pyrifenox_E_CONF55_water

Title:	pyrifenox_E_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434342
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_CONF55_water
Cl	-0.079236	-2.315959	-2.037033
Cl	-4.567529	-1.974007	0.868246
O	3.222030	-0.275625	0.652678
N	1.969130	-0.758424	0.867130
N	0.202797	3.889752	-0.066091
C	1.444406	0.520476	-1.186330
C	1.137434	-0.391854	-0.025347
C	-0.262004	-0.814018	0.201092
C	1.466980	1.950538	-0.711716
C	-0.928534	-1.660373	-0.680653
C	-0.964770	-0.346207	1.307429
C	2.649798	2.627350	-0.441130
C	0.275875	2.640285	-0.507294
C	-2.249394	-2.027150	-0.489154
C	-2.287131	-0.695382	1.526494
C	-2.916582	-1.530993	0.619368
C	2.588245	3.934814	0.013518
C	1.344979	4.518522	0.191013
C	4.099710	-0.705340	1.677532
H	2.397586	0.257650	-1.645651
H	0.678026	0.405773	-1.952432
H	-0.470593	0.315204	2.006160
H	3.605990	2.145281	-0.594914
H	-0.671205	2.156671	-0.725035
H	-2.742855	-2.691614	-1.184216
H	-2.814557	-0.315136	2.389719
H	3.488091	4.494640	0.227404
H	1.267227	5.538246	0.548638
H	3.785018	-0.343406	2.658211
H	5.072115	-0.279118	1.440008
H	4.188145	-1.793167	1.706991

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	1.729412
Cl2	C16	1.727376
O3	N4	1.359722
O3	C19	1.416087
N4	C7	1.273816
N5	C13	1.327090
N5	C18	1.328922
C6	C7	1.508131
C6	C9	1.506932
C6	H20	1.090232
C6	H21	1.089682
C7	C8	1.479163
C8	C10	1.392140
C8	C11	1.391657
C9	C12	1.389370
C9	C13	1.391499
C10	C14	1.384149
C11	C15	1.385118
C11	H22	1.081619
C12	C17	1.385625
C12	H23	1.081824
C13	H24	1.085474
C14	C16	1.385689
C14	H25	1.080799
C15	H26	1.080705
C15	C16	1.384678
C17	C18	1.384893
C17	H27	1.081145
C18	H28	1.083410
C19	H30	1.087959
C19	H31	1.091813
C19	H29	1.091677

Solvation input


CPCM Dielectric	-0.02083747Eh
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	-1645.85658127	Eh
Nuclear Repulsion	1597.88045566	Eh
Electronic Energy	-3243.73703694	Eh
One Electron Energy	-5431.57913142	Eh
Two Electron Energy	2187.84209448	Eh
Potential Energy	-3287.30673040	Eh
Kinetic Energy	1641.45014913	Eh
Virial Ratio	2.00268448
Dispersion correction	-0.015385232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98004	-21.45444	1.52561
y	15.23528	-15.14341	0.09187
z	6.06619	-5.93709	0.12911
μ [Debye]			3.89864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85658127	Eh
Final Single Point Energy	-1645.87196651
CPCM Dielectric	-0.02083747	Eh
Nuclear Repulsion	1597.88045566	Eh
Dispersion correction	-0.015385232	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License