pyrifenox_E_CONF43_octanol

Title:	pyrifenox_E_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213035
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_CONF43_octanol
Cl	-0.265346	-1.128455	2.871905
Cl	-4.510141	-1.936653	-0.296070
O	3.360174	-0.647024	-0.221699
N	2.092859	-1.132997	-0.259974
N	0.006621	3.447336	-1.429594
C	1.528776	0.958754	0.941881
C	1.243265	-0.382409	0.313849
C	-0.166832	-0.815959	0.186672
C	1.429336	2.024375	-0.118656
C	-0.960804	-1.126232	1.287216
C	-0.752978	-0.887348	-1.073983
C	2.540996	2.502037	-0.802465
C	0.188056	2.543335	-0.477507
C	-2.294792	-1.473721	1.155240
C	-2.083170	-1.234388	-1.238642
C	-2.843486	-1.516258	-0.116352
C	2.363819	3.454531	-1.793414
C	1.078377	3.889043	-2.075934
C	4.250565	-1.560136	-0.834968
H	0.799946	1.158830	1.727339
H	2.513378	0.971176	1.408610
H	-0.157605	-0.654086	-1.946503
H	3.532742	2.142376	-0.560219
H	-0.705168	2.212765	0.044186
H	-2.889720	-1.714025	2.025179
H	-2.515045	-1.276023	-2.228528
H	3.206168	3.855618	-2.340408
H	0.908637	4.627664	-2.851361
H	4.271619	-2.519470	-0.312826
H	5.237547	-1.105043	-0.777134
H	3.998558	-1.728456	-1.884447

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	1.730580
Cl2	C16	1.728227
O3	C19	1.415157
O3	N4	1.357837
N4	C7	1.270616
N5	C18	1.327223
N5	C13	1.325370
C6	C7	1.508197
C6	C9	1.506710
C6	H20	1.090031
C6	H21	1.089693
C7	C8	1.480714
C8	C11	1.392090
C8	C10	1.392070
C9	C13	1.392433
C9	C12	1.389800
C10	C14	1.384807
C11	C15	1.384543
C11	H22	1.081745
C12	C17	1.385863
C12	H23	1.082404
C13	H24	1.085951
C14	C16	1.385576
C14	H25	1.080962
C15	C16	1.384582
C15	H26	1.080798
C17	C18	1.385994
C17	H27	1.081492
C18	H28	1.084278
C19	H29	1.092427
C19	H31	1.092358
C19	H30	1.088388

Solvation input


CPCM Dielectric	-0.01803808Eh
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	-1645.86332946	Eh
Nuclear Repulsion	1603.82794969	Eh
Electronic Energy	-3249.69127915	Eh
One Electron Energy	-5443.44453238	Eh
Two Electron Energy	2193.75325322	Eh
Potential Energy	-3287.31465316	Eh
Kinetic Energy	1641.45132370	Eh
Virial Ratio	2.00268787
Dispersion correction	-0.015516879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.58980	-22.01041	1.57939
y	9.83604	-9.84867	-0.01263
z	-10.70578	10.44855	-0.25723
μ [Debye]			4.06751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86332946	Eh
Final Single Point Energy	-1645.87884634
CPCM Dielectric	-0.01803808	Eh
Nuclear Repulsion	1603.82794969	Eh
Dispersion correction	-0.015516879	Eh

Report data

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