pyrifenox_Z_CONF15_octanol

Title:	pyrifenox_Z_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434315
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_Z_CONF15_octanol
Cl	-0.579617	-1.070914	-2.731513
Cl	-4.239200	1.173681	0.476804
O	0.523162	-3.154306	0.607445
N	1.544610	-2.410974	0.099080
N	1.690215	3.216101	0.301607
C	2.236222	-0.331361	-0.825737
C	1.187828	-1.247127	-0.258745
C	-0.180977	-0.702912	-0.085179
C	2.342093	0.928346	-0.010853
C	-1.051207	-0.539189	-1.154613
C	-0.604674	-0.283211	1.172352
C	3.060751	0.969251	1.177395
C	1.675000	2.086778	-0.393191
C	-2.302799	0.035951	-0.998579
C	-1.847817	0.293545	1.359611
C	-2.684971	0.449436	0.265830
C	3.087830	2.144017	1.910818
C	2.384778	3.239025	1.431926
C	1.006355	-4.413950	1.032364
H	3.190652	-0.858768	-0.851270
H	1.981482	-0.079398	-1.858325
H	0.056138	-0.398254	2.021499
H	3.594706	0.092544	1.525024
H	1.100024	2.098447	-1.314753
H	-2.963299	0.155707	-1.846008
H	-2.155085	0.618047	2.343972
H	3.642230	2.213368	2.836836
H	2.384934	4.173355	1.982084
H	1.420827	-4.993257	0.203750
H	0.147785	-4.946749	1.438135
H	1.762579	-4.317794	1.815109

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	1.729665
Cl2	C16	1.727619
O3	C19	1.414473
O3	N4	1.361739
N4	C7	1.268807
N5	C18	1.326863
N5	C13	1.326026
C6	C7	1.503076
C6	C9	1.504030
C6	H20	1.090755
C6	H21	1.092985
C7	C8	1.483213
C8	C11	1.391780
C8	C10	1.388450
C9	C12	1.389272
C9	C13	1.390381
C10	C14	1.386223
C11	C15	1.383155
C11	H22	1.082108
C12	C17	1.385178
C12	H23	1.083775
C13	H24	1.086283
C14	C16	1.384108
C14	H25	1.081082
C15	C16	1.386177
C15	H26	1.081056
C17	C18	1.386601
C17	H27	1.081517
C18	H28	1.084272
C19	H30	1.088884
C19	H31	1.092616
C19	H29	1.092696

Solvation input


CPCM Dielectric	-0.01930498Eh
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	-1645.86337484	Eh
Nuclear Repulsion	1629.58220902	Eh
Electronic Energy	-3275.44558386	Eh
One Electron Energy	-5495.05967231	Eh
Two Electron Energy	2219.61408844	Eh
Potential Energy	-3287.32358192	Eh
Kinetic Energy	1641.46020708	Eh
Virial Ratio	2.00268247
Dispersion correction	-0.016129176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87087	-18.94971	0.92116
y	-5.73788	4.84656	-0.89132
z	10.84136	-9.77857	1.06279
μ [Debye]			4.23231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86337484	Eh
Final Single Point Energy	-1645.87950402
CPCM Dielectric	-0.01930498	Eh
Nuclear Repulsion	1629.58220902	Eh
Dispersion correction	-0.016129176	Eh

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