pyrifenox_E_CONF61_water

Title:	pyrifenox_E_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212951
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_CONF61_water
Cl	-0.680766	-2.063712	-2.184067
Cl	-4.454395	-1.807793	1.605145
O	3.242675	-0.445863	0.068197
N	2.019864	-0.891158	0.461937
N	2.874234	3.740638	-0.354885
C	1.230891	0.516843	-1.410753
C	1.070263	-0.450424	-0.264574
C	-0.287623	-0.821893	0.187525
C	1.409329	1.909171	-0.863965
C	-1.183026	-1.515491	-0.622663
C	-0.716014	-0.460610	1.462514
C	0.336648	2.619412	-0.335885
C	2.654256	2.527214	-0.846758
C	-2.466101	-1.822577	-0.202688
C	-1.990091	-0.760313	1.913159
C	-2.856263	-1.433555	1.068360
C	0.553548	3.883578	0.186047
C	1.839560	4.397845	0.157062
C	4.249746	-0.959579	0.921719
H	2.080964	0.240209	-2.035452
H	0.346171	0.491146	-2.045091
H	-0.040080	0.078963	2.111723
H	-0.660120	2.194603	-0.339028
H	3.514928	2.015660	-1.262037
H	-3.140677	-2.366459	-0.848886
H	-2.300197	-0.463676	2.905015
H	-0.258030	4.463451	0.602861
H	2.041915	5.384425	0.556388
H	5.192908	-0.568660	0.546403
H	4.284634	-2.050466	0.898167
H	4.114572	-0.626962	1.952753

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	1.729391
Cl2	C16	1.726910
O3	C19	1.416544
O3	N4	1.359627
N4	C7	1.274287
N5	C18	1.328368
N5	C13	1.327677
C6	C7	1.508354
C6	C9	1.506451
C6	H20	1.090596
C6	H21	1.088933
C7	C8	1.478593
C8	C11	1.392710
C8	C10	1.392562
C9	C12	1.390667
C9	C13	1.390006
C10	C14	1.384544
C11	C15	1.384260
C11	H22	1.081433
C12	C17	1.384765
C12	H23	1.083522
C13	H24	1.083928
C14	C16	1.385326
C14	H25	1.080940
C15	C16	1.384628
C15	H26	1.080712
C17	C18	1.385329
C17	H27	1.081039
C18	H28	1.083397
C19	H31	1.091759
C19	H30	1.091699
C19	H29	1.087766

Solvation input


CPCM Dielectric	-0.02118662Eh
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	-1645.85657239	Eh
Nuclear Repulsion	1598.08711550	Eh
Electronic Energy	-3243.94368789	Eh
One Electron Energy	-5431.74713094	Eh
Two Electron Energy	2187.80344305	Eh
Potential Energy	-3287.30894952	Eh
Kinetic Energy	1641.45237714	Eh
Virial Ratio	2.00268311
Dispersion correction	-0.015362731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21023	-21.87801	-0.66778
y	13.56994	-13.49412	0.07583
z	3.59437	-3.29175	0.30262
μ [Debye]			1.87345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85657239	Eh
Final Single Point Energy	-1645.87193512
CPCM Dielectric	-0.02118662	Eh
Nuclear Repulsion	1598.0871155	Eh
Dispersion correction	-0.015362731	Eh

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