pyrifenox_E_CONF68_water

Title:	pyrifenox_E_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212945
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_E_CONF68_water
Cl	-0.728587	-1.986983	-2.211973
Cl	-4.443830	-2.035399	1.645053
O	3.169485	-0.369337	-0.012653
N	1.971629	-0.851456	0.410855
N	3.017936	3.742658	-0.523837
C	1.103613	0.610876	-1.379501
C	0.990577	-0.396770	-0.263681
C	-0.345548	-0.828118	0.200446
C	1.422793	1.972622	-0.819456
C	-1.227272	-1.525328	-0.621628
C	-0.765723	-0.529863	1.493879
C	0.480436	2.700205	-0.101807
C	2.675356	2.549276	-0.993476
C	-2.488749	-1.902119	-0.193661
C	-2.020463	-0.895206	1.951626
C	-2.872191	-1.574454	1.096848
C	0.826341	3.943923	0.400868
C	2.104981	4.420657	0.163462
C	4.216297	-0.856388	0.807307
H	1.871534	0.308572	-2.093409
H	0.162881	0.660498	-1.926748
H	-0.101074	0.011272	2.153502
H	-0.517090	2.307919	0.057018
H	3.436048	2.018575	-1.554850
H	-3.151790	-2.449429	-0.848998
H	-2.325273	-0.647817	2.958559
H	0.117396	4.537564	0.960939
H	2.404308	5.390705	0.542155
H	4.099622	-0.536558	1.844531
H	5.134660	-0.430590	0.408731
H	4.286439	-1.945409	0.772438

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	1.729453
Cl2	C16	1.727150
O3	C19	1.416110
O3	N4	1.358917
N4	C7	1.274442
N5	C18	1.328740
N5	C13	1.327435
C6	C7	1.507707
C6	C9	1.506612
C6	H20	1.091217
C6	H21	1.089458
C7	C8	1.478751
C8	C10	1.392604
C8	C11	1.392290
C9	C12	1.390120
C9	C13	1.389866
C10	C14	1.384360
C11	C15	1.384695
C11	H22	1.081521
C12	C17	1.385340
C12	H23	1.083592
C13	H24	1.084176
C14	C16	1.385570
C14	H25	1.081036
C15	C16	1.384725
C15	H26	1.080752
C17	C18	1.385120
C17	H27	1.081061
C18	H28	1.083512
C19	H31	1.091834
C19	H29	1.091667
C19	H30	1.087914

Solvation input


CPCM Dielectric	-0.02159203Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85662181	Eh
Nuclear Repulsion	1594.00968910	Eh
Electronic Energy	-3239.86631091	Eh
One Electron Energy	-5423.59595504	Eh
Two Electron Energy	2183.72964413	Eh
Potential Energy	-3287.30702813	Eh
Kinetic Energy	1641.45040632	Eh
Virial Ratio	2.00268434
Dispersion correction	-0.015269811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.42270	-22.10339	-0.68069
y	14.24965	-14.12292	0.12672
z	3.76370	-3.27342	0.49028
μ [Debye]			2.15645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85662181	Eh
Final Single Point Energy	-1645.87189162
CPCM Dielectric	-0.02159203	Eh
Nuclear Repulsion	1594.0096891	Eh
Dispersion correction	-0.015269811	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License