pyrifenox_E_CONF42_octanol

Title:	pyrifenox_E_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434385
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_CONF42_octanol
Cl	-0.061399	-0.589632	2.726305
Cl	-4.338743	-1.224418	-0.428522
O	3.632001	-1.493982	-0.069393
N	2.287709	-1.687378	-0.137574
N	-0.398240	3.424250	-0.153353
C	2.133781	0.712664	0.492403
C	1.601713	-0.657048	0.147199
C	0.132152	-0.836880	0.035676
C	1.350647	1.783378	-0.213401
C	-0.716849	-0.780981	1.135899
C	-0.444554	-1.030911	-1.215603
C	1.567947	2.064245	-1.556977
C	0.350948	2.500599	0.433665
C	-2.091294	-0.899305	1.009454
C	-1.813983	-1.153854	-1.374815
C	-2.625559	-1.080911	-0.255034
C	0.794104	3.027900	-2.181145
C	-0.178591	3.678044	-1.436828
C	4.309687	-2.663510	-0.489143
H	2.082878	0.859299	1.574034
H	3.187892	0.781598	0.225033
H	0.193012	-1.074033	-2.088636
H	2.335184	1.535375	-2.110618
H	0.150878	2.318850	1.485463
H	-2.729065	-0.858744	1.881523
H	-2.236741	-1.299516	-2.358998
H	0.938007	3.272213	-3.224800
H	-0.804365	4.434799	-1.896667
H	4.068809	-2.923990	-1.522417
H	4.086236	-3.515982	0.156651
H	5.372630	-2.438706	-0.421292

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	1.730786
Cl2	C16	1.727915
O3	N4	1.359843
O3	C19	1.415360
N4	C7	1.270144
N5	C13	1.326274
N5	C18	1.326637
C6	H20	1.092712
C6	H21	1.089674
C6	C9	1.502627
C6	C7	1.509428
C7	C8	1.484718
C8	C10	1.390834
C8	C11	1.391380
C9	C13	1.390143
C9	C12	1.389713
C10	C14	1.385312
C11	C15	1.384124
C11	H22	1.081913
C12	H23	1.083916
C12	C17	1.384576
C13	H24	1.085974
C14	H25	1.081157
C14	C16	1.384684
C15	H26	1.080999
C15	C16	1.384878
C17	H27	1.081486
C17	C18	1.386662
C18	H28	1.084308
C19	H31	1.088572
C19	H29	1.092487
C19	H30	1.092561

Solvation input


CPCM Dielectric	-0.01937133Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86226753	Eh
Nuclear Repulsion	1630.51846618	Eh
Electronic Energy	-3276.38073371	Eh
One Electron Energy	-5496.94738161	Eh
Two Electron Energy	2220.56664790	Eh
Potential Energy	-3287.31436512	Eh
Kinetic Energy	1641.45209759	Eh
Virial Ratio	2.00268675
Dispersion correction	-0.016203058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.64910	-20.24579	1.40332
y	3.64339	-3.98923	-0.34584
z	-10.93916	9.64962	-1.28953
μ [Debye]			4.92335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86226753	Eh
Final Single Point Energy	-1645.87847059
CPCM Dielectric	-0.01937133	Eh
Nuclear Repulsion	1630.51846618	Eh
Dispersion correction	-0.016203058	Eh

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