pyrifenox_Z_CONF7_water

Title:	pyrifenox_Z_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212814
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_Z_CONF7_water
Cl	-0.984861	-1.492940	2.456905
Cl	-4.223961	1.158449	-0.893965
O	0.685375	-2.979282	-0.859975
N	1.594386	-2.293365	-0.111043
N	3.522434	2.220950	-1.196919
C	2.056598	-0.324288	1.149821
C	1.144468	-1.186447	0.325511
C	-0.203695	-0.657522	0.014388
C	2.294524	0.990977	0.459876
C	-1.239924	-0.709666	0.936497
C	-0.444763	-0.037202	-1.207102
C	1.510370	2.108441	0.713993
C	3.280326	1.109860	-0.512512
C	-2.483260	-0.156913	0.674009
C	-1.675307	0.523561	-1.499391
C	-2.682518	0.457946	-0.550158
C	1.747536	3.274624	0.004730
C	2.762975	3.280195	-0.936788
C	1.269732	-4.161785	-1.376068
H	1.608379	-0.149282	2.131020
H	2.996363	-0.853193	1.312047
H	0.347952	0.019685	-1.940872
H	0.726874	2.071076	1.460994
H	3.912288	0.258091	-0.742228
H	-3.275553	-0.208524	1.407306
H	-1.841364	1.005541	-2.452036
H	1.158700	4.164451	0.177322
H	2.970942	4.177338	-1.507450
H	2.113470	-3.944918	-2.033787
H	0.491259	-4.654011	-1.954778
H	1.597983	-4.834834	-0.581445

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	1.729224
Cl2	C16	1.727702
O3	C19	1.416382
O3	N4	1.362968
N4	C7	1.272114
N5	C18	1.329077
N5	C13	1.327234
C6	C9	1.504179
C6	C7	1.501595
C6	H20	1.092831
C6	H21	1.090512
C7	C8	1.481250
C8	C11	1.391024
C8	C10	1.388083
C9	C13	1.389776
C9	C12	1.388596
C10	C14	1.385756
C11	C15	1.383520
C11	H22	1.081689
C12	C17	1.385382
C12	H23	1.083177
C13	H24	1.085199
C14	C16	1.384319
C14	H25	1.080794
C15	C16	1.385577
C15	H26	1.080468
C17	C18	1.384776
C17	H27	1.080883
C18	H28	1.083407
C19	H31	1.091865
C19	H29	1.091567
C19	H30	1.087755

Solvation input


CPCM Dielectric	-0.02181520Eh
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	-1645.85669714	Eh
Nuclear Repulsion	1627.15703682	Eh
Electronic Energy	-3273.01373396	Eh
One Electron Energy	-5489.95858119	Eh
Two Electron Energy	2216.94484723	Eh
Potential Energy	-3287.32689283	Eh
Kinetic Energy	1641.47019570	Eh
Virial Ratio	2.00267230
Dispersion correction	-0.016136196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.07417	-19.57904	-0.50487
y	-2.09027	2.29547	0.20520
z	-6.45959	6.72680	0.26721
μ [Debye]			1.54277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85669714	Eh
Final Single Point Energy	-1645.87283333
CPCM Dielectric	-0.0218152	Eh
Nuclear Repulsion	1627.15703682	Eh
Dispersion correction	-0.016136196	Eh

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