pyrifenox_E_CONF65_gas

Title:	pyrifenox_E_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213078
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_CONF65_gas
Cl	-0.253814	-2.145593	-2.145069
Cl	-4.519049	-1.924753	1.082634
O	3.255014	-0.291305	0.500251
N	2.005594	-0.761186	0.751439
N	0.215917	3.917114	0.029492
C	1.409597	0.582893	-1.237895
C	1.143958	-0.365396	-0.093464
C	-0.248063	-0.780440	0.189468
C	1.449588	1.999351	-0.723403
C	-0.988695	-1.559077	-0.695084
C	-0.865921	-0.381114	1.370804
C	2.641312	2.667659	-0.475815
C	0.268022	2.685865	-0.452375
C	-2.300017	-1.917675	-0.432186
C	-2.174915	-0.724841	1.659191
C	-2.884676	-1.489413	0.748167
C	2.599780	3.960671	0.018725
C	1.363010	4.538315	0.260809
C	4.151974	-0.780788	1.472548
H	2.346894	0.330693	-1.735224
H	0.618829	0.487219	-1.981901
H	-0.304173	0.221072	2.071721
H	3.588160	2.182599	-0.673058
H	-0.689462	2.208637	-0.643797
H	-2.851053	-2.529836	-1.131574
H	-2.638333	-0.399226	2.579514
H	3.509217	4.512133	0.215697
H	1.294177	5.546022	0.655645
H	3.884696	-0.441982	2.475864
H	5.130556	-0.382255	1.211541
H	4.197570	-1.871833	1.468116

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	1.728151
Cl2	C16	1.724113
O3	C19	1.410494
O3	N4	1.358283
N4	C7	1.270011
N5	C18	1.324847
N5	C13	1.323210
C6	C7	1.509814
C6	C9	1.507533
C6	H20	1.090627
C6	H21	1.089960
C7	C8	1.479877
C8	C10	1.391849
C8	C11	1.391677
C9	C13	1.393146
C9	C12	1.388575
C10	C14	1.384656
C11	C15	1.383756
C11	H22	1.081422
C12	C17	1.384982
C12	H23	1.081993
C13	H24	1.086814
C14	C16	1.385088
C14	H25	1.080521
C15	C16	1.385026
C15	H26	1.080637
C17	C18	1.386318
C17	H27	1.081658
C18	H28	1.084485
C19	H29	1.092186
C19	H31	1.092006
C19	H30	1.088382

Total SCF energy

	Value	Units
Total Energy	-1645.84630170	Eh
Nuclear Repulsion	1598.37352166	Eh
Electronic Energy	-3244.21982336	Eh
One Electron Energy	-5432.08543811	Eh
Two Electron Energy	2187.86561476	Eh
Potential Energy	-3287.32160388	Eh
Kinetic Energy	1641.47530218	Eh
Virial Ratio	2.00266285
Dispersion correction	-0.015331353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.46298	-22.30855	1.15443
y	14.54025	-14.57531	-0.03507
z	5.52106	-5.37949	0.14157
μ [Debye]			2.95765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8463017	Eh
Final Single Point Energy	-1645.86163305
Nuclear Repulsion	1598.37352166	Eh
Dispersion correction	-0.015331353	Eh

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