pyrifenox_E_CONF5_gas

Title:	pyrifenox_E_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213095
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_E_CONF5_gas
Cl	0.059179	0.214615	2.422457
Cl	-4.353053	-1.382488	-0.136970
O	3.598482	-1.739042	-0.241069
N	2.251795	-1.904520	-0.186413
N	0.367871	3.804340	0.160132
C	2.254590	0.551121	0.057900
C	1.614058	-0.815476	-0.028655
C	0.140487	-0.968473	-0.012993
C	1.354428	1.678247	-0.359264
C	-0.659347	-0.493133	1.021925
C	-0.495761	-1.613794	-1.070020
C	0.733452	1.698643	-1.602643
C	1.131046	2.769519	0.473447
C	-2.039084	-0.612508	0.993029
C	-1.870517	-1.752765	-1.121612
C	-2.635534	-1.237102	-0.088399
C	-0.073120	2.770228	-1.941609
C	-0.226044	3.797973	-1.022573
C	4.224981	-2.988704	-0.429278
H	2.617723	0.716901	1.075437
H	3.148396	0.548009	-0.571063
H	0.110304	-2.009274	-1.874002
H	0.877196	0.882271	-2.300859
H	1.600073	2.802449	1.452199
H	-2.636412	-0.232895	1.809426
H	-2.342077	-2.251304	-1.956444
H	-0.574868	2.811857	-2.898609
H	-0.851751	4.653230	-1.252603
H	3.930919	-3.452762	-1.373642
H	4.002267	-3.678611	0.387159
H	5.295118	-2.791551	-0.447845

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	1.725884
Cl2	C16	1.724346
O3	C19	1.410524
O3	N4	1.357916
N4	C7	1.271854
N5	C18	1.323468
N5	C13	1.323426
C6	C7	1.511741
C6	C9	1.501576
C6	H20	1.093037
C6	H21	1.092929
C7	C8	1.481575
C8	C11	1.392321
C8	C10	1.391667
C9	C13	1.390749
C9	C12	1.389971
C10	C14	1.385193
C11	C15	1.382725
C11	H22	1.081715
C12	C17	1.383384
C12	H23	1.083804
C13	H24	1.085830
C14	C16	1.383964
C14	H25	1.080468
C15	C16	1.385167
C15	H26	1.080673
C17	C18	1.387182
C17	H27	1.081357
C18	H28	1.084384
C19	H29	1.092541
C19	H30	1.091853
C19	H31	1.088305

Total SCF energy

	Value	Units
Total Energy	-1645.84485733	Eh
Nuclear Repulsion	1636.94933807	Eh
Electronic Energy	-3282.79419540	Eh
One Electron Energy	-5509.30402358	Eh
Two Electron Energy	2226.50982817	Eh
Potential Energy	-3287.32542978	Eh
Kinetic Energy	1641.48057245	Eh
Virial Ratio	2.00265875
Dispersion correction	-0.016107102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.10404	-19.48904	0.61500
y	0.00060	-0.75331	-0.75271
z	-10.73928	9.81719	-0.92209
μ [Debye]			3.40548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84485733	Eh
Final Single Point Energy	-1645.86096443
Nuclear Repulsion	1636.94933807	Eh
Dispersion correction	-0.016107102	Eh

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