pyrifenox_Z_CONF43_octanol

Title:	pyrifenox_Z_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212861
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_Z_CONF43_octanol
Cl	-0.660472	-0.835736	-2.412690
Cl	-5.341502	-0.787050	0.193785
O	0.874158	-2.030486	0.166781
N	1.432261	-0.790601	0.191104
N	4.333910	2.164290	1.928838
C	1.045757	1.569696	0.217328
C	0.574380	0.142922	0.194928
C	-0.890016	-0.085427	0.172822
C	2.522364	1.723491	0.417512
C	-1.550315	-0.544824	-0.962005
C	-1.645714	0.164641	1.312635
C	3.430709	1.528806	-0.615890
C	3.038556	2.043038	1.667016
C	-2.918720	-0.759644	-0.970888
C	-3.013866	-0.048134	1.335793
C	-3.635498	-0.512082	0.188643
C	4.784949	1.654513	-0.357595
C	5.187062	1.967592	0.932444
C	1.883650	-3.010515	0.030021
H	0.731834	2.041741	-0.719831
H	0.502187	2.103683	1.002534
H	-1.155208	0.522476	2.208916
H	3.083879	1.282148	-1.612178
H	2.362751	2.207055	2.501300
H	-3.413950	-1.115432	-1.863750
H	-3.580004	0.143351	2.236519
H	5.519679	1.511034	-1.138211
H	6.240721	2.070288	1.167058
H	1.375938	-3.973774	0.038785
H	2.597192	-2.979797	0.857304
H	2.425900	-2.907585	-0.913169

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	1.726539
Cl2	C16	1.728029
O3	C19	1.413589
O3	N4	1.359921
N4	C7	1.267848
N5	C13	1.327100
N5	C18	1.326408
C6	C7	1.502791
C6	C9	1.498030
C6	H20	1.095281
C6	H21	1.094148
C7	C8	1.482258
C8	C10	1.390997
C8	C11	1.390247
C9	C12	1.389573
C9	C13	1.389181
C10	C14	1.385193
C11	C15	1.384792
C11	H22	1.082572
C12	C17	1.384372
C12	H23	1.083384
C13	H24	1.086114
C14	C16	1.385485
C14	H25	1.081222
C15	C16	1.384784
C15	H26	1.080965
C17	C18	1.387052
C17	H27	1.081562
C18	H28	1.084337
C19	H30	1.092924
C19	H31	1.092812
C19	H29	1.088906

Solvation input


CPCM Dielectric	-0.02092094Eh
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	-1645.86299368	Eh
Nuclear Repulsion	1585.72353361	Eh
Electronic Energy	-3231.58652729	Eh
One Electron Energy	-5407.36627943	Eh
Two Electron Energy	2175.77975215	Eh
Potential Energy	-3287.32324643	Eh
Kinetic Energy	1641.46025276	Eh
Virial Ratio	2.00268221
Dispersion correction	-0.014528627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.62426	-23.98074	-0.35647
y	2.99881	-2.99324	0.00557
z	6.51661	-7.08004	-0.56343
μ [Debye]			1.69474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86299368	Eh
Final Single Point Energy	-1645.8775223
CPCM Dielectric	-0.02092094	Eh
Nuclear Repulsion	1585.72353361	Eh
Dispersion correction	-0.014528627	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License