pyrifenox_Z_CONF42_octanol

Title:	pyrifenox_Z_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212862
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_Z_CONF42_octanol
Cl	-0.629935	-0.642459	-2.387026
Cl	-5.353026	-0.803093	0.138867
O	0.873835	-2.040054	0.126812
N	1.424135	-0.800654	0.240340
N	4.467892	1.917874	1.869210
C	1.020487	1.549200	0.428606
C	0.560486	0.125012	0.300529
C	-0.902288	-0.108835	0.247448
C	2.508840	1.697661	0.502426
C	-1.544254	-0.472464	-0.931880
C	-1.674804	0.044699	1.392860
C	3.302968	1.684670	-0.637158
C	3.152587	1.818876	1.727288
C	-2.911828	-0.684965	-0.980187
C	-3.043133	-0.168132	1.376099
C	-3.646713	-0.533270	0.184535
C	4.677083	1.790285	-0.503927
C	5.211845	1.899288	0.771034
C	1.891098	-3.003584	-0.058041
H	0.618236	2.112616	-0.419381
H	0.550728	1.987092	1.315081
H	-1.198088	0.326200	2.323061
H	2.852728	1.594294	-1.618511
H	2.567524	1.836804	2.642141
H	-3.392400	-0.965797	-1.906993
H	-3.623219	-0.053313	2.280906
H	5.326296	1.785451	-1.368855
H	6.284458	1.978421	0.909157
H	1.386285	-3.964916	-0.131803
H	2.584749	-3.032646	0.785499
H	2.454632	-2.830590	-0.978099

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	1.726942
Cl2	C16	1.728119
O3	C19	1.413289
O3	N4	1.360820
N4	C7	1.267426
N5	C13	1.326638
N5	C18	1.326575
C6	C7	1.502104
C6	C9	1.497560
C6	H20	1.094681
C6	H21	1.094651
C7	C8	1.482299
C8	C10	1.391101
C8	C11	1.390080
C9	C12	1.389050
C9	C13	1.389025
C10	C14	1.384828
C11	C15	1.384883
C11	H22	1.082486
C12	C17	1.384593
C12	H23	1.083484
C13	H24	1.086083
C14	C16	1.385512
C14	H25	1.081104
C15	C16	1.384724
C15	H26	1.080907
C17	C18	1.386859
C17	H27	1.081481
C18	H28	1.084361
C19	H31	1.092705
C19	H30	1.092500
C19	H29	1.088318

Solvation input


CPCM Dielectric	-0.02101206Eh
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	-1645.86317231	Eh
Nuclear Repulsion	1587.51482874	Eh
Electronic Energy	-3233.37800105	Eh
One Electron Energy	-5410.96900834	Eh
Two Electron Energy	2177.59100728	Eh
Potential Energy	-3287.32935051	Eh
Kinetic Energy	1641.46617820	Eh
Virial Ratio	2.00267870
Dispersion correction	-0.014585979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.34884	-23.82917	-0.48033
y	2.63431	-2.50391	0.13040
z	6.57925	-7.06730	-0.48805
μ [Debye]			1.77182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86317231	Eh
Final Single Point Energy	-1645.87775829
CPCM Dielectric	-0.02101206	Eh
Nuclear Repulsion	1587.51482874	Eh
Dispersion correction	-0.014585979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License