pyrifenox_E_CONF63_octanol

Title:	pyrifenox_E_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434372
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_CONF63_octanol
Cl	-0.092180	-1.066062	2.894416
Cl	-4.621146	-2.117101	0.235320
O	3.137357	-0.557883	-0.644723
N	1.885157	-1.068047	-0.548762
N	2.751154	3.497308	-1.681826
C	1.476570	0.959767	0.799045
C	1.106424	-0.357170	0.162532
C	-0.296828	-0.824393	0.206361
C	1.491243	2.041151	-0.250608
C	-0.955214	-1.127193	1.395660
C	-1.014167	-0.960802	-0.979843
C	0.309030	2.546822	-0.780210
C	2.683154	2.561978	-0.743895
C	-2.281415	-1.525000	1.420518
C	-2.339434	-1.360847	-0.987650
C	-2.962884	-1.630960	0.218893
C	0.367995	3.519288	-1.764541
C	1.613282	3.959391	-2.184565
C	3.943475	-1.384641	-1.462604
H	0.750084	1.216249	1.569323
H	2.448766	0.890939	1.289439
H	-0.526696	-0.736735	-1.919175
H	-0.651255	2.192702	-0.424264
H	3.629556	2.207440	-0.349794
H	-2.768010	-1.757658	2.357415
H	-2.873003	-1.453393	-1.923076
H	-0.532950	3.933990	-2.195606
H	1.693320	4.719224	-2.953891
H	3.554774	-1.447449	-2.481533
H	4.039326	-2.392294	-1.051998
H	4.926296	-0.917899	-1.488106

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	1.730559
Cl2	C16	1.728131
O3	N4	1.355537
O3	C19	1.415021
N4	C7	1.271892
N5	C13	1.326341
N5	C18	1.327034
C6	H20	1.089446
C6	H21	1.091049
C6	C9	1.507109
C6	C7	1.508801
C7	C8	1.479640
C8	C11	1.392933
C8	C10	1.392692
C9	C13	1.391131
C9	C12	1.390615
C10	C14	1.384802
C11	H22	1.081748
C11	C15	1.384352
C12	H23	1.083626
C12	C17	1.384946
C13	H24	1.084753
C14	H25	1.081055
C14	C16	1.385471
C15	H26	1.080871
C15	C16	1.384701
C17	H27	1.081433
C17	C18	1.385948
C18	H28	1.084258
C19	H30	1.092314
C19	H31	1.088318
C19	H29	1.092360

Solvation input


CPCM Dielectric	-0.01842424Eh
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	-1645.86343347	Eh
Nuclear Repulsion	1596.62563587	Eh
Electronic Energy	-3242.48906934	Eh
One Electron Energy	-5428.78760646	Eh
Two Electron Energy	2186.29853713	Eh
Potential Energy	-3287.31283611	Eh
Kinetic Energy	1641.44940264	Eh
Virial Ratio	2.00268911
Dispersion correction	-0.015325609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.25476	-19.90440	-0.64965
y	10.45499	-10.49399	-0.03900
z	-13.21046	13.01565	-0.19481
μ [Debye]			1.72677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86343347	Eh
Final Single Point Energy	-1645.87875908
CPCM Dielectric	-0.01842424	Eh
Nuclear Repulsion	1596.62563587	Eh
Dispersion correction	-0.015325609	Eh

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