fenoxanil_CONF24_water

Title:	fenoxanil_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399964
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_CONF24_water
Cl	2.363874	-1.725735	-1.854624
Cl	4.108399	2.561054	0.874560
O	0.477477	-1.993318	0.257828
O	-2.549219	-0.860417	1.695882
N	-1.769449	-0.593373	-0.408072
N	-5.159107	-0.305674	-0.255751
C	-2.707577	0.435235	-0.829479
C	-2.404449	1.800152	-0.147924
C	-2.654308	0.508715	-2.357648
C	-3.460754	2.855693	-0.453419
C	-1.018291	2.310529	-0.524045
C	-1.740742	-1.130268	0.818290
C	-0.669379	-2.190399	1.066766
C	-4.071288	0.004185	-0.470019
C	-1.219964	-3.565568	0.739940
C	1.268585	-0.923128	0.473500
C	2.251483	-0.678417	-0.488602
C	1.178504	-0.061641	1.560706
C	3.128196	0.383174	-0.371789
C	2.049031	1.011670	1.686040
C	3.017322	1.226100	0.723084
H	-2.420443	1.619782	0.929327
H	-1.081526	-0.879621	-1.090837
H	-1.648262	0.768567	-2.684978
H	-2.919355	-0.451114	-2.798913
H	-3.343534	1.258985	-2.737274
H	-3.239207	3.761959	0.110762
H	-3.476697	3.127733	-1.509622
H	-4.465818	2.541241	-0.169391
H	-0.772629	3.173950	0.094792
H	-0.237016	1.566820	-0.363134
H	-0.971539	2.634926	-1.564441
H	-0.410041	-2.152329	2.128680
H	-0.483599	-4.331974	0.978462
H	-1.489168	-3.650980	-0.312602
H	-2.108245	-3.759192	1.339085
H	0.435563	-0.202261	2.333726
H	3.880666	0.550053	-1.130246
H	1.958774	1.669688	2.538977

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	1.724970
Cl2	C21	1.730750
O3	C16	1.348211
O3	C13	1.417216
O4	C12	1.223365
N5	H23	1.010616
N5	C7	1.454545
N5	C12	1.339046
N6	C14	1.151205
C7	C9	1.530862
C7	C8	1.555443
C7	C14	1.474694
C8	C10	1.524229
C8	H22	1.092364
C8	C11	1.524266
C9	H24	1.089402
C9	H26	1.087223
C9	H25	1.089145
C10	H27	1.090276
C10	H29	1.090736
C10	H28	1.090791
C11	H30	1.090323
C11	H31	1.090590
C11	H32	1.090799
C12	C13	1.527559
C13	H33	1.093786
C13	C15	1.516921
C15	H36	1.088810
C15	H35	1.089776
C15	H34	1.089268
C16	C17	1.397001
C16	C18	1.390069
C17	C19	1.381755
C18	H37	1.081340
C18	C20	1.387632
C19	H38	1.081349
C19	C21	1.386205
C20	C21	1.382336
C20	H39	1.081034

Solvation input


CPCM Dielectric	-0.04216761Eh
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	-1762.90857025	Eh
Nuclear Repulsion	2017.77647875	Eh
Electronic Energy	-3780.68504900	Eh
One Electron Energy	-6426.41988065	Eh
Two Electron Energy	2645.73483165	Eh
Potential Energy	-3520.74413614	Eh
Kinetic Energy	1757.83556589	Eh
Virial Ratio	2.00288594
Dispersion correction	-0.023568095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.77429	31.67646	1.90217
y	5.52076	-5.12330	0.39746
z	-2.34243	1.16891	-1.17352
μ [Debye]			5.77015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90857025	Eh
Final Single Point Energy	-1762.93213834
CPCM Dielectric	-0.04216761	Eh
Nuclear Repulsion	2017.77647875	Eh
Dispersion correction	-0.023568095	Eh

Report data

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