pyrifenox_E_CONF47_water

Title:	pyrifenox_E_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212967
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_CONF47_water
Cl	-0.100721	-1.295052	2.796787
Cl	-4.460966	-1.620941	-0.299706
O	3.506600	-0.960591	-0.128994
N	2.201170	-1.343119	-0.206789
N	-0.245530	3.525844	-0.931831
C	1.727424	0.862314	0.847749
C	1.390672	-0.487007	0.272570
C	-0.047627	-0.817239	0.138479
C	1.367221	1.926842	-0.152888
C	-0.832379	-1.154054	1.236111
C	-0.667385	-0.740506	-1.104401
C	2.204854	2.246992	-1.214411
C	0.152427	2.596234	-0.072101
C	-2.188730	-1.406784	1.118232
C	-2.021632	-0.986970	-1.255136
C	-2.768692	-1.314687	-0.136421
C	1.804058	3.217071	-2.117670
C	0.573447	3.826494	-1.933287
C	4.344200	-1.971367	-0.660868
H	1.152581	1.015470	1.762708
H	2.779747	0.929817	1.116751
H	-0.080122	-0.473885	-1.972491
H	3.159494	1.749010	-1.329927
H	-0.529137	2.373481	0.742448
H	-2.776764	-1.673944	1.984538
H	-2.482211	-0.918799	-2.230187
H	2.431944	3.499014	-2.951053
H	0.234362	4.588123	-2.625055
H	5.361866	-1.596735	-0.572554
H	4.128686	-2.164518	-1.713467
H	4.261704	-2.904640	-0.100028

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	1.729426
Cl2	C16	1.727497
O3	C19	1.416380
O3	N4	1.362544
N4	C7	1.272643
N5	C18	1.328167
N5	C13	1.327283
C6	C7	1.504958
C6	C9	1.504739
C6	H20	1.091353
C6	H21	1.088257
C7	C8	1.481802
C8	C11	1.390949
C8	C10	1.390711
C9	C12	1.389588
C9	C13	1.389366
C10	C14	1.384722
C11	C15	1.384720
C11	H22	1.081455
C12	C17	1.384763
C12	H23	1.082898
C13	H24	1.085191
C14	C16	1.385277
C14	H25	1.080576
C15	C16	1.384565
C15	H26	1.080511
C17	C18	1.385567
C17	H27	1.080861
C18	H28	1.083328
C19	H31	1.091946
C19	H30	1.091658
C19	H29	1.088022

Solvation input


CPCM Dielectric	-0.02111000Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85656232	Eh
Nuclear Repulsion	1611.19120975	Eh
Electronic Energy	-3257.04777207	Eh
One Electron Energy	-5458.21114730	Eh
Two Electron Energy	2201.16337523	Eh
Potential Energy	-3287.31801202	Eh
Kinetic Energy	1641.46144970	Eh
Virial Ratio	2.00267756
Dispersion correction	-0.015740831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.73500	-21.17240	1.56260
y	8.47105	-8.54869	-0.07764
z	-10.82163	10.12426	-0.69737
μ [Debye]			4.35387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85656232	Eh
Final Single Point Energy	-1645.87230315
CPCM Dielectric	-0.02111	Eh
Nuclear Repulsion	1611.19120975	Eh
Dispersion correction	-0.015740831	Eh

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