pyrifenox_E_CONF37_octanol

Title:	pyrifenox_E_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213042
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF37_octanol
Cl	-0.231834	-1.176154	2.857241
Cl	-4.506112	-1.841438	-0.305418
O	3.392171	-0.694296	-0.204990
N	2.117747	-1.162210	-0.249550
N	-0.067900	3.445727	-1.347013
C	1.565818	0.944885	0.936268
C	1.274261	-0.396573	0.312413
C	-0.141981	-0.809047	0.179524
C	1.413966	2.010907	-0.117338
C	-0.935373	-1.131047	1.276758
C	-0.735116	-0.839125	-1.079184
C	2.487516	2.468516	-0.872362
C	0.159955	2.544715	-0.401980
C	-2.275590	-1.453064	1.143972
C	-2.072152	-1.158911	-1.244822
C	-2.831205	-1.455034	-0.125358
C	2.262071	3.417320	-1.856843
C	0.967407	3.868260	-2.061677
C	4.275765	-1.631407	-0.791069
H	0.861693	1.130877	1.747682
H	2.565678	0.969212	1.368137
H	-0.140249	-0.594815	-1.948991
H	3.487169	2.094635	-0.691180
H	-0.703674	2.228481	0.175388
H	-2.870334	-1.703672	2.011085
H	-2.510081	-1.168105	-2.232936
H	3.073977	3.802814	-2.458328
H	0.759865	4.604327	-2.830324
H	5.267850	-1.187291	-0.734905
H	4.030227	-1.819619	-1.838706
H	4.280946	-2.579356	-0.248071

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	1.730586
Cl2	C16	1.728306
O3	C19	1.415063
O3	N4	1.358339
N4	C7	1.270225
N5	C18	1.327079
N5	C13	1.325454
C6	C7	1.507883
C6	C9	1.506502
C6	H20	1.090311
C6	H21	1.089414
C7	C8	1.481059
C8	C10	1.391789
C8	C11	1.391783
C9	C13	1.392306
C9	C12	1.389956
C10	C14	1.384741
C11	C15	1.384689
C11	H22	1.081720
C12	C17	1.385733
C12	H23	1.082553
C13	H24	1.085916
C14	C16	1.385608
C14	H25	1.080930
C15	C16	1.384576
C15	H26	1.080849
C17	C18	1.386167
C17	H27	1.081472
C18	H28	1.084291
C19	H31	1.092466
C19	H30	1.092363
C19	H29	1.088405

Solvation input


CPCM Dielectric	-0.01806996Eh
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	-1645.86329305	Eh
Nuclear Repulsion	1605.89306369	Eh
Electronic Energy	-3251.75635674	Eh
One Electron Energy	-5447.57603703	Eh
Two Electron Energy	2195.81968029	Eh
Potential Energy	-3287.31560534	Eh
Kinetic Energy	1641.45231229	Eh
Virial Ratio	2.00268724
Dispersion correction	-0.015592884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.45414	-21.86890	1.58524
y	9.57909	-9.59361	-0.01452
z	-10.66101	10.33971	-0.32130
μ [Debye]			4.11147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86329305	Eh
CPCM Dielectric	-0.01806996	Eh
Nuclear Repulsion	1605.89306369	Eh
Dispersion correction	-0.015592884	Eh

Report data

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