Fenhexamid_CONF1_water

Title:	Fenhexamid_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419872
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Fenhexamid_CONF1_water
Cl	-1.414823	-2.100881	-0.174469
Cl	-4.305488	-1.107153	0.220874
O	1.880595	1.880835	-0.617046
O	-4.552082	1.883583	0.347884
N	0.641817	-0.002428	-0.376741
C	3.038672	-0.239393	-0.756079
C	4.325684	0.579161	-0.584686
C	3.087514	-1.413743	0.236208
C	4.584673	1.026844	0.851095
C	3.285362	-0.961624	1.677617
C	4.567396	-0.150198	1.818878
C	2.964907	-0.777391	-2.191264
C	1.814153	0.663330	-0.556907
C	-0.648174	0.500895	-0.204958
C	-1.710352	-0.402694	-0.091864
C	-0.959345	1.859490	-0.123395
C	-3.019329	0.033450	0.090888
C	-2.258388	2.288676	0.059902
C	-3.312115	1.392037	0.170463
H	4.328500	1.435727	-1.261244
H	5.152485	-0.062552	-0.905692
H	3.935084	-2.040892	-0.058513
H	2.213241	-2.066027	0.149842
H	3.838470	1.762579	1.160459
H	5.550571	1.535050	0.898236
H	3.316813	-1.835352	2.332162
H	2.430055	-0.362139	2.007220
H	5.425237	-0.799771	1.615887
H	4.680407	0.204348	2.845976
H	3.852978	-1.374432	-2.402330
H	2.093568	-1.415780	-2.346183
H	2.926710	0.032587	-2.921407
H	0.712543	-1.008256	-0.391182
H	-0.183867	2.601073	-0.201466
H	-2.463709	3.349291	0.119038
H	-5.215489	1.183860	0.400353

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	C15	1.725688
Cl2	C17	1.723971
O3	C13	1.220799
O4	C19	1.345591
O4	H36	0.965647
N5	C13	1.360171
N5	H33	1.008415
N5	C14	1.395321
C6	C8	1.538219
C6	C12	1.534483
C6	C7	1.534864
C6	C13	1.534283
C7	C9	1.526094
C7	H20	1.091533
C7	H21	1.094733
C8	C10	1.523554
C8	H22	1.094784
C8	H23	1.094206
C9	C11	1.523919
C9	H24	1.092626
C9	H25	1.092453
C10	H27	1.095249
C10	C11	1.523804
C10	H26	1.092163
C11	H29	1.092431
C11	H28	1.095008
C12	H30	1.090723
C12	H32	1.091161
C12	H31	1.091225
C14	C15	1.399102
C14	C16	1.396159
C15	C17	1.391776
C16	H34	1.075828
C16	C18	1.380330
C17	C19	1.392054
C18	H35	1.081923
C18	C19	1.387993

Solvation input


CPCM Dielectric	-0.02370348Eh
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	-1669.47152330	Eh
Nuclear Repulsion	1738.79037853	Eh
Electronic Energy	-3408.26190183	Eh
One Electron Energy	-5745.62810149	Eh
Two Electron Energy	2337.36619966	Eh
Potential Energy	-3334.25795965	Eh
Kinetic Energy	1664.78643635	Eh
Virial Ratio	2.00281423
Dispersion correction	-0.018328936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.79220	-47.68614	0.10606
y	5.41096	-6.97098	-1.56002
z	1.00234	-0.90512	0.09722
μ [Debye]			3.98209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.4715233	Eh
Final Single Point Energy	-1669.48985224
CPCM Dielectric	-0.02370348	Eh
Nuclear Repulsion	1738.79037853	Eh
Dispersion correction	-0.018328936	Eh

Report data

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