
C11	C15	1.384526
C11	H22	1.081713
C12	C17	1.383307
C12	H23	1.083964
C13	H24	1.086202
C14	C16	1.384892
C14	H25	1.080469
C15	C16	1.384826
C15	H26	1.080587
C17	C18	1.388418
C17	H27	1.081406
C18	H28	1.084356
C19	H29	1.092703
C19	H31	1.092401
C19	H30	1.088183

Total SCF energy

	Value	Units
Total Energy	-1645.84630046	Eh
Nuclear Repulsion	1616.47395836	Eh
Electronic Energy	-3262.32025882	Eh
One Electron Energy	-5468.31722256	Eh
Two Electron Energy	2205.99696374	Eh
Potential Energy	-3287.34004029	Eh
Kinetic Energy	1641.49373983	Eh
Virial Ratio	2.00265159
Dispersion correction	-0.015716216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.62417	-21.91157	0.71260
y	0.11748	-0.59978	-0.48230
z	-6.57555	5.92535	-0.65020
μ [Debye]			2.74134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84630046	Eh
Final Single Point Energy	-1645.86201668
Nuclear Repulsion	1616.47395836	Eh
Dispersion correction	-0.015716216	Eh

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