pyrifenox_E_CONF60_octanol

Title:	pyrifenox_E_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434373
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF60_octanol
Cl	-0.196786	-2.165897	-2.172642
Cl	-4.566573	-2.128662	0.925229
O	3.149549	-0.179050	0.632525
N	1.914150	-0.697005	0.840646
N	0.391569	3.927455	0.168545
C	1.367047	0.566271	-1.207530
C	1.074320	-0.361244	-0.053597
C	-0.308021	-0.833940	0.180100
C	1.495664	1.985135	-0.713048
C	-0.997721	-1.621315	-0.738377
C	-0.971388	-0.480455	1.352532
C	2.716513	2.642425	-0.635043
C	0.366668	2.688183	-0.301037
C	-2.304173	-2.026890	-0.523684
C	-2.276220	-0.873113	1.597234
C	-2.932851	-1.638224	0.648145
C	2.753950	3.943008	-0.157152
C	1.567791	4.538701	0.240657
C	4.023312	-0.557571	1.679085
H	2.280101	0.261353	-1.721494
H	0.559765	0.512304	-1.937514
H	-0.458067	0.126952	2.085865
H	3.626699	2.150090	-0.952893
H	-0.612541	2.222065	-0.362920
H	-2.816120	-2.641124	-1.251151
H	-2.769308	-0.578703	2.512948
H	3.686028	4.487425	-0.089586
H	1.566935	5.551454	0.628173
H	4.989612	-0.117409	1.440264
H	4.133529	-1.642398	1.743608
H	3.687845	-0.172726	2.644821

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	1.730660
Cl2	C16	1.728107
O3	N4	1.355656
O3	C19	1.414930
N4	C7	1.271896
N5	C13	1.325489
N5	C18	1.327524
C6	C7	1.509150
C6	C9	1.508055
C6	H20	1.091239
C6	H21	1.089722
C7	C8	1.479501
C8	C11	1.392697
C8	C10	1.392568
C9	C12	1.388736
C9	C13	1.392358
C10	C14	1.384702
C11	H22	1.081767
C11	C15	1.384430
C12	C17	1.386109
C12	H23	1.082525
C13	H24	1.086253
C14	C16	1.385453
C14	H25	1.081009
C15	C16	1.384677
C15	H26	1.080900
C17	C18	1.385668
C17	H27	1.081538
C18	H28	1.084361
C19	H29	1.088354
C19	H30	1.092319
C19	H31	1.092378

Solvation input


CPCM Dielectric	-0.01822605Eh
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	-1645.86305593	Eh
Nuclear Repulsion	1595.08858070	Eh
Electronic Energy	-3240.95163663	Eh
One Electron Energy	-5425.94677096	Eh
Two Electron Energy	2184.99513433	Eh
Potential Energy	-3287.31117587	Eh
Kinetic Energy	1641.44811994	Eh
Virial Ratio	2.00268966
Dispersion correction	-0.015266950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.25742	-21.80315	1.45427
y	15.42388	-15.39131	0.03257
z	6.10004	-6.10725	-0.00721
μ [Debye]			3.69744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86305593	Eh
Final Single Point Energy	-1645.87832288
CPCM Dielectric	-0.01822605	Eh
Nuclear Repulsion	1595.0885807	Eh
Dispersion correction	-0.015266950	Eh

Report data

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