pyrifenox_E_CONF38_water

Title:	pyrifenox_E_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212977
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_CONF38_water
Cl	-0.189995	-1.248138	2.815610
Cl	-4.442907	-1.618770	-0.422974
O	3.500130	-0.873049	-0.108819
N	2.198933	-1.268734	-0.191162
N	-0.214917	3.532775	-0.944142
C	1.704241	0.897214	0.931289
C	1.380317	-0.442689	0.326175
C	-0.052887	-0.776967	0.158462
C	1.381091	1.954542	-0.090137
C	-0.871063	-1.113710	1.231421
C	-0.632708	-0.708614	-1.104647
C	2.229999	2.227266	-1.155818
C	0.172581	2.639514	-0.042042
C	-2.221123	-1.376896	1.069264
C	-1.978966	-0.965906	-1.299525
C	-2.760004	-1.295648	-0.204482
C	1.840238	3.159377	-2.103191
C	0.609705	3.779354	-1.956207
C	4.343818	-1.853309	-0.686727
H	1.093736	1.051601	1.821851
H	2.746320	0.957580	1.240255
H	-0.018612	-0.439486	-1.953414
H	3.180271	1.715967	-1.246169
H	-0.514990	2.454384	0.776969
H	-2.835776	-1.645492	1.916691
H	-2.406940	-0.903910	-2.289925
H	2.474580	3.398921	-2.945143
H	0.276385	4.507249	-2.686378
H	5.356919	-1.464880	-0.606928
H	4.110224	-2.017957	-1.740381
H	4.286187	-2.804039	-0.152942

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	1.729618
Cl2	C16	1.727515
O3	C19	1.416579
O3	N4	1.362520
N4	C7	1.272839
N5	C18	1.328562
N5	C13	1.327349
C6	C7	1.505467
C6	C9	1.505217
C6	H20	1.090712
C6	H21	1.088592
C7	C8	1.481197
C8	C11	1.391513
C8	C10	1.390701
C9	C13	1.389963
C9	C12	1.389496
C10	C14	1.385000
C11	C15	1.384409
C11	H22	1.081642
C12	C17	1.385013
C12	H23	1.082870
C13	H24	1.085268
C14	C16	1.385432
C14	H25	1.080775
C15	C16	1.384872
C15	H26	1.080693
C17	C18	1.385708
C17	H27	1.081043
C18	H28	1.083551
C19	H31	1.091849
C19	H30	1.091724
C19	H29	1.087942

Solvation input


CPCM Dielectric	-0.02100297Eh
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	-1645.85626311	Eh
Nuclear Repulsion	1613.98760754	Eh
Electronic Energy	-3259.84387065	Eh
One Electron Energy	-5463.78920211	Eh
Two Electron Energy	2203.94533146	Eh
Potential Energy	-3287.31161172	Eh
Kinetic Energy	1641.45534861	Eh
Virial Ratio	2.00268111
Dispersion correction	-0.015875841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.95453	-21.38544	1.56909
y	8.52029	-8.62754	-0.10725
z	-10.60103	9.93007	-0.67096
μ [Debye]			4.34619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85626311	Eh
Final Single Point Energy	-1645.87213895
CPCM Dielectric	-0.02100297	Eh
Nuclear Repulsion	1613.98760754	Eh
Dispersion correction	-0.015875841	Eh

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