pyrifenox_E_CONF53_water

Title:	pyrifenox_E_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434343
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_CONF53_water
Cl	-0.063865	-1.928901	-2.227418
Cl	-4.390579	-1.086895	0.809720
O	3.599697	-1.143119	0.609214
N	2.262730	-1.362553	0.763552
N	-0.421508	3.356799	-0.814264
C	1.987623	0.466615	-0.907310
C	1.531610	-0.618674	0.034144
C	0.069877	-0.785590	0.222865
C	1.358390	1.774156	-0.515058
C	-0.753056	-1.326720	-0.759441
C	-0.528825	-0.344181	1.399140
C	1.871275	2.540885	0.523833
C	0.207186	2.235014	-1.142268
C	-2.124883	-1.426381	-0.593827
C	-1.896143	-0.432546	1.595476
C	-2.681431	-0.971326	0.589654
C	1.227985	3.715860	0.875579
C	0.086044	4.078509	0.179251
C	4.333219	-1.975772	1.489373
H	3.072294	0.553129	-0.906174
H	1.694964	0.205919	-1.926309
H	0.088894	0.089167	2.174557
H	2.764273	2.223234	1.048978
H	-0.224760	1.666449	-1.959977
H	-2.743216	-1.856133	-1.369548
H	-2.338621	-0.080377	2.516563
H	1.601758	4.341350	1.674427
H	-0.440071	4.991181	0.432038
H	5.382496	-1.739097	1.324588
H	4.172750	-3.034291	1.276797
H	4.086424	-1.777952	2.534323

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	1.729903
Cl2	C16	1.727128
O3	N4	1.363617
O3	C19	1.416349
N4	C7	1.272764
N5	C13	1.327119
N5	C18	1.328739
C6	H21	1.091774
C6	H20	1.088116
C6	C9	1.503150
C6	C7	1.507361
C7	C8	1.483287
C8	C10	1.391030
C8	C11	1.391729
C9	C13	1.389623
C9	C12	1.389323
C10	C14	1.385377
C11	C15	1.384166
C11	H22	1.081961
C12	H23	1.083570
C12	C17	1.384960
C13	H24	1.085583
C14	C16	1.384719
C14	H25	1.081095
C15	H26	1.080838
C15	C16	1.385149
C17	H27	1.081250
C17	C18	1.385791
C18	H28	1.083360
C19	H30	1.091513
C19	H29	1.088187
C19	H31	1.091770

Solvation input


CPCM Dielectric	-0.02180400Eh
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	-1645.85578384	Eh
Nuclear Repulsion	1622.95333044	Eh
Electronic Energy	-3268.80911429	Eh
One Electron Energy	-5481.82469645	Eh
Two Electron Energy	2213.01558217	Eh
Potential Energy	-3287.30300360	Eh
Kinetic Energy	1641.44721975	Eh
Virial Ratio	2.00268578
Dispersion correction	-0.016048383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.12935	-20.59659	1.53277
y	9.52444	-9.27922	0.24522
z	8.26417	-7.18911	1.07506
μ [Debye]			4.79940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85578384	Eh
Final Single Point Energy	-1645.87183223
CPCM Dielectric	-0.021804	Eh
Nuclear Repulsion	1622.95333044	Eh
Dispersion correction	-0.016048383	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License