pyrifenox_E_CONF26_octanol

Title:	pyrifenox_E_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434391
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_CONF26_octanol
Cl	0.227455	0.060569	2.335029
Cl	-4.351458	-1.144418	-0.176581
O	3.626218	-1.743670	-0.038307
N	2.277028	-1.902758	0.085534
N	-0.487775	2.810309	-1.700520
C	2.250145	0.453408	-0.652213
C	1.629077	-0.849593	-0.199108
C	0.151554	-0.973736	-0.154439
C	1.307611	1.621008	-0.641630
C	-0.590104	-0.537109	0.937037
C	-0.536684	-1.485737	-1.248338
C	1.313747	2.552551	0.387812
C	0.383431	1.813421	-1.664217
C	-1.974328	-0.583709	0.945417
C	-1.919713	-1.547676	-1.268447
C	-2.624712	-1.087006	-0.169012
C	0.410534	3.602584	0.361194
C	-0.474315	3.683795	-0.700141
C	4.294029	-2.916944	0.384180
H	3.123576	0.673797	-0.035156
H	2.635374	0.297510	-1.666005
H	0.020626	-1.832932	-2.108574
H	2.021051	2.460963	1.202044
H	0.353453	1.123314	-2.502366
H	-2.531916	-0.238405	1.804633
H	-2.435692	-1.944654	-2.131413
H	0.391177	4.343630	1.148749
H	-1.198828	4.488057	-0.749489
H	5.356638	-2.731681	0.237027
H	4.002398	-3.786948	-0.208512
H	4.116528	-3.128107	1.441271

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	1.726269
Cl2	C16	1.727717
O3	N4	1.364170
O3	C19	1.414581
N4	C7	1.268865
N5	C13	1.324426
N5	C18	1.328125
C6	H21	1.095664
C6	H20	1.091885
C6	C9	1.500591
C6	C7	1.512892
C7	C8	1.483402
C8	C11	1.390119
C8	C10	1.389971
C9	C13	1.391695
C9	C12	1.388366
C10	C14	1.385034
C11	C15	1.384561
C11	H22	1.082194
C12	C17	1.385306
C12	H23	1.082424
C13	H24	1.086112
C14	H25	1.080922
C14	C16	1.385012
C15	H26	1.080989
C15	C16	1.384918
C17	H27	1.081558
C17	C18	1.384191
C18	H28	1.083601
C19	H29	1.088630
C19	H31	1.092492
C19	H30	1.092355

Solvation input


CPCM Dielectric	-0.02045342Eh
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	-1645.86143875	Eh
Nuclear Repulsion	1646.97210875	Eh
Electronic Energy	-3292.83354751	Eh
One Electron Energy	-5530.00839518	Eh
Two Electron Energy	2237.17484767	Eh
Potential Energy	-3287.32510703	Eh
Kinetic Energy	1641.46366828	Eh
Virial Ratio	2.00267918
Dispersion correction	-0.016762904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.57976	-19.28430	1.29547
y	1.43494	-1.52753	-0.09259
z	-6.41312	6.60684	0.19372
μ [Debye]			3.33773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86143875	Eh
Final Single Point Energy	-1645.87820166
CPCM Dielectric	-0.02045342	Eh
Nuclear Repulsion	1646.97210875	Eh
Dispersion correction	-0.016762904	Eh

Report data

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