pyrifenox_E_CONF1_water

Title:	pyrifenox_E_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213001
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_CONF1_water
Cl	0.093757	0.118782	2.463985
Cl	-4.348678	-1.289000	-0.168918
O	3.608383	-1.746729	-0.142720
N	2.256004	-1.911476	-0.119287
N	-0.043530	2.698631	-1.988321
C	2.269925	0.549244	0.049543
C	1.621355	-0.811401	-0.012262
C	0.146461	-0.947643	-0.019766
C	1.355433	1.680563	-0.320308
C	-0.647541	-0.514599	1.037629
C	-0.493539	-1.512358	-1.119262
C	1.093796	2.734011	0.543626
C	0.755718	1.724972	-1.575695
C	-2.028532	-0.612138	1.006450
C	-1.871678	-1.625369	-1.179649
C	-2.626440	-1.165446	-0.113577
C	0.261219	3.761816	0.127047
C	-0.283598	3.697217	-1.143010
C	4.248539	-2.982390	-0.407431
H	2.685460	0.711796	1.047277
H	3.127692	0.547015	-0.628555
H	0.099789	-1.854490	-1.955989
H	1.540994	2.757728	1.529211
H	0.948206	0.932766	-2.292548
H	-2.622707	-0.272966	1.843219
H	-2.344439	-2.060202	-2.048745
H	0.038531	4.597895	0.775138
H	-0.941732	4.482552	-1.495279
H	4.034381	-3.723342	0.365517
H	5.316529	-2.774662	-0.411379
H	3.963177	-3.385444	-1.381014

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	1.727769
Cl2	C16	1.727551
O3	C19	1.416591
O3	N4	1.362578
N4	C7	1.274519
N5	C18	1.330172
N5	C13	1.325545
C6	C7	1.508581
C6	C9	1.500989
C6	H21	1.093429
C6	H20	1.092962
C7	C8	1.481192
C8	C11	1.391903
C8	C10	1.391420
C9	C13	1.391987
C9	C12	1.387295
C10	C14	1.384782
C11	C15	1.384083
C11	H22	1.081298
C12	C17	1.386761
C12	H23	1.082555
C13	H24	1.085597
C14	C16	1.384956
C14	H25	1.080863
C15	C16	1.384812
C15	H26	1.080699
C17	C18	1.383490
C17	H27	1.081037
C18	H28	1.083506
C19	H29	1.091935
C19	H31	1.091672
C19	H30	1.088012

Solvation input


CPCM Dielectric	-0.02256212Eh
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	-1645.85627233	Eh
Nuclear Repulsion	1638.87056385	Eh
Electronic Energy	-3284.72683617	Eh
One Electron Energy	-5513.77994369	Eh
Two Electron Energy	2229.05310752	Eh
Potential Energy	-3287.31021334	Eh
Kinetic Energy	1641.45394102	Eh
Virial Ratio	2.00268197
Dispersion correction	-0.016255316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.65737	-19.52917	1.12820
y	1.82177	-1.79187	0.02991
z	-7.67284	8.09467	0.42183
μ [Debye]			3.06248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85627233	Eh
Final Single Point Energy	-1645.87252764
CPCM Dielectric	-0.02256212	Eh
Nuclear Repulsion	1638.87056385	Eh
Dispersion correction	-0.016255316	Eh

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