fenoxanil_CONF12_water

Title:	fenoxanil_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399974
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_CONF12_water
Cl	1.778971	-2.470504	-1.648494
Cl	3.895952	2.386902	-0.756997
O	0.356259	-2.022264	0.778217
O	-2.180631	-0.283088	2.521674
N	-1.888651	-0.543344	0.297455
N	-2.256422	2.720630	1.233586
C	-2.765885	0.535472	-0.128215
C	-2.449481	0.845665	-1.618107
C	-4.236657	0.167612	0.082938
C	-1.003133	1.282269	-1.832624
C	-3.400133	1.877079	-2.210404
C	-1.626273	-0.830169	1.578200
C	-0.585524	-1.918080	1.833820
C	-2.461053	1.741124	0.664451
C	-1.258738	-3.269229	1.972543
C	1.166749	-0.977601	0.509797
C	1.927059	-1.066431	-0.658604
C	1.277644	0.172197	1.283614
C	2.773514	-0.046384	-1.049715
C	2.115606	1.207281	0.896075
C	2.855954	1.093553	-0.265621
H	-2.609909	-0.104484	-2.139529
H	-1.411401	-1.054658	-0.432005
H	-4.413230	-0.163263	1.103663
H	-4.891424	1.014252	-0.111959
H	-4.503465	-0.640837	-0.597284
H	-0.802170	2.251475	-1.372607
H	-0.273602	0.570879	-1.445994
H	-0.812586	1.384686	-2.900871
H	-3.125577	2.064984	-3.248351
H	-4.437154	1.545969	-2.207422
H	-3.344533	2.831205	-1.682264
H	-0.084566	-1.666619	2.773935
H	-1.766099	-3.560706	1.053105
H	-1.994797	-3.232113	2.773994
H	-0.525222	-4.032611	2.228453
H	0.720357	0.291765	2.202622
H	3.348786	-0.140425	-1.960407
H	2.179805	2.094684	1.510012

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	1.724307
Cl2	C21	1.730837
O3	C16	1.349172
O3	C13	1.418488
O4	C12	1.223419
N5	H23	1.010605
N5	C12	1.338439
N5	C7	1.454159
N6	C14	1.151182
C7	C9	1.530711
C7	C8	1.554384
C7	C14	1.474733
C8	C11	1.522619
C8	H22	1.095628
C8	C10	1.525963
C9	H25	1.087890
C9	H26	1.089715
C9	H24	1.087445
C10	H27	1.091495
C10	H29	1.089931
C10	H28	1.089850
C11	H32	1.091961
C11	H31	1.088602
C11	H30	1.089965
C12	C13	1.527105
C13	C15	1.515937
C13	H33	1.094535
C15	H36	1.089168
C15	H34	1.089835
C15	H35	1.088799
C16	C18	1.390369
C16	C17	1.396826
C17	C19	1.382009
C18	C20	1.386999
C18	H37	1.081407
C19	H38	1.081268
C19	C21	1.386022
C20	H39	1.080983
C20	C21	1.382240

Solvation input


CPCM Dielectric	-0.04173460Eh
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	-1762.90865719	Eh
Nuclear Repulsion	2042.46141429	Eh
Electronic Energy	-3805.37007148	Eh
One Electron Energy	-6476.30077679	Eh
Two Electron Energy	2670.93070530	Eh
Potential Energy	-3520.75126805	Eh
Kinetic Energy	1757.84261086	Eh
Virial Ratio	2.00288197
Dispersion correction	-0.024300173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.32650	33.66906	-0.65744
y	-0.41682	-1.68336	-2.10018
z	-0.76968	-1.10167	-1.87135
μ [Debye]			7.34264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90865719	Eh
Final Single Point Energy	-1762.93295737
CPCM Dielectric	-0.0417346	Eh
Nuclear Repulsion	2042.46141429	Eh
Dispersion correction	-0.024300173	Eh

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