pyrifenox_Z_CONF20_water

Title:	pyrifenox_Z_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434294
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_CONF20_water
Cl	-1.068650	-1.408501	2.513421
Cl	-4.391503	1.020394	-0.918793
O	0.803764	-2.805919	-0.935986
N	1.612671	-2.108256	-0.092571
N	3.955339	2.064918	-0.919379
C	1.900342	-0.187748	1.277539
C	1.063037	-1.067438	0.390582
C	-0.302864	-0.608285	0.051151
C	2.325838	1.039232	0.517394
C	-1.341689	-0.672058	0.972099
C	-0.568481	-0.043060	-1.192826
C	1.531279	2.176199	0.436683
C	3.526331	1.047120	-0.183675
C	-2.604602	-0.176243	0.691438
C	-1.819848	0.459536	-1.503818
C	-2.824900	0.390525	-0.552241
C	1.963225	3.245366	-0.331964
C	3.176915	3.140106	-0.990749
C	1.501708	-3.915159	-1.473932
H	1.335354	0.099634	2.166124
H	2.773956	-0.747215	1.613127
H	0.219274	0.018058	-1.931467
H	0.590230	2.230401	0.970364
H	4.175686	0.178747	-0.140285
H	-3.395567	-0.235346	1.425798
H	-2.002784	0.899168	-2.473836
H	1.372825	4.146553	-0.420440
H	3.538050	3.960702	-1.599030
H	1.796750	-4.624730	-0.698184
H	2.387181	-3.603894	-2.031901
H	0.810211	-4.404789	-2.156584

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	1.729905
Cl2	C16	1.727814
O3	C19	1.416660
O3	N4	1.361034
N4	C7	1.272335
N5	C18	1.329311
N5	C13	1.327110
C6	H20	1.091505
C6	C9	1.504775
C6	H21	1.090332
C6	C7	1.503871
C7	C8	1.480446
C8	C10	1.389737
C8	C11	1.391945
C9	C13	1.390231
C9	C12	1.389436
C10	C14	1.385479
C11	C15	1.383921
C11	H22	1.081612
C12	C17	1.385826
C12	H23	1.083202
C13	H24	1.085180
C14	C16	1.384375
C14	H25	1.080927
C15	H26	1.080591
C15	C16	1.385782
C17	H27	1.080989
C17	C18	1.384962
C18	H28	1.083421
C19	H29	1.091937
C19	H30	1.091915
C19	H31	1.088081

Solvation input


CPCM Dielectric	-0.02207149Eh
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	-1645.85642486	Eh
Nuclear Repulsion	1617.03994444	Eh
Electronic Energy	-3262.89636930	Eh
One Electron Energy	-5469.66940321	Eh
Two Electron Energy	2206.77303391	Eh
Potential Energy	-3287.31374675	Eh
Kinetic Energy	1641.45732189	Eh
Virial Ratio	2.00268000
Dispersion correction	-0.015749643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09129	-20.81226	-0.72096
y	-1.37665	1.66849	0.29184
z	-7.09056	7.09856	0.00800
μ [Debye]			1.97709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85642486	Eh
Final Single Point Energy	-1645.8721745
CPCM Dielectric	-0.02207149	Eh
Nuclear Repulsion	1617.03994444	Eh
Dispersion correction	-0.015749643	Eh

Report data

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