pyrifenox_Z_CONF10_water

Title:	pyrifenox_Z_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434301
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_CONF10_water
Cl	-0.798320	-1.196346	2.581238
Cl	-4.109632	1.265922	-0.837737
O	0.564971	-3.139947	-0.775075
N	1.553481	-2.451821	-0.136958
N	3.108968	2.256604	-1.452614
C	2.189526	-0.451069	0.986996
C	1.182595	-1.303457	0.266681
C	-0.154906	-0.722435	0.001844
C	2.280053	0.909125	0.353157
C	-1.115045	-0.584664	0.994718
C	-0.451220	-0.231933	-1.266286
C	1.573605	1.997612	0.846703
C	3.027782	1.102539	-0.802166
C	-2.335049	0.028246	0.754850
C	-1.660254	0.382391	-1.537867
C	-2.590877	0.506890	-0.518291
C	1.647433	3.209126	0.179133
C	2.424753	3.286420	-0.964488
C	1.065851	-4.370919	-1.265195
H	1.900577	-0.348054	2.035754
H	3.155703	-0.956606	0.971262
H	0.284416	-0.317641	-2.055067
H	0.972857	1.900579	1.743168
H	3.591767	0.275067	-1.221127
H	-3.068027	0.123438	1.543576
H	-1.869121	0.758533	-2.529247
H	1.112051	4.078361	0.534781
H	2.500431	4.219919	-1.509130
H	0.227569	-4.864408	-1.752785
H	1.432404	-5.010870	-0.459889
H	1.862518	-4.223475	-1.997264

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	1.729600
Cl2	C16	1.727655
O3	C19	1.416471
O3	N4	1.363034
N4	C7	1.272486
N5	C13	1.327230
N5	C18	1.329262
C6	C7	1.503106
C6	H21	1.090556
C6	H20	1.092702
C6	C9	1.503354
C7	C8	1.482105
C8	C11	1.391599
C8	C10	1.388037
C9	C13	1.389705
C9	C12	1.388330
C10	C14	1.386220
C11	C15	1.383081
C11	H22	1.081980
C12	C17	1.385232
C12	H23	1.083496
C13	H24	1.085503
C14	C16	1.383993
C14	H25	1.080929
C15	C16	1.386035
C15	H26	1.080714
C17	H27	1.081059
C17	C18	1.384944
C18	H28	1.083412
C19	H29	1.088114
C19	H30	1.091978
C19	H31	1.091945

Solvation input


CPCM Dielectric	-0.02158732Eh
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	-1645.85611236	Eh
Nuclear Repulsion	1635.67897881	Eh
Electronic Energy	-3281.53509117	Eh
One Electron Energy	-5507.07186063	Eh
Two Electron Energy	2225.53676946	Eh
Potential Energy	-3287.31956055	Eh
Kinetic Energy	1641.46344820	Eh
Virial Ratio	2.00267607
Dispersion correction	-0.016409297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.04536	-18.36499	-0.31963
y	-3.95160	3.98985	0.03825
z	-6.72956	7.11129	0.38173
μ [Debye]			1.26924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85611236	Eh
Final Single Point Energy	-1645.87252165
CPCM Dielectric	-0.02158732	Eh
Nuclear Repulsion	1635.67897881	Eh
Dispersion correction	-0.016409297	Eh

Report data

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