pyrifenox_E_CONF53_octanol

Title:	pyrifenox_E_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434377
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_CONF53_octanol
Cl	-0.076283	-1.918943	-2.240250
Cl	-4.390859	-1.125403	0.827766
O	3.592128	-1.118791	0.629849
N	2.257554	-1.342476	0.769184
N	-0.398485	3.385471	-0.826588
C	1.980927	0.470589	-0.915818
C	1.527552	-0.612993	0.029475
C	0.066165	-0.791308	0.218224
C	1.361250	1.783399	-0.522844
C	-0.759324	-1.327954	-0.764184
C	-0.528802	-0.371796	1.404187
C	1.877983	2.545766	0.517709
C	0.217400	2.258244	-1.154776
C	-2.129719	-1.437664	-0.591244
C	-1.894019	-0.470816	1.608311
C	-2.682798	-0.999889	0.600307
C	1.245123	3.726795	0.868634
C	0.108866	4.102022	0.168275
C	4.316505	-1.966529	1.501301
H	3.066506	0.550378	-0.922302
H	1.681113	0.209950	-1.933021
H	0.090662	0.051386	2.183707
H	2.766592	2.220585	1.046081
H	-0.217939	1.695823	-1.975547
H	-2.749813	-1.862387	-1.368375
H	-2.331848	-0.134595	2.537707
H	1.622730	4.347675	1.669575
H	-0.410684	5.019670	0.420321
H	5.368372	-1.732159	1.347073
H	4.152262	-3.021943	1.271379
H	4.063435	-1.784376	2.548341

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	1.730487
Cl2	C16	1.727705
O3	N4	1.360344
O3	C19	1.415207
N4	C7	1.269731
N5	C13	1.325769
N5	C18	1.326877
C6	H21	1.092027
C6	H20	1.088527
C6	C9	1.503961
C6	C7	1.507739
C7	C8	1.484276
C8	C10	1.390880
C8	C11	1.391576
C9	C13	1.390399
C9	C12	1.389592
C10	C14	1.385614
C11	C15	1.383940
C11	H22	1.081883
C12	H23	1.083765
C12	C17	1.385096
C13	H24	1.086049
C14	C16	1.384679
C14	H25	1.081128
C15	H26	1.080979
C15	C16	1.384977
C17	H27	1.081474
C17	C18	1.386498
C18	H28	1.084222
C19	H30	1.092583
C19	H29	1.088641
C19	H31	1.092482

Solvation input


CPCM Dielectric	-0.01887757Eh
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	-1645.86245532	Eh
Nuclear Repulsion	1621.05225017	Eh
Electronic Energy	-3266.91470549	Eh
One Electron Energy	-5477.95870596	Eh
Two Electron Energy	2211.04400048	Eh
Potential Energy	-3287.31462093	Eh
Kinetic Energy	1641.45216561	Eh
Virial Ratio	2.00268682
Dispersion correction	-0.015952377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.13501	-20.64020	1.49480
y	9.54882	-9.35709	0.19174
z	8.25776	-7.22785	1.02991
μ [Debye]			4.63969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86245532	Eh
Final Single Point Energy	-1645.87840769
CPCM Dielectric	-0.01887757	Eh
Nuclear Repulsion	1621.05225017	Eh
Dispersion correction	-0.015952377	Eh

Report data

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