fenoxanil_CONF81_octanol

Title:	fenoxanil_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399979
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_CONF81_octanol
Cl	1.167744	-0.705232	-2.056701
Cl	6.061470	0.140457	0.005704
O	0.286728	-0.562952	0.644360
O	-2.593940	0.469635	2.380593
N	-2.201297	-0.000240	0.203358
N	-3.988583	2.867688	0.339708
C	-3.511000	0.368844	-0.311751
C	-3.440049	0.287148	-1.865292
C	-4.626142	-0.507906	0.266781
C	-4.643209	0.920843	-2.551316
C	-3.265754	-1.152355	-2.342558
C	-1.848294	0.088797	1.493395
C	-0.429626	-0.343935	1.849224
C	-3.774887	1.771630	0.066288
C	-0.470483	-1.603292	2.700857
C	1.614919	-0.387952	0.583673
C	2.189224	-0.441047	-0.689526
C	2.448352	-0.166152	1.673841
C	3.549074	-0.281440	-0.876913
C	3.814189	-0.001063	1.498525
C	4.356712	-0.060562	0.228130
H	-2.551627	0.858434	-2.157376
H	-1.485271	-0.220188	-0.473954
H	-5.579307	-0.281384	-0.209465
H	-4.394948	-1.558702	0.098270
H	-4.744764	-0.353022	1.336016
H	-4.511345	0.866127	-3.632485
H	-5.573007	0.402029	-2.313721
H	-4.768434	1.974189	-2.298801
H	-2.442192	-1.676145	-1.855047
H	-4.171983	-1.739611	-2.189502
H	-3.055994	-1.154488	-3.412879
H	0.009404	0.487639	2.410795
H	-0.955761	-2.419853	2.163959
H	-1.022566	-1.418995	3.621388
H	0.533571	-1.924807	2.976541
H	2.053781	-0.123756	2.679667
H	3.968055	-0.324449	-1.873166
H	4.443123	0.168127	2.361830

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	1.726958
Cl2	C21	1.730919
O3	C13	1.418742
O3	C16	1.341044
O4	C12	1.219896
N5	C12	1.340423
N5	C7	1.454951
N5	H23	1.009862
N6	C14	1.149682
C7	C8	1.557305
C7	C14	1.476604
C7	C9	1.531970
C8	H22	1.095890
C8	C10	1.523086
C8	C11	1.526542
C9	H24	1.089333
C9	H25	1.089045
C9	H26	1.086887
C10	H27	1.090554
C10	H29	1.090405
C10	H28	1.090937
C11	H32	1.090684
C11	H31	1.090663
C11	H30	1.090998
C12	C13	1.525284
C13	C15	1.520831
C13	H33	1.095274
C15	H36	1.089724
C15	H35	1.089100
C15	H34	1.091112
C16	C17	1.397741
C16	C18	1.390062
C17	C19	1.381948
C18	C20	1.386903
C18	H37	1.081281
C19	H38	1.081626
C19	C21	1.386429
C20	H39	1.081424
C20	C21	1.382669

Solvation input


CPCM Dielectric	-0.03348465Eh
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	-1762.91608838	Eh
Nuclear Repulsion	1943.85466709	Eh
Electronic Energy	-3706.77075547	Eh
One Electron Energy	-6278.92435527	Eh
Two Electron Energy	2572.15359980	Eh
Potential Energy	-3520.74433045	Eh
Kinetic Energy	1757.82824207	Eh
Virial Ratio	2.00289439
Dispersion correction	-0.020930511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.97357	42.62542	0.65186
y	-6.79962	4.48806	-2.31156
z	0.15195	-1.03862	-0.88667
μ [Debye]			6.50742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91608838	Eh
Final Single Point Energy	-1762.9370189
CPCM Dielectric	-0.03348465	Eh
Nuclear Repulsion	1943.85466709	Eh
Dispersion correction	-0.020930511	Eh

Report data

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