pyrifenox_Z_CONF24_octanol

Title:	pyrifenox_Z_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212877
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_Z_CONF24_octanol
Cl	-0.984119	-1.758744	-2.370093
Cl	-4.443097	0.905755	0.735378
O	0.803551	-2.759053	0.277584
N	1.671651	-1.896382	-0.312386
N	2.238090	3.601610	0.636478
C	2.069828	0.286415	-1.148065
C	1.176700	-0.747211	-0.522250
C	-0.216065	-0.363232	-0.188693
C	2.457006	1.347748	-0.154145
C	-1.281912	-0.766731	-0.986881
C	-0.495290	0.441719	0.910995
C	3.295477	1.053141	0.915769
C	1.960737	2.642494	-0.238585
C	-2.585034	-0.384625	-0.716716
C	-1.789345	0.838363	1.206861
C	-2.822011	0.420059	0.385752
C	3.594401	2.045064	1.832843
C	3.037094	3.302828	1.651583
C	1.399933	-4.036943	0.389481
H	2.962776	-0.210925	-1.531579
H	1.557588	0.741071	-1.999700
H	0.307919	0.759576	1.561577
H	3.704455	0.056109	1.031504
H	1.300195	2.913679	-1.056542
H	-3.396962	-0.707584	-1.353155
H	-1.982248	1.463307	2.067419
H	4.243980	1.851485	2.675566
H	3.249388	4.100276	2.354798
H	0.675352	-4.668047	0.901353
H	2.319622	-4.005800	0.978527
H	1.616913	-4.471418	-0.589284

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	1.728018
Cl2	C16	1.728022
O3	C19	1.414636
O3	N4	1.358626
N4	C7	1.268705
N5	C13	1.327616
N5	C18	1.325940
C6	C9	1.504730
C6	C7	1.502566
C6	H21	1.092879
C6	H20	1.091690
C7	C8	1.482732
C8	C10	1.391383
C8	C11	1.391124
C9	C12	1.390878
C9	C13	1.389165
C10	C14	1.384601
C11	C15	1.385439
C11	H22	1.081404
C12	C17	1.383579
C12	H23	1.083850
C13	H24	1.085777
C14	C16	1.385320
C14	H25	1.081011
C15	C16	1.384051
C15	H26	1.080892
C17	C18	1.387594
C17	H27	1.081484
C18	H28	1.084206
C19	H31	1.092625
C19	H30	1.092599
C19	H29	1.088725

Solvation input


CPCM Dielectric	-0.01867777Eh
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	-1645.86347290	Eh
Nuclear Repulsion	1615.01056517	Eh
Electronic Energy	-3260.87403807	Eh
One Electron Energy	-5465.78227518	Eh
Two Electron Energy	2204.90823712	Eh
Potential Energy	-3287.32694990	Eh
Kinetic Energy	1641.46347700	Eh
Virial Ratio	2.00268053
Dispersion correction	-0.015662367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.57266	-21.67334	0.89932
y	-1.52220	0.73604	-0.78616
z	7.03965	-6.48761	0.55203
μ [Debye]			3.34473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8634729	Eh
Final Single Point Energy	-1645.87913527
CPCM Dielectric	-0.01867777	Eh
Nuclear Repulsion	1615.01056517	Eh
Dispersion correction	-0.015662367	Eh

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