fenoxanil_CONF22_water

Title:	fenoxanil_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399966
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF22_water
Cl	2.169471	-1.799912	-1.881740
Cl	3.916996	2.652738	0.569114
O	0.466008	-2.078031	0.387355
O	-2.402134	-0.679300	1.849687
N	-1.812698	-0.712598	-0.332511
N	-5.097521	0.085964	0.120465
C	-2.651700	0.387488	-0.781471
C	-2.076858	1.757556	-0.320043
C	-2.785682	0.280307	-2.302979
C	-3.024259	2.918366	-0.596422
C	-0.714831	2.023126	-0.950551
C	-1.704746	-1.110938	0.942276
C	-0.681431	-2.214743	1.210594
C	-4.007066	0.207877	-0.229711
C	-1.282695	-3.576644	0.924808
C	1.228260	-0.971136	0.503912
C	2.122725	-0.718210	-0.538805
C	1.180917	-0.075535	1.566421
C	2.956215	0.384513	-0.523983
C	2.005749	1.039699	1.588373
C	2.886227	1.262614	0.546206
H	-1.943367	1.687553	0.762504
H	-1.201147	-1.118231	-1.027443
H	-1.804191	0.340431	-2.772084
H	-3.240118	-0.669188	-2.582640
H	-3.404171	1.083010	-2.697385
H	-3.200033	3.059139	-1.663734
H	-3.990771	2.798722	-0.105615
H	-2.584331	3.841072	-0.216827
H	-0.798957	2.255530	-2.013085
H	-0.254033	2.884298	-0.466184
H	-0.026515	1.185133	-0.841933
H	-0.411425	-2.157767	2.268970
H	-0.578847	-4.363639	1.193809
H	-1.549898	-3.687392	-0.126074
H	-2.181412	-3.713831	1.524579
H	0.511137	-0.223662	2.402153
H	3.640769	0.557092	-1.342814
H	1.949948	1.723559	2.423717

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	C17	1.725033
Cl2	C21	1.730738
O3	C16	1.349011
O3	C13	1.418812
O4	C12	1.223134
N5	H23	1.010675
N5	C12	1.339929
N5	C7	1.454537
N6	C14	1.151772
C7	C9	1.531152
C7	C8	1.555778
C7	C14	1.474353
C8	C10	1.523625
C8	H22	1.092991
C8	C11	1.524200
C9	H26	1.087390
C9	H24	1.089495
C9	H25	1.089157
C10	H29	1.090420
C10	H28	1.090574
C10	H27	1.090811
C11	H31	1.090213
C11	H32	1.089867
C11	H30	1.090902
C12	C13	1.528906
C13	H33	1.093759
C13	C15	1.515904
C15	H36	1.089145
C15	H35	1.089961
C15	H34	1.089553
C16	C17	1.396889
C16	C18	1.390420
C17	C19	1.382361
C18	H37	1.081201
C18	C20	1.387291
C19	H38	1.081148
C19	C21	1.386097
C20	C21	1.382405
C20	H39	1.081008

Solvation input


CPCM Dielectric	-0.04232266Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1762.90821699	Eh
Nuclear Repulsion	2038.24228444	Eh
Electronic Energy	-3801.15050143	Eh
One Electron Energy	-6467.37558573	Eh
Two Electron Energy	2666.22508430	Eh
Potential Energy	-3520.73967674	Eh
Kinetic Energy	1757.83145975	Eh
Virial Ratio	2.00288808
Dispersion correction	-0.024553936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.48684	29.31658	1.82974
y	3.86668	-4.02378	-0.15710
z	-2.87596	1.41564	-1.46031
μ [Debye]			5.96383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90821699	Eh
Final Single Point Energy	-1762.93277093
CPCM Dielectric	-0.04232266	Eh
Nuclear Repulsion	2038.24228444	Eh
Dispersion correction	-0.024553936	Eh

Report data

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