pyrifenox_E_CONF27_octanol

Title:	pyrifenox_E_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213049
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_E_CONF27_octanol
Cl	0.103149	-0.859743	2.831557
Cl	-4.449027	-1.174587	0.031059
O	3.526721	-1.354129	-0.421817
N	2.189007	-1.585006	-0.347071
N	1.253744	3.023448	-2.364490
C	2.037779	0.746035	0.518399
C	1.517094	-0.610314	0.112132
C	0.046663	-0.812001	0.123983
C	1.358660	1.813427	-0.295392
C	-0.696920	-0.883919	1.297061
C	-0.642885	-0.878104	-1.083061
C	0.215333	2.466697	0.146488
C	1.829830	2.138118	-1.563130
C	-2.077789	-0.998813	1.284489
C	-2.020953	-0.995365	-1.128968
C	-2.726217	-1.045929	0.061905
C	-0.396479	3.393363	-0.681430
C	0.158072	3.633427	-1.928632
C	4.183814	-2.492618	-0.946543
H	1.840671	0.906928	1.580164
H	3.117458	0.799562	0.391254
H	-0.087889	-0.820078	-2.010053
H	-0.193450	2.256692	1.127783
H	2.721928	1.650551	-1.945951
H	-2.632969	-1.056234	2.210314
H	-2.532697	-1.037440	-2.080226
H	-1.287665	3.920097	-0.368657
H	-0.298021	4.351544	-2.600789
H	4.057769	-3.366654	-0.303388
H	5.241320	-2.238311	-0.992031
H	3.834848	-2.735095	-1.952962

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	1.730715
Cl2	C16	1.727883
O3	C19	1.415368
O3	N4	1.359548
N4	C7	1.269787
N5	C18	1.327608
N5	C13	1.325844
C6	C7	1.508592
C6	C9	1.504255
C6	H20	1.091826
C6	H21	1.088457
C7	C8	1.484246
C8	C11	1.391690
C8	C10	1.390755
C9	C13	1.390894
C9	C12	1.388962
C10	C14	1.385698
C11	C15	1.383810
C11	H22	1.081990
C12	C17	1.385089
C12	H23	1.083580
C13	H24	1.086330
C14	C16	1.384699
C14	H25	1.081052
C15	C16	1.384967
C15	H26	1.080992
C17	C18	1.385883
C17	H27	1.081429
C18	H28	1.084208
C19	H29	1.092463
C19	H31	1.092452
C19	H30	1.088605

Solvation input


CPCM Dielectric	-0.01822309Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86193053	Eh
Nuclear Repulsion	1623.15639559	Eh
Electronic Energy	-3269.01832612	Eh
One Electron Energy	-5481.89062165	Eh
Two Electron Energy	2212.87229552	Eh
Potential Energy	-3287.31604842	Eh
Kinetic Energy	1641.45411789	Eh
Virial Ratio	2.00268531
Dispersion correction	-0.016105452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89389	-18.90421	-0.01032
y	5.33988	-5.27633	0.06355
z	-10.39962	10.84416	0.44455
μ [Debye]			1.14173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86193053	Eh
Final Single Point Energy	-1645.87803598
CPCM Dielectric	-0.01822309	Eh
Nuclear Repulsion	1623.15639559	Eh
Dispersion correction	-0.016105452	Eh

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