pyrifenox_E_CONF29_octanol

Title:	pyrifenox_E_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213047
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_CONF29_octanol
Cl	0.095284	-1.174368	2.852947
Cl	-4.538027	-1.468299	0.179394
O	3.408342	-1.051134	-0.527708
N	2.095976	-1.393920	-0.433829
N	1.839150	3.147452	-2.273406
C	1.825129	0.814067	0.678202
C	1.377912	-0.525888	0.151763
C	-0.075042	-0.818473	0.176845
C	1.389328	1.889852	-0.280894
C	-0.767655	-1.070302	1.356956
C	-0.802863	-0.794127	-1.008985
C	0.167293	2.536850	-0.147475
C	2.180654	2.237746	-1.371437
C	-2.137674	-1.273750	1.374041
C	-2.172191	-0.997411	-1.024998
C	-2.826967	-1.227700	0.173344
C	-0.201342	3.487606	-1.085107
C	0.668657	3.757419	-2.129225
C	4.137479	-2.100960	-1.135814
H	1.370205	0.992279	1.653328
H	2.903905	0.841447	0.822602
H	-0.287591	-0.601327	-1.940707
H	-0.488719	2.307657	0.684083
H	3.142638	1.754515	-1.514550
H	-2.653017	-1.471049	2.303635
H	-2.715879	-0.968243	-1.959041
H	-1.143536	4.012757	-1.008788
H	0.409716	4.496105	-2.879544
H	3.775362	-2.315507	-2.143930
H	4.103772	-3.016544	-0.540786
H	5.169007	-1.758933	-1.196965

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	1.730168
Cl2	C16	1.727904
O3	C19	1.415475
O3	N4	1.359640
N4	C7	1.269651
N5	C18	1.327743
N5	C13	1.325797
C6	C7	1.507521
C6	C9	1.505690
C6	H20	1.090681
C6	H21	1.088742
C7	C8	1.482333
C8	C11	1.391585
C8	C10	1.391328
C9	C13	1.391586
C9	C12	1.389164
C10	C14	1.385148
C11	C15	1.384428
C11	H22	1.082027
C12	C17	1.385273
C12	H23	1.083683
C13	H24	1.086005
C14	C16	1.385250
C14	H25	1.081041
C15	C16	1.384842
C15	H26	1.081149
C17	C18	1.385597
C17	H27	1.081359
C18	H28	1.084291
C19	H30	1.092469
C19	H29	1.092455
C19	H31	1.088472

Solvation input


CPCM Dielectric	-0.01815287Eh
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	-1645.86288164	Eh
Nuclear Repulsion	1610.74505951	Eh
Electronic Energy	-3256.60794115	Eh
One Electron Energy	-5457.02894781	Eh
Two Electron Energy	2200.42100666	Eh
Potential Energy	-3287.31637909	Eh
Kinetic Energy	1641.45349745	Eh
Virial Ratio	2.00268627
Dispersion correction	-0.015737440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.80969	-19.13339	-0.32369
y	7.85875	-7.73432	0.12443
z	-11.39551	11.73613	0.34062
μ [Debye]			1.23553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86288164	Eh
Final Single Point Energy	-1645.87861908
CPCM Dielectric	-0.01815287	Eh
Nuclear Repulsion	1610.74505951	Eh
Dispersion correction	-0.015737440	Eh

Report data

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