pyrifenox_Z_CONF11_octanol

Title:	pyrifenox_Z_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212891
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_CONF11_octanol
Cl	-0.679598	-1.156416	-2.719369
Cl	-4.307711	1.108667	0.511719
O	0.592376	-3.067979	0.634337
N	1.571202	-2.312498	0.064274
N	1.734224	3.225578	0.485884
C	2.169124	-0.235122	-0.928795
C	1.167703	-1.169662	-0.310379
C	-0.210037	-0.660495	-0.106751
C	2.366033	0.975842	-0.057800
C	-1.120048	-0.571819	-1.152119
C	-0.605523	-0.199924	1.145346
C	3.237682	0.957803	1.024061
C	1.639221	2.141811	-0.272463
C	-2.384197	-0.031112	-0.978610
C	-1.861167	0.344072	1.349729
C	-2.738225	0.424992	0.279588
C	3.349771	2.085171	1.820880
C	2.574967	3.192768	1.512011
C	1.125605	-4.304974	1.066392
H	3.111469	-0.765714	-1.069654
H	1.820802	0.073498	-1.917596
H	0.085724	-0.256763	1.975933
H	3.823834	0.072122	1.239649
H	0.945582	2.199799	-1.106307
H	-3.075731	0.029730	-1.807278
H	-2.147165	0.700719	2.329357
H	4.023976	2.108491	2.666190
H	2.638204	4.090659	2.116490
H	1.514210	-4.895604	0.233265
H	0.300315	-4.846520	1.525848
H	1.915589	-4.171037	1.809175

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	1.729746
Cl2	C16	1.727594
O3	C19	1.414624
O3	N4	1.361552
N4	C7	1.268562
N5	C18	1.326975
N5	C13	1.326147
C6	C9	1.504606
C6	C7	1.502880
C6	H21	1.092841
C6	H20	1.090588
C7	C8	1.482863
C8	C11	1.391503
C8	C10	1.388804
C9	C13	1.390618
C9	C12	1.389432
C10	C14	1.385836
C11	C15	1.383599
C11	H22	1.082094
C12	C17	1.385079
C12	H23	1.083736
C13	H24	1.086183
C14	C16	1.384351
C14	H25	1.081023
C15	C16	1.385994
C15	H26	1.081047
C17	C18	1.386540
C17	H27	1.081501
C18	H28	1.084252
C19	H29	1.092684
C19	H31	1.092584
C19	H30	1.088795

Solvation input


CPCM Dielectric	-0.01918227Eh
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	-1645.86360833	Eh
Nuclear Repulsion	1625.02733617	Eh
Electronic Energy	-3270.89094450	Eh
One Electron Energy	-5485.94072540	Eh
Two Electron Energy	2215.04978090	Eh
Potential Energy	-3287.32325071	Eh
Kinetic Energy	1641.45964238	Eh
Virial Ratio	2.00268296
Dispersion correction	-0.015987863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.79200	-19.79534	0.99666
y	-5.04600	4.17935	-0.86664
z	10.46504	-9.56828	0.89675
μ [Debye]			4.05778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86360833	Eh
Final Single Point Energy	-1645.87959619
CPCM Dielectric	-0.01918227	Eh
Nuclear Repulsion	1625.02733617	Eh
Dispersion correction	-0.015987863	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License