pyrifenox_E_CONF62_water

Title:	pyrifenox_E_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212950
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_CONF62_water
Cl	-0.186431	-2.163666	-2.163240
Cl	-4.567999	-2.173430	0.919059
O	3.147670	-0.191208	0.596036
N	1.913203	-0.713118	0.826445
N	0.429361	3.947422	0.221400
C	1.336334	0.582442	-1.193526
C	1.056541	-0.357067	-0.047271
C	-0.323079	-0.833968	0.187937
C	1.493841	1.994401	-0.688330
C	-0.999539	-1.631966	-0.731548
C	-0.997109	-0.474984	1.352179
C	2.722763	2.639380	-0.645262
C	0.384364	2.704597	-0.240392
C	-2.301800	-2.051545	-0.521178
C	-2.299790	-0.879358	1.591229
C	-2.940649	-1.661643	0.645259
C	2.783371	3.941624	-0.174768
C	1.613439	4.549697	0.250012
C	4.037493	-0.542275	1.639111
H	2.235573	0.273081	-1.728449
H	0.513059	0.548339	-1.905930
H	-0.494971	0.145125	2.082381
H	3.619771	2.138256	-0.985431
H	-0.598292	2.243708	-0.267979
H	-2.803200	-2.676701	-1.246668
H	-2.803317	-0.581641	2.500101
H	3.720432	4.479341	-0.135024
H	1.630857	5.566434	0.624233
H	3.709563	-0.145140	2.601783
H	4.993821	-0.093437	1.380552
H	4.164353	-1.623284	1.721555

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	1.730200
Cl2	C16	1.727762
O3	C19	1.415287
O3	N4	1.359922
N4	C7	1.274371
N5	C18	1.328757
N5	C13	1.326609
C6	C7	1.508265
C6	C9	1.507866
C6	H20	1.091090
C6	H21	1.089249
C7	C8	1.478550
C8	C10	1.392786
C8	C11	1.392352
C9	C13	1.391390
C9	C12	1.388561
C10	C14	1.384264
C11	C15	1.384789
C11	H22	1.081607
C12	C17	1.385957
C12	H23	1.082342
C13	H24	1.085722
C14	C16	1.385903
C14	H25	1.080998
C15	C16	1.384749
C15	H26	1.080844
C17	C18	1.385255
C17	H27	1.081112
C18	H28	1.083558
C19	H29	1.091784
C19	H31	1.091545
C19	H30	1.087599

Solvation input


CPCM Dielectric	-0.02100392Eh
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	-1645.85623747	Eh
Nuclear Repulsion	1594.30939154	Eh
Electronic Energy	-3240.16562901	Eh
One Electron Energy	-5424.43211661	Eh
Two Electron Energy	2184.26648760	Eh
Potential Energy	-3287.30031579	Eh
Kinetic Energy	1641.44407833	Eh
Virial Ratio	2.00268797
Dispersion correction	-0.015275135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.23724	-21.79049	1.44675
y	15.63025	-15.56654	0.06371
z	5.98400	-6.04606	-0.06206
μ [Debye]			3.68430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85623747	Eh
Final Single Point Energy	-1645.8715126
CPCM Dielectric	-0.02100392	Eh
Nuclear Repulsion	1594.30939154	Eh
Dispersion correction	-0.015275135	Eh

Report data

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