pyrifenox_E_CONF25_octanol

Title:	pyrifenox_E_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213051
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_CONF25_octanol
Cl	0.236800	-0.013890	2.349838
Cl	-4.355733	-1.114196	-0.183734
O	3.625397	-1.724715	-0.014191
N	2.276455	-1.880041	0.111226
N	-0.490331	2.839405	-1.721995
C	2.236176	0.444926	-0.727477
C	1.626335	-0.842820	-0.221697
C	0.148271	-0.965049	-0.173162
C	1.295124	1.613434	-0.686412
C	-0.587107	-0.566462	0.936925
C	-0.546830	-1.429398	-1.283955
C	1.284965	2.502790	0.379700
C	0.383637	1.843732	-1.712844
C	-1.971724	-0.607871	0.949747
C	-1.930117	-1.485402	-1.300397
C	-2.628505	-1.065273	-0.180493
C	0.377108	3.549509	0.383039
C	-0.493966	3.671037	-0.686541
C	4.293858	-2.876975	0.461709
H	3.138937	0.670941	-0.156754
H	2.570107	0.271107	-1.756378
H	0.004221	-1.746939	-2.159648
H	1.982430	2.381962	1.199052
H	0.366881	1.185714	-2.576722
H	-2.524373	-0.291936	1.823644
H	-2.451113	-1.846855	-2.175940
H	0.343792	4.258297	1.199194
H	-1.219589	4.476144	-0.713956
H	4.112362	-3.042116	1.526343
H	5.356779	-2.695891	0.310420
H	4.005756	-3.772437	-0.093758

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	1.726407
Cl2	C16	1.727924
O3	C19	1.414576
O3	N4	1.363635
N4	C7	1.268590
N5	C18	1.328078
N5	C13	1.324865
C6	C7	1.511955
C6	C9	1.500892
C6	H21	1.095610
C6	H20	1.091689
C7	C8	1.483903
C8	C11	1.390197
C8	C10	1.389944
C9	C13	1.391908
C9	C12	1.388399
C10	C14	1.385295
C11	C15	1.384518
C11	H22	1.082279
C12	C17	1.385582
C12	H23	1.082772
C13	H24	1.086073
C14	C16	1.384926
C14	H25	1.081171
C15	C16	1.385077
C15	H26	1.081046
C17	C18	1.384753
C17	H27	1.081480
C18	H28	1.084194
C19	H29	1.092547
C19	H31	1.092428
C19	H30	1.088798

Solvation input


CPCM Dielectric	-0.02052983Eh
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	-1645.86134621	Eh
Nuclear Repulsion	1647.36079549	Eh
Electronic Energy	-3293.22214171	Eh
One Electron Energy	-5530.77308872	Eh
Two Electron Energy	2237.55094701	Eh
Potential Energy	-3287.31915111	Eh
Kinetic Energy	1641.45780490	Eh
Virial Ratio	2.00268270
Dispersion correction	-0.016799057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.46305	-19.18573	1.27732
y	1.60847	-1.71773	-0.10926
z	-6.38701	6.55678	0.16977
μ [Debye]			3.28700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86134621	Eh
Final Single Point Energy	-1645.87814527
CPCM Dielectric	-0.02052983	Eh
Nuclear Repulsion	1647.36079549	Eh
Dispersion correction	-0.016799057	Eh

Report data

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