fenoxanil_CONF47_water

Title:	fenoxanil_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399948
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_CONF47_water
Cl	1.534069	-2.363414	-1.764411
Cl	3.966759	2.331411	-0.813819
O	0.391090	-2.011256	0.825586
O	-1.872448	-0.061343	2.666468
N	-1.836337	-0.467533	0.440156
N	-1.282743	2.798948	1.003955
C	-2.554800	0.724704	0.009745
C	-2.439838	0.808478	-1.540530
C	-4.003772	0.742377	0.497543
C	-2.924547	2.140620	-2.097001
C	-3.172808	-0.338900	-2.228788
C	-1.471489	-0.706517	1.708703
C	-0.512061	-1.879270	1.913956
C	-1.846468	1.889861	0.578032
C	-1.270982	-3.185649	2.030707
C	1.216802	-0.985057	0.530340
C	1.845625	-1.029660	-0.716172
C	1.466184	0.104996	1.356602
C	2.697907	-0.024385	-1.131812
C	2.310211	1.126403	0.945926
C	2.918698	1.056752	-0.293102
H	-1.371436	0.719729	-1.766440
H	-1.415275	-1.024680	-0.290565
H	-4.521805	-0.147548	0.146112
H	-4.060061	0.764442	1.582189
H	-4.525481	1.618813	0.117190
H	-2.760059	2.158459	-3.174234
H	-3.991590	2.289766	-1.929765
H	-2.390447	2.993106	-1.677340
H	-2.950965	-0.311601	-3.295614
H	-2.878940	-1.325064	-1.868334
H	-4.253826	-0.249639	-2.119085
H	0.029496	-1.690787	2.845710
H	-0.585058	-4.002600	2.250920
H	-1.813482	-3.418885	1.114870
H	-1.987741	-3.122350	2.848124
H	1.017486	0.183051	2.337168
H	3.171347	-0.083040	-2.102013
H	2.484551	1.966717	1.602970

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	1.724753
Cl2	C21	1.730414
O3	C13	1.420441
O3	C16	1.349835
O4	C12	1.222428
N5	C12	1.341432
N5	C7	1.457008
N5	H23	1.010772
N6	C14	1.151362
C7	C8	1.556787
C7	C9	1.528980
C7	C14	1.477253
C8	C10	1.522894
C8	C11	1.525589
C8	H22	1.095625
C9	H26	1.088572
C9	H25	1.086330
C9	H24	1.088039
C10	H27	1.089865
C10	H28	1.090318
C10	H29	1.090005
C11	H30	1.089990
C11	H32	1.090230
C11	H31	1.090323
C12	C13	1.529046
C13	H33	1.094064
C13	C15	1.515328
C15	H34	1.089217
C15	H35	1.089708
C15	H36	1.089000
C16	C17	1.396854
C16	C18	1.390365
C17	C19	1.381926
C18	C20	1.387195
C18	H37	1.081172
C19	H38	1.081146
C19	C21	1.386016
C20	H39	1.080846
C20	C21	1.382135

Solvation input


CPCM Dielectric	-0.04029829Eh
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	-1762.90645768	Eh
Nuclear Repulsion	2036.72258627	Eh
Electronic Energy	-3799.62904395	Eh
One Electron Energy	-6465.11944879	Eh
Two Electron Energy	2665.49040484	Eh
Potential Energy	-3520.74413102	Eh
Kinetic Energy	1757.83767334	Eh
Virial Ratio	2.00288353
Dispersion correction	-0.023358592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.26616	36.91317	-1.35300
y	-2.53443	0.42745	-2.10698
z	0.34768	-1.89590	-1.54822
μ [Debye]			7.48297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90645768	Eh
Final Single Point Energy	-1762.92981627
CPCM Dielectric	-0.04029829	Eh
Nuclear Repulsion	2036.72258627	Eh
Dispersion correction	-0.023358592	Eh

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