pyrifenox_E_CONF48_water

Title:	pyrifenox_E_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212966
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_CONF48_water
Cl	-0.061063	-2.353677	-2.008884
Cl	-4.563808	-1.802216	0.840655
O	3.282434	-0.360035	0.684066
N	2.015163	-0.813508	0.884638
N	0.063878	3.805440	-0.225713
C	1.529727	0.474962	-1.176028
C	1.200441	-0.430966	-0.016517
C	-0.213011	-0.808625	0.202914
C	1.453897	1.907962	-0.717571
C	-0.899514	-1.645662	-0.672418
C	-0.910565	-0.297224	1.293395
C	2.577418	2.624333	-0.323707
C	0.225327	2.557718	-0.647560
C	-2.234892	-1.961467	-0.489604
C	-2.246582	-0.595410	1.503453
C	-2.895801	-1.423079	0.602845
C	2.423942	3.930922	0.111469
C	1.150263	4.473450	0.148264
C	4.139854	-0.824898	1.710795
H	2.517784	0.253545	-1.578654
H	0.811913	0.314238	-1.980153
H	-0.399699	0.357583	1.986414
H	3.559661	2.172784	-0.366133
H	-0.675891	2.041222	-0.962783
H	-2.745133	-2.618706	-1.179449
H	-2.769576	-0.182467	2.354277
H	3.276750	4.521386	0.416604
H	1.000150	5.491949	0.485734
H	3.823602	-0.470354	2.693699
H	5.124236	-0.417670	1.489521
H	4.203381	-1.914678	1.724947

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	1.729285
Cl2	C16	1.727005
O3	C19	1.416135
O3	N4	1.360824
N4	C7	1.273652
N5	C18	1.329033
N5	C13	1.326963
C6	C7	1.507846
C6	C9	1.506460
C6	H21	1.089819
C6	H20	1.089674
C7	C8	1.479399
C8	C10	1.392165
C8	C11	1.391855
C9	C13	1.391571
C9	C12	1.389466
C10	C14	1.384337
C11	C15	1.384912
C11	H22	1.081680
C12	C17	1.385680
C12	H23	1.081895
C13	H24	1.085508
C14	C16	1.385679
C14	H25	1.080831
C15	C16	1.384780
C15	H26	1.080716
C17	C18	1.384900
C17	H27	1.081220
C18	H28	1.083402
C19	H31	1.091722
C19	H29	1.091704
C19	H30	1.088028

Solvation input


CPCM Dielectric	-0.02072965Eh
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	-1645.85663651	Eh
Nuclear Repulsion	1601.16283801	Eh
Electronic Energy	-3247.01947452	Eh
One Electron Energy	-5438.14846753	Eh
Two Electron Energy	2191.12899301	Eh
Potential Energy	-3287.30578406	Eh
Kinetic Energy	1641.44914755	Eh
Virial Ratio	2.00268512
Dispersion correction	-0.015474528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.92192	-21.36283	1.55909
y	14.71360	-14.58002	0.13358
z	6.28577	-6.03272	0.25305
μ [Debye]			4.02908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85663651	Eh
Final Single Point Energy	-1645.87211104
CPCM Dielectric	-0.02072965	Eh
Nuclear Repulsion	1601.16283801	Eh
Dispersion correction	-0.015474528	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License