Fenhexamid_CONF9_gas

Title:	Fenhexamid_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459304
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Fenhexamid_CONF9_gas
Cl	-1.178203	-1.552377	-1.386571
Cl	-4.092065	-0.419805	-1.392190
O	1.308892	0.894643	-0.696044
O	-4.622591	1.446745	0.856365
N	0.549121	-0.566170	0.831831
C	2.823607	-0.876376	-0.036286
C	3.908286	-0.069884	-0.762500
C	3.330799	-1.210499	1.375965
C	4.379512	1.160329	0.007314
C	3.738952	0.029480	2.162568
C	4.822569	0.805225	1.421820
C	2.548331	-2.170914	-0.813308
C	1.515286	-0.076654	-0.009540
C	-0.764135	-0.058580	0.812184
C	-1.667118	-0.445993	-0.174276
C	-1.190264	0.838168	1.780549
C	-2.963304	0.052221	-0.175342
C	-2.478177	1.334195	1.791168
C	-3.383730	0.946600	0.810837
H	3.556868	0.217996	-1.754200
H	4.761874	-0.740010	-0.916576
H	4.202633	-1.864881	1.265849
H	2.603637	-1.801879	1.941381
H	3.578864	1.901405	0.042399
H	5.204199	1.628598	-0.535265
H	4.091652	-0.262981	3.154326
H	2.867412	0.672403	2.324332
H	5.731271	0.194589	1.378578
H	5.086432	1.709647	1.974702
H	3.468057	-2.750434	-0.907469
H	1.810214	-2.805634	-0.319690
H	2.181777	-1.959303	-1.818223
H	0.706250	-1.441814	1.301843
H	-0.484498	1.151446	2.537551
H	-2.798993	2.032317	2.551821
H	-5.146617	1.117370	0.117323

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	1.712537
Cl2	C17	1.725581
O3	C13	1.207189
O4	C19	1.336785
O4	H36	0.963989
N5	H33	1.006158
N5	C14	1.408075
N5	C13	1.371498
C6	C12	1.534721
C6	C7	1.534387
C6	C8	1.537314
C6	C13	1.533615
C7	H21	1.096093
C7	C9	1.525808
C7	H20	1.090797
C8	C10	1.524100
C8	H22	1.095644
C8	H23	1.094619
C9	H25	1.092601
C9	H24	1.091541
C9	C11	1.524213
C10	C11	1.524701
C10	H27	1.095034
C10	H26	1.092481
C11	H28	1.095667
C11	H29	1.092374
C12	H30	1.091149
C12	H31	1.091487
C12	H32	1.090411
C14	C15	1.392326
C14	C16	1.386894
C15	C17	1.388638
C16	C18	1.380172
C16	H34	1.081342
C17	C19	1.396145
C18	H35	1.081152
C18	C19	1.389714

Total SCF energy

	Value	Units
Total Energy	-1669.45670744	Eh
Nuclear Repulsion	1758.46945465	Eh
Electronic Energy	-3427.92616209	Eh
One Electron Energy	-5785.39805654	Eh
Two Electron Energy	2357.47189445	Eh
Potential Energy	-3334.32321404	Eh
Kinetic Energy	1664.86650660	Eh
Virial Ratio	2.00275710
Dispersion correction	-0.019260063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.53985	-46.40223	0.13762
y	1.63763	-2.41283	-0.77519
z	14.14525	-13.21899	0.92627
μ [Debye]			3.08997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.45670744	Eh
Final Single Point Energy	-1669.4759675
Nuclear Repulsion	1758.46945465	Eh
Dispersion correction	-0.019260063	Eh

Report data

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