fenoxanil_CONF34_water

Title:	fenoxanil_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399956
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_CONF34_water
Cl	1.362147	-2.314227	-1.815953
Cl	4.029478	2.253937	-0.859338
O	0.376484	-1.997969	0.845016
O	-1.701167	0.104530	2.690560
N	-1.867626	-0.444401	0.499954
N	-1.064764	2.812032	0.688773
C	-2.562977	0.751393	0.042330
C	-2.627512	0.689375	-1.512082
C	-3.943961	0.908423	0.681398
C	-3.078129	2.003280	-2.137281
C	-3.515920	-0.452820	-1.995285
C	-1.414300	-0.622210	1.750978
C	-0.503539	-1.835345	1.949513
C	-1.727854	1.911107	0.414589
C	-1.308369	-3.112655	2.074664
C	1.218076	-0.991146	0.528855
C	1.779162	-1.023530	-0.749637
C	1.551260	0.063564	1.370820
C	2.649701	-0.039561	-1.180669
C	2.414902	1.062795	0.946285
C	2.956973	1.006124	-0.323720
H	-1.602829	0.495039	-1.847499
H	-1.527810	-1.064624	-0.222513
H	-4.473229	1.756949	0.249744
H	-4.533286	0.009713	0.507675
H	-3.876608	1.068991	1.754328
H	-2.434731	2.841893	-1.869517
H	-3.048273	1.911685	-3.223249
H	-4.102126	2.259498	-1.862423
H	-3.429256	-0.538363	-3.078615
H	-3.242767	-1.422474	-1.577313
H	-4.566425	-0.271404	-1.766219
H	0.059121	-1.669471	2.872542
H	-0.651151	-3.954115	2.291976
H	-1.865437	-3.328937	1.163186
H	-2.017137	-3.022583	2.896910
H	1.158092	0.127653	2.376269
H	3.069103	-0.085615	-2.176508
H	2.658732	1.874194	1.617711

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	1.725349
Cl2	C21	1.730373
O3	C13	1.421549
O3	C16	1.349788
O4	C12	1.221989
N5	C7	1.457002
N5	C12	1.342454
N5	H23	1.010995
N6	C14	1.151751
C7	C8	1.556987
C7	C14	1.476802
C7	C9	1.529766
C8	H22	1.095558
C8	C10	1.523245
C8	C11	1.525570
C9	H26	1.086967
C9	H24	1.089241
C9	H25	1.088652
C10	H28	1.090233
C10	H29	1.090763
C10	H27	1.090381
C11	H30	1.090152
C11	H32	1.090387
C11	H31	1.090661
C12	C13	1.529901
C13	H33	1.093656
C13	C15	1.514904
C15	H34	1.089594
C15	H35	1.089906
C15	H36	1.089290
C16	C17	1.396570
C16	C18	1.390083
C17	C19	1.382686
C18	C20	1.387289
C18	H37	1.081488
C19	H38	1.081533
C19	C21	1.386447
C20	H39	1.081034
C20	C21	1.382015

Solvation input


CPCM Dielectric	-0.04055995Eh
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	-1762.90608734	Eh
Nuclear Repulsion	2036.72921394	Eh
Electronic Energy	-3799.63530128	Eh
One Electron Energy	-6465.34610715	Eh
Two Electron Energy	2665.71080587	Eh
Potential Energy	-3520.72944087	Eh
Kinetic Energy	1757.82335353	Eh
Virial Ratio	2.00289149
Dispersion correction	-0.023362208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.42911	37.73629	-1.69282
y	-2.82581	0.57835	-2.24746
z	1.92466	-3.15088	-1.22622
μ [Debye]			7.80144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90608734	Eh
Final Single Point Energy	-1762.92944955
CPCM Dielectric	-0.04055995	Eh
Nuclear Repulsion	2036.72921394	Eh
Dispersion correction	-0.023362208	Eh

Report data

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