pyrifenox_E_CONF24_water

Title:	pyrifenox_E_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434360
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_CONF24_water
Cl	-0.329971	-1.706217	-2.311805
Cl	-4.310163	-0.908541	1.177793
O	3.608607	-1.373684	0.209736
N	2.281241	-1.524450	0.480734
N	1.303605	3.575064	0.958745
C	1.976367	0.449582	-1.008512
C	1.535702	-0.680851	-0.113402
C	0.089440	-0.788937	0.199197
C	1.319200	1.731479	-0.579770
C	-0.848100	-1.204365	-0.739723
C	-0.374319	-0.415710	1.456689
C	0.153841	2.205926	-1.167083
C	1.843167	2.460928	0.481088
C	-2.202939	-1.249232	-0.453835
C	-1.721164	-0.449651	1.773522
C	-2.623585	-0.864764	0.808128
C	-0.421929	3.367762	-0.679523
C	0.188217	4.012921	0.383510
C	4.369643	-2.275334	0.993661
H	3.059655	0.555354	-0.984504
H	1.709703	0.218929	-2.042089
H	0.334399	-0.078775	2.201340
H	-0.298621	1.677024	-1.997420
H	2.753811	2.122887	0.965744
H	-2.912063	-1.581992	-1.198882
H	-2.057877	-0.151110	2.756116
H	-1.328260	3.767294	-1.112729
H	-0.238935	4.923221	0.786879
H	5.411396	-2.094624	0.736540
H	4.125008	-3.315338	0.769039
H	4.234142	-2.097091	2.062249

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	1.729669
Cl2	C16	1.727169
O3	N4	1.363111
O3	C19	1.416576
N4	C7	1.272983
N5	C18	1.329174
N5	C13	1.326869
C6	C9	1.502980
C6	H20	1.088704
C6	H21	1.092059
C6	C7	1.507742
C7	C8	1.483602
C8	C10	1.390371
C8	C11	1.391279
C9	C13	1.389985
C9	C12	1.388560
C10	C14	1.385400
C11	C15	1.384026
C11	H22	1.081809
C12	C17	1.385312
C12	H23	1.083475
C13	H24	1.085558
C14	C16	1.384669
C14	H25	1.081056
C15	H26	1.080737
C15	C16	1.385160
C17	C18	1.385116
C17	H27	1.081078
C18	H28	1.083426
C19	H29	1.088125
C19	H31	1.091793
C19	H30	1.091746

Solvation input


CPCM Dielectric	-0.02130208Eh
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	-1645.85549857	Eh
Nuclear Repulsion	1627.90917655	Eh
Electronic Energy	-3273.76467512	Eh
One Electron Energy	-5491.48865720	Eh
Two Electron Energy	2217.72398208	Eh
Potential Energy	-3287.30953088	Eh
Kinetic Energy	1641.45403231	Eh
Virial Ratio	2.00268144
Dispersion correction	-0.016259971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24337	-20.21862	0.02475
y	7.38625	-7.44973	-0.06348
z	4.21942	-4.72377	-0.50435
μ [Debye]			1.29360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85549857	Eh
Final Single Point Energy	-1645.87175854
CPCM Dielectric	-0.02130208	Eh
Nuclear Repulsion	1627.90917655	Eh
Dispersion correction	-0.016259971	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License