pyrifenox_E_CONF57_water

Title:	pyrifenox_E_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212956
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_CONF57_water
Cl	-0.027673	-1.133580	2.876421
Cl	-4.614051	-1.929082	0.228131
O	3.209500	-0.667377	-0.623436
N	1.940983	-1.146017	-0.524813
N	2.564679	3.413840	-1.851416
C	1.566418	0.917401	0.790848
C	1.175177	-0.397811	0.166132
C	-0.244127	-0.812709	0.199927
C	1.467088	2.000515	-0.251338
C	-0.904532	-1.123305	1.385661
C	-0.974666	-0.879420	-0.983650
C	0.238282	2.539157	-0.616905
C	2.595302	2.482167	-0.905733
C	-2.245611	-1.466503	1.410837
C	-2.315376	-1.224863	-0.991482
C	-2.939085	-1.507533	0.212047
C	0.191686	3.507295	-1.605994
C	1.380014	3.907642	-2.194689
C	4.006923	-1.545101	-1.398103
H	0.895298	1.149144	1.616952
H	2.575134	0.870781	1.201188
H	-0.485927	-0.642538	-1.918896
H	-0.672454	2.214801	-0.128079
H	3.574809	2.101336	-0.640458
H	-2.734367	-1.707086	2.344437
H	-2.861267	-1.264682	-1.923301
H	-0.746080	3.949249	-1.912524
H	1.375800	4.662941	-2.971428
H	4.072828	-2.537969	-0.948730
H	5.001039	-1.104179	-1.426385
H	3.631504	-1.636950	-2.419110

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	1.729553
Cl2	C16	1.727273
O3	C19	1.416472
O3	N4	1.359396
N4	C7	1.274235
N5	C18	1.328574
N5	C13	1.327881
C6	C7	1.507688
C6	C9	1.506371
C6	H21	1.089982
C6	H20	1.089291
C7	C8	1.479090
C8	C11	1.392477
C8	C10	1.392325
C9	C12	1.390589
C9	C13	1.390355
C10	C14	1.384526
C11	C15	1.384520
C11	H22	1.081510
C12	C17	1.384832
C12	H23	1.083327
C13	H24	1.083899
C14	C16	1.385528
C14	H25	1.080912
C15	C16	1.384701
C15	H26	1.080680
C17	C18	1.385266
C17	H27	1.081059
C18	H28	1.083429
C19	H29	1.091818
C19	H31	1.091710
C19	H30	1.087878

Solvation input


CPCM Dielectric	-0.02116445Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85660562	Eh
Nuclear Repulsion	1600.56050040	Eh
Electronic Energy	-3246.41710602	Eh
One Electron Energy	-5436.68880279	Eh
Two Electron Energy	2190.27169678	Eh
Potential Energy	-3287.30666253	Eh
Kinetic Energy	1641.45005691	Eh
Virial Ratio	2.00268455
Dispersion correction	-0.015451924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.09696	-19.77622	-0.67925
y	9.92659	-9.89669	0.02990
z	-12.75621	12.72665	-0.02957
μ [Debye]			1.72983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85660562	Eh
Final Single Point Energy	-1645.87205754
CPCM Dielectric	-0.02116445	Eh
Nuclear Repulsion	1600.5605004	Eh
Dispersion correction	-0.015451924	Eh

Report data

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