pyrifenox_E_CONF1_octanol

Title:	pyrifenox_E_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213066
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_CONF1_octanol
Cl	0.070609	0.143115	2.463897
Cl	-4.347884	-1.302328	-0.188117
O	3.606497	-1.743195	-0.164869
N	2.256372	-1.901953	-0.132312
N	-0.036334	2.702077	-1.980474
C	2.269918	0.555672	0.069290
C	1.622420	-0.806681	-0.003723
C	0.147340	-0.949462	-0.010430
C	1.361006	1.688975	-0.310294
C	-0.655635	-0.505619	1.036093
C	-0.484368	-1.537880	-1.102780
C	1.101023	2.748582	0.547232
C	0.763001	1.730226	-1.567763
C	-2.036404	-0.606388	0.995300
C	-1.861351	-1.657342	-1.170610
C	-2.625830	-1.178702	-0.119618
C	0.269502	3.775572	0.126550
C	-0.278380	3.704558	-1.142822
C	4.234509	-2.983122	-0.432243
H	2.673814	0.716191	1.072253
H	3.137087	0.553830	-0.597035
H	0.116534	-1.896053	-1.928076
H	1.547296	2.776924	1.533499
H	0.953070	0.934520	-2.282482
H	-2.637366	-0.255311	1.822696
H	-2.326378	-2.109818	-2.035322
H	0.048231	4.614815	0.771792
H	-0.938202	4.487419	-1.500012
H	4.021452	-3.721234	0.344501
H	5.304779	-2.784722	-0.446866
H	3.936612	-3.387339	-1.402396

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	1.728268
Cl2	C16	1.727844
O3	C19	1.415382
O3	N4	1.359817
N4	C7	1.272026
N5	C18	1.328614
N5	C13	1.324296
C6	C7	1.510162
C6	C9	1.501526
C6	H21	1.093606
C6	H20	1.093084
C7	C8	1.481989
C8	C11	1.392307
C8	C10	1.391753
C9	C13	1.393033
C9	C12	1.387699
C10	C14	1.385042
C11	C15	1.383819
C11	H22	1.081889
C12	C17	1.386762
C12	H23	1.082906
C13	H24	1.086323
C14	C16	1.384922
C14	H25	1.081201
C15	C16	1.384958
C15	H26	1.081070
C17	C18	1.384385
C17	H27	1.081493
C18	H28	1.084353
C19	H29	1.092490
C19	H31	1.092397
C19	H30	1.088602

Solvation input


CPCM Dielectric	-0.01953933Eh
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	-1645.86265826	Eh
Nuclear Repulsion	1638.10534118	Eh
Electronic Energy	-3283.96799945	Eh
One Electron Energy	-5512.19639477	Eh
Two Electron Energy	2228.22839532	Eh
Potential Energy	-3287.31126868	Eh
Kinetic Energy	1641.44861041	Eh
Virial Ratio	2.00268912
Dispersion correction	-0.016218597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.69116	-19.57911	1.11206
y	1.76141	-1.76228	-0.00087
z	-7.62406	8.04649	0.42243
μ [Debye]			3.02369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86265826	Eh
Final Single Point Energy	-1645.87887686
CPCM Dielectric	-0.01953933	Eh
Nuclear Repulsion	1638.10534118	Eh
Dispersion correction	-0.016218597	Eh

Report data

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