pyrifenox_Z_CONF30_water

Title:	pyrifenox_Z_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434291
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_CONF30_water
Cl	-0.633725	0.410242	-2.303781
Cl	-5.329632	-0.886555	-0.061631
O	0.851937	-2.251438	0.270133
N	1.428358	-1.023120	0.425767
N	4.632150	1.802716	1.643571
C	1.049706	1.337345	0.605635
C	0.580269	-0.076366	0.418506
C	-0.880362	-0.289478	0.290604
C	2.534392	1.508938	0.513651
C	-1.540301	-0.074681	-0.912111
C	-1.629658	-0.704923	1.385919
C	3.190064	1.513669	-0.711580
C	3.311405	1.657731	1.653953
C	-2.908861	-0.249954	-1.037637
C	-2.997921	-0.890511	1.291549
C	-3.622775	-0.659159	0.076083
C	4.565661	1.665291	-0.739774
C	5.240728	1.802919	0.463468
C	1.842016	-3.262351	0.299915
H	0.549971	1.971226	-0.131751
H	0.685380	1.683767	1.577930
H	-1.135347	-0.882710	2.331781
H	2.630338	1.402595	-1.632623
H	2.835962	1.663639	2.629411
H	-3.402993	-0.076766	-1.983197
H	-3.564552	-1.214232	2.153080
H	5.109824	1.676678	-1.673991
H	6.317890	1.920451	0.473744
H	2.554929	-3.160697	-0.521214
H	1.311388	-4.205952	0.189050
H	2.385585	-3.273864	1.246981

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	1.730253
Cl2	C16	1.727436
O3	C19	1.415305
O3	N4	1.365741
N4	C7	1.271083
N5	C13	1.328720
N5	C18	1.327784
C6	C9	1.497397
C6	C7	1.501322
C6	H21	1.094577
C6	H20	1.093288
C7	C8	1.481627
C8	C10	1.388589
C8	C11	1.390595
C9	C12	1.389647
C9	C13	1.387868
C10	C14	1.385436
C11	C15	1.384013
C11	H22	1.081946
C12	C17	1.384215
C12	H23	1.083490
C13	H24	1.085172
C14	H25	1.080853
C14	C16	1.384736
C15	H26	1.080788
C15	C16	1.386118
C17	H27	1.081205
C17	C18	1.386524
C18	H28	1.083604
C19	H31	1.092032
C19	H29	1.092168
C19	H30	1.088228

Solvation input


CPCM Dielectric	-0.02407996Eh
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	-1645.85634051	Eh
Nuclear Repulsion	1585.10165597	Eh
Electronic Energy	-3230.95799648	Eh
One Electron Energy	-5406.12901932	Eh
Two Electron Energy	2175.17102284	Eh
Potential Energy	-3287.30972490	Eh
Kinetic Energy	1641.45338439	Eh
Virial Ratio	2.00268235
Dispersion correction	-0.014692298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.07678	-23.74744	-0.67067
y	-1.58192	1.40222	-0.17969
z	7.63832	-7.93143	-0.29311
μ [Debye]			1.91565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85634051	Eh
Final Single Point Energy	-1645.87103281
CPCM Dielectric	-0.02407996	Eh
Nuclear Repulsion	1585.10165597	Eh
Dispersion correction	-0.014692298	Eh

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