pyrifenox_E_CONF62_octanol

Title:	pyrifenox_E_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213014
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_E_CONF62_octanol
Cl	-0.215394	-2.140929	-2.190805
Cl	-4.564665	-2.166162	0.935166
O	3.136891	-0.164741	0.618870
N	1.905059	-0.688882	0.831613
N	0.437072	3.936645	0.222877
C	1.344720	0.579239	-1.209040
C	1.059720	-0.354002	-0.057896
C	-0.318538	-0.837027	0.178404
C	1.497939	1.993879	-0.709289
C	-1.009588	-1.617647	-0.744902
C	-0.976587	-0.501809	1.359239
C	2.724080	2.644598	-0.672402
C	0.388510	2.700113	-0.252229
C	-2.312234	-2.033504	-0.526701
C	-2.277401	-0.905167	1.607651
C	-2.935692	-1.662715	0.653641
C	2.785943	3.942384	-0.189532
C	1.618260	4.541764	0.254724
C	4.013827	-0.529637	1.667604
H	2.246142	0.267636	-1.739520
H	0.526027	0.538777	-1.926941
H	-0.462209	0.099615	2.096770
H	3.619501	2.148773	-1.025136
H	-0.594762	2.239155	-0.279863
H	-2.825208	-2.642020	-1.258250
H	-2.766174	-0.624747	2.530049
H	3.722797	4.481560	-0.152873
H	1.636903	5.552320	0.647539
H	3.679982	-0.133885	2.629499
H	4.978844	-0.090752	1.421324
H	4.125873	-1.613434	1.744626

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	1.730666
Cl2	C16	1.728082
O3	C19	1.414924
O3	N4	1.355505
N4	C7	1.271994
N5	C18	1.327550
N5	C13	1.325555
C6	C7	1.509071
C6	C9	1.508122
C6	H20	1.091360
C6	H21	1.089623
C7	C8	1.479441
C8	C11	1.392757
C8	C10	1.392628
C9	C13	1.392301
C9	C12	1.388603
C10	C14	1.384715
C11	C15	1.384386
C11	H22	1.081780
C12	C17	1.386088
C12	H23	1.082609
C13	H24	1.086310
C14	C16	1.385421
C14	H25	1.081017
C15	C16	1.384688
C15	H26	1.080904
C17	C18	1.385678
C17	H27	1.081550
C18	H28	1.084378
C19	H29	1.092389
C19	H31	1.092292
C19	H30	1.088362

Solvation input


CPCM Dielectric	-0.01825488Eh
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	-1645.86298184	Eh
Nuclear Repulsion	1594.54914297	Eh
Electronic Energy	-3240.41212481	Eh
One Electron Energy	-5424.86700333	Eh
Two Electron Energy	2184.45487852	Eh
Potential Energy	-3287.31115024	Eh
Kinetic Energy	1641.44816840	Eh
Virial Ratio	2.00268958
Dispersion correction	-0.015251546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.29034	-21.85432	1.43602
y	15.50180	-15.47407	0.02773
z	6.06258	-6.10601	-0.04343
μ [Debye]			3.65243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86298184	Eh
Final Single Point Energy	-1645.87823338
CPCM Dielectric	-0.01825488	Eh
Nuclear Repulsion	1594.54914297	Eh
Dispersion correction	-0.015251546	Eh

Report data

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