pyrifenox_Z_CONF13_water

Title:	pyrifenox_Z_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434298
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_Z_CONF13_water
Cl	-0.720014	-1.208022	-2.701448
Cl	-4.338774	1.051865	0.545414
O	0.617945	-3.022069	0.616737
N	1.585517	-2.265041	0.024896
N	1.755383	3.227277	0.585852
C	2.142454	-0.175762	-0.978553
C	1.165899	-1.121505	-0.341344
C	-0.213200	-0.630037	-0.115775
C	2.380543	1.006418	-0.079075
C	-1.147021	-0.592682	-1.142788
C	-0.589824	-0.139839	1.130259
C	3.322170	0.961698	0.941140
C	1.624763	2.166242	-0.201295
C	-2.420286	-0.078782	-0.957369
C	-1.854241	0.379362	1.346866
C	-2.756787	0.404207	0.295749
C	3.473333	2.062677	1.767743
C	2.667507	3.168593	1.549797
C	1.163730	-4.250608	1.062427
H	3.077023	-0.701509	-1.175871
H	1.749232	0.163536	-1.939952
H	0.120674	-0.154883	1.945655
H	3.933149	0.078857	1.084283
H	0.880524	2.242874	-0.987387
H	-3.131344	-0.060206	-1.771116
H	-2.127006	0.759456	2.320848
H	4.200729	2.066945	2.567359
H	2.760646	4.042946	2.182777
H	0.343792	-4.792623	1.528861
H	1.952799	-4.100926	1.801962
H	1.555619	-4.846590	0.235444

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	1.729277
Cl2	C16	1.727564
O3	C19	1.416273
O3	N4	1.363658
N4	C7	1.271961
N5	C18	1.328384
N5	C13	1.327576
C6	C7	1.501374
C6	H20	1.090304
C6	H21	1.092719
C6	C9	1.504426
C7	C8	1.481329
C8	C11	1.390949
C8	C10	1.388587
C9	C12	1.389064
C9	C13	1.389724
C10	C14	1.385524
C11	C15	1.383921
C11	H22	1.081621
C12	C17	1.385019
C12	H23	1.083141
C13	H24	1.085221
C14	C16	1.384491
C14	H25	1.080802
C15	C16	1.385660
C15	H26	1.080515
C17	C18	1.385607
C17	H27	1.080976
C18	H28	1.083435
C19	H29	1.087952
C19	H30	1.091763
C19	H31	1.092095

Solvation input


CPCM Dielectric	-0.02212417Eh
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	-1645.85707136	Eh
Nuclear Repulsion	1624.02786023	Eh
Electronic Energy	-3269.88493159	Eh
One Electron Energy	-5484.00928305	Eh
Two Electron Energy	2214.12435147	Eh
Potential Energy	-3287.32114201	Eh
Kinetic Energy	1641.46407065	Eh
Virial Ratio	2.00267627
Dispersion correction	-0.015968597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17540	-20.08954	1.08587
y	-4.57693	3.73138	-0.84555
z	10.18188	-9.34607	0.83581
μ [Debye]			4.09273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85707136	Eh
Final Single Point Energy	-1645.87303996
CPCM Dielectric	-0.02212417	Eh
Nuclear Repulsion	1624.02786023	Eh
Dispersion correction	-0.015968597	Eh

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