pyrifenox_E_CONF30_octanol

Title:	pyrifenox_E_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434388
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_CONF30_octanol
Cl	-0.455958	-2.209856	-2.081335
Cl	-4.400921	-1.097982	1.367121
O	3.504472	-0.887567	0.224500
N	2.214295	-1.165262	0.548030
N	2.094998	3.735238	0.289151
C	1.637482	0.366725	-1.324307
C	1.359382	-0.600929	-0.202387
C	-0.056156	-0.797339	0.191952
C	1.333967	1.759707	-0.839456
C	-0.979294	-1.455592	-0.614577
C	-0.514401	-0.254377	1.388811
C	0.058728	2.303950	-0.933486
C	2.311237	2.527501	-0.213723
C	-2.316438	-1.557497	-0.266700
C	-1.842861	-0.344107	1.766900
C	-2.733808	-0.989423	0.925683
C	-0.180039	3.563255	-0.408767
C	0.869642	4.237375	0.194573
C	4.379626	-1.609391	1.070625
H	2.669332	0.291687	-1.663076
H	1.003094	0.129676	-2.179507
H	0.182747	0.263152	2.034150
H	-0.740719	1.752912	-1.414294
H	3.320923	2.139541	-0.118924
H	-3.014228	-2.075433	-0.909750
H	-2.173602	0.092541	2.698698
H	-1.160839	4.015316	-0.464499
H	0.713265	5.223073	0.618078
H	4.254869	-2.688616	0.956741
H	4.241463	-1.341346	2.120581
H	5.388756	-1.336971	0.766620

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	1.730368
Cl2	C16	1.727981
O3	N4	1.358802
O3	C19	1.415222
N4	C7	1.269832
N5	C13	1.325998
N5	C18	1.327623
C6	H21	1.090875
C6	H20	1.088627
C6	C9	1.505855
C6	C7	1.507448
C7	C8	1.482507
C8	C10	1.391391
C8	C11	1.391858
C9	C13	1.391440
C9	C12	1.389704
C10	C14	1.385409
C11	C15	1.384127
C11	H22	1.081811
C12	C17	1.384987
C12	H23	1.083483
C13	H24	1.085802
C14	C16	1.385165
C14	H25	1.081056
C15	H26	1.080879
C15	C16	1.384870
C17	H27	1.081404
C17	C18	1.385744
C18	H28	1.084164
C19	H31	1.088566
C19	H29	1.092365
C19	H30	1.092403

Solvation input


CPCM Dielectric	-0.01809944Eh
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	-1645.86244887	Eh
Nuclear Repulsion	1614.37300806	Eh
Electronic Energy	-3260.23545692	Eh
One Electron Energy	-5464.25521815	Eh
Two Electron Energy	2204.01976123	Eh
Potential Energy	-3287.31847785	Eh
Kinetic Energy	1641.45602898	Eh
Virial Ratio	2.00268446
Dispersion correction	-0.015875224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.40077	-20.78317	-0.38239
y	10.59641	-10.65864	-0.06224
z	3.22260	-3.45982	-0.23722
μ [Debye]			1.15469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86244887	Eh
Final Single Point Energy	-1645.87832409
CPCM Dielectric	-0.01809944	Eh
Nuclear Repulsion	1614.37300806	Eh
Dispersion correction	-0.015875224	Eh

Report data

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