fenoxanil_CONF20_octanol

Title:	fenoxanil_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400001
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_CONF20_octanol
Cl	2.362654	-1.797237	-1.835940
Cl	4.114796	2.547778	0.799885
O	0.480713	-2.014456	0.283142
O	-2.488878	-0.785386	1.740243
N	-1.754029	-0.593020	-0.386860
N	-5.133316	-0.289359	-0.171580
C	-2.694612	0.429229	-0.818342
C	-2.366721	1.811633	-0.182974
C	-2.673959	0.457524	-2.349103
C	-3.419479	2.868064	-0.498506
C	-0.982840	2.298763	-0.596647
C	-1.714553	-1.103266	0.853704
C	-0.666218	-2.189971	1.096324
C	-4.052842	0.015804	-0.418412
C	-1.244416	-3.553545	0.769058
C	1.277685	-0.947818	0.480296
C	2.257965	-0.722927	-0.489585
C	1.195457	-0.067760	1.553384
C	3.134684	0.341026	-0.396979
C	2.066909	1.007283	1.654340
C	3.028829	1.205810	0.681703
H	-2.365894	1.660832	0.899107
H	-1.115304	-0.943894	-1.086270
H	-2.947064	-0.515777	-2.756245
H	-3.374388	1.193315	-2.737690
H	-1.677140	0.710272	-2.709498
H	-3.183782	3.787358	0.038900
H	-3.450777	3.115227	-1.560920
H	-4.423479	2.570486	-0.191472
H	-0.955569	2.615784	-1.640465
H	-0.706538	3.163258	0.008645
H	-0.208141	1.545464	-0.449934
H	-0.401924	-2.159657	2.157707
H	-2.131120	-3.734209	1.375278
H	-0.520445	-4.335270	0.996974
H	-1.524958	-3.630848	-0.281531
H	0.455772	-0.193850	2.332461
H	3.884876	0.492380	-1.161329
H	1.981519	1.681863	2.495268

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	1.725623
Cl2	C21	1.730367
O3	C16	1.346013
O3	C13	1.416870
O4	C12	1.219253
N5	H23	1.010077
N5	C7	1.454602
N5	C12	1.341979
N6	C14	1.149554
C7	C9	1.531162
C7	C8	1.556357
C7	C14	1.475009
C8	C10	1.524436
C8	H22	1.092539
C8	C11	1.524319
C9	H26	1.089685
C9	H25	1.087653
C9	H24	1.089801
C10	H27	1.090624
C10	H29	1.091255
C10	H28	1.091234
C11	H31	1.090905
C11	H32	1.090478
C11	H30	1.091239
C12	C13	1.529313
C13	H33	1.094214
C13	C15	1.516822
C15	H34	1.089214
C15	H36	1.090145
C15	H35	1.089575
C16	C17	1.397209
C16	C18	1.390245
C17	C19	1.381741
C18	H37	1.081662
C18	C20	1.387566
C19	H38	1.081632
C19	C21	1.386583
C20	C21	1.382290
C20	H39	1.081439

Solvation input


CPCM Dielectric	-0.03475077Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1762.91717078	Eh
Nuclear Repulsion	2018.88521570	Eh
Electronic Energy	-3781.80238648	Eh
One Electron Energy	-6428.76492763	Eh
Two Electron Energy	2646.96254114	Eh
Potential Energy	-3520.75892529	Eh
Kinetic Energy	1757.84175450	Eh
Virial Ratio	2.00288730
Dispersion correction	-0.023601503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.84641	31.56031	1.71390
y	5.58890	-5.32480	0.26410
z	-2.57167	1.42268	-1.14899
μ [Debye]			5.28753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91717078	Eh
Final Single Point Energy	-1762.94077228
CPCM Dielectric	-0.03475077	Eh
Nuclear Repulsion	2018.8852157	Eh
Dispersion correction	-0.023601503	Eh

Report data

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