fenoxanil_CONF69_water

Title:	fenoxanil_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399942
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_CONF69_water
Cl	1.239620	-0.584519	-2.089710
Cl	6.058801	0.245190	0.144838
O	0.285071	-0.599148	0.585135
O	-2.677161	0.133515	2.331343
N	-2.218082	-0.160192	0.138192
N	-4.448478	2.386129	0.602220
C	-3.549655	0.121586	-0.372812
C	-3.437149	0.305400	-1.911749
C	-4.527855	-0.998209	-0.004532
C	-2.496029	1.441060	-2.302725
C	-4.795347	0.500389	-2.572323
C	-1.891625	-0.144465	1.434333
C	-0.459912	-0.521480	1.789244
C	-4.033010	1.388048	0.206321
C	-0.445676	-1.845360	2.536409
C	1.611611	-0.396358	0.573126
C	2.219790	-0.371238	-0.684923
C	2.409976	-0.214034	1.696185
C	3.580218	-0.175184	-0.826744
C	3.776472	-0.013493	1.567046
C	4.353083	0.002466	0.310433
H	-3.015084	-0.638783	-2.272919
H	-1.502808	-0.377103	-0.540608
H	-5.548706	-0.739991	-0.277738
H	-4.246085	-1.907590	-0.534929
H	-4.511604	-1.198911	1.063928
H	-2.882561	2.411261	-1.984603
H	-1.489810	1.329973	-1.897935
H	-2.399042	1.471532	-3.387982
H	-5.304444	1.391399	-2.198835
H	-4.658794	0.631184	-3.645760
H	-5.457467	-0.352662	-2.434290
H	-0.081007	0.285590	2.424946
H	0.571031	-2.135567	2.799692
H	-0.884795	-2.638392	1.929704
H	-1.013674	-1.761611	3.461597
H	1.987631	-0.230904	2.691206
H	4.026357	-0.158938	-1.811724
H	4.378316	0.123034	2.454686

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	1.726166
Cl2	C21	1.730841
O3	C13	1.418066
O3	C16	1.342005
O4	C12	1.224323
N5	H23	1.009672
N5	C12	1.336714
N5	C7	1.453826
N6	C14	1.151310
C7	C9	1.531811
C7	C8	1.553954
C7	C14	1.474094
C8	C10	1.525874
C8	C11	1.522853
C8	H22	1.095474
C9	H24	1.087867
C9	H26	1.087268
C9	H25	1.089812
C10	H29	1.090008
C10	H27	1.091741
C10	H28	1.090262
C11	H30	1.092049
C11	H31	1.089964
C11	H32	1.088647
C12	C13	1.522466
C13	C15	1.520236
C13	H33	1.095011
C15	H34	1.089601
C15	H36	1.088856
C15	H35	1.090787
C16	C17	1.397569
C16	C18	1.389925
C17	C19	1.381780
C18	H37	1.081077
C18	C20	1.387157
C19	C21	1.386381
C19	H38	1.081429
C20	C21	1.382683
C20	H39	1.081092

Solvation input


CPCM Dielectric	-0.04134586Eh
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	-1762.90857099	Eh
Nuclear Repulsion	1948.15502492	Eh
Electronic Energy	-3711.06359591	Eh
One Electron Energy	-6287.51217606	Eh
Two Electron Energy	2576.44858014	Eh
Potential Energy	-3520.74302141	Eh
Kinetic Energy	1757.83445042	Eh
Virial Ratio	2.00288657
Dispersion correction	-0.021089211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.02871	41.07839	1.04968
y	-3.58919	1.35023	-2.23896
z	-1.29634	0.03735	-1.25899
μ [Debye]			7.05312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90857099	Eh
Final Single Point Energy	-1762.9296602
CPCM Dielectric	-0.04134586	Eh
Nuclear Repulsion	1948.15502492	Eh
Dispersion correction	-0.021089211	Eh

Report data

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