pyrifenox_E_CONF8_water

Title:	pyrifenox_E_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434332
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF8_water
Cl	0.314701	-0.469190	-2.148658
Cl	-4.449464	-1.319005	0.126053
O	3.571324	-1.360247	0.411078
N	2.243918	-1.606332	0.220015
N	-0.558367	3.312743	0.590261
C	1.880666	0.562078	1.401847
C	1.481874	-0.704508	0.691392
C	0.024803	-0.911369	0.511126
C	1.252734	1.741867	0.712371
C	-0.604271	-0.803643	-0.725617
C	-0.772625	-1.140780	1.628501
C	1.784907	2.257571	-0.462511
C	0.079562	2.314566	1.188162
C	-1.978696	-0.930004	-0.856101
C	-2.146082	-1.275571	1.527924
C	-2.734698	-1.166479	0.278864
C	1.134133	3.303590	-1.094466
C	-0.035159	3.790253	-0.533678
C	4.347981	-2.368165	-0.209708
H	1.527693	0.506179	2.435606
H	2.962470	0.672014	1.441223
H	-0.309501	-1.218107	2.603695
H	2.696550	1.846337	-0.878520
H	-0.365119	1.943716	2.105970
H	-2.448317	-0.837832	-1.825186
H	-2.742412	-1.457953	2.410437
H	1.518709	3.732251	-2.009325
H	-0.571345	4.602078	-1.010676
H	4.176991	-2.406249	-1.287333
H	4.155483	-3.353653	0.218599
H	5.387044	-2.102490	-0.027735

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	1.726677
Cl2	C16	1.728305
O3	N4	1.363477
O3	C19	1.415793
N4	C7	1.271296
N5	C18	1.328534
N5	C13	1.326950
C6	H20	1.093788
C6	H21	1.088088
C6	C9	1.503854
C6	C7	1.505995
C7	C8	1.482681
C8	C10	1.391716
C8	C11	1.391779
C9	C12	1.389067
C9	C13	1.389494
C10	C14	1.386376
C11	C15	1.383715
C11	H22	1.082343
C12	H23	1.083176
C12	C17	1.384568
C13	H24	1.085192
C14	C16	1.384054
C14	H25	1.080817
C15	H26	1.080603
C15	C16	1.385107
C17	H27	1.081025
C17	C18	1.385124
C18	H28	1.083551
C19	H30	1.091645
C19	H31	1.087819
C19	H29	1.091771

Solvation input


CPCM Dielectric	-0.02378550Eh
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	-1645.85477537	Eh
Nuclear Repulsion	1646.42560099	Eh
Electronic Energy	-3292.28037637	Eh
One Electron Energy	-5529.03645823	Eh
Two Electron Energy	2236.75608186	Eh
Potential Energy	-3287.31614802	Eh
Kinetic Energy	1641.46137265	Eh
Virial Ratio	2.00267652
Dispersion correction	-0.016730322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.76031	-19.28066	1.47965
y	4.29077	-4.55592	-0.26516
z	6.66798	-6.26131	0.40667
μ [Debye]			3.95823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85477537	Eh
Final Single Point Energy	-1645.8715057
CPCM Dielectric	-0.0237855	Eh
Nuclear Repulsion	1646.42560099	Eh
Dispersion correction	-0.016730322	Eh

Report data

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