fenhexamid_CONF2_gas

Title:	fenhexamid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437618
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_CONF2_gas
Cl	1.426118	-1.907053	0.837955
Cl	4.372403	-0.955913	1.012346
O	-1.578204	1.777904	-1.230780
O	4.798277	1.819611	0.008974
N	-0.466666	0.051369	-0.264343
C	-2.865771	-0.174334	-0.609600
C	-3.186309	-0.323690	0.893919
C	-4.019105	0.570566	-1.300217
C	-4.548021	-0.961665	1.150155
C	-5.382399	-0.063587	-1.040121
C	-5.661816	-0.191962	0.451876
C	-2.651305	-1.544696	-1.269968
C	-1.587741	0.667942	-0.749485
C	0.843345	0.520896	-0.217298
C	1.835983	-0.319210	0.294721
C	1.237143	1.789299	-0.649595
C	3.160148	0.096070	0.377659
C	2.552922	2.195184	-0.566267
C	3.538672	1.364627	-0.051037
H	-3.169779	0.668925	1.356551
H	-2.410436	-0.906479	1.399615
H	-3.828820	0.629268	-2.374437
H	-4.040429	1.602333	-0.943066
H	-4.728163	-0.997945	2.226948
H	-4.546972	-2.001827	0.810227
H	-5.450088	-1.048518	-1.512506
H	-6.152840	0.546182	-1.517023
H	-6.624348	-0.679797	0.621033
H	-5.739283	0.807949	0.892014
H	-3.578555	-2.113688	-1.311099
H	-2.293782	-1.436280	-2.294858
H	-1.934447	-2.173006	-0.736618
H	-0.597613	-0.871672	0.113930
H	0.502050	2.463337	-1.054865
H	2.832250	3.182994	-0.906925
H	5.380445	1.150825	0.385523

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	1.727524
Cl2	C17	1.725995
O3	C13	1.209856
O4	H36	0.963319
O4	C19	1.340603
N5	C13	1.368333
N5	C14	1.392407
N5	H33	1.006103
C6	C8	1.536882
C6	C12	1.536221
C6	C7	1.544546
C6	C13	1.536996
C7	H21	1.094235
C7	C9	1.525427
C7	H20	1.095256
C8	H23	1.092042
C8	H22	1.092521
C8	C10	1.525900
C9	C11	1.523344
C9	H25	1.094298
C9	H24	1.092360
C10	C11	1.523355
C10	H27	1.092169
C10	H26	1.094449
C11	H29	1.095237
C11	H28	1.092275
C12	H31	1.090860
C12	H30	1.088686
C12	H32	1.092301
C14	C15	1.397595
C14	C16	1.396712
C15	C17	1.390233
C16	C18	1.379478
C16	H34	1.076537
C17	C19	1.391509
C18	C19	1.388161
C18	H35	1.081592

Total SCF energy

	Value	Units
Total Energy	-1669.46064006	Eh
Nuclear Repulsion	1715.12976586	Eh
Electronic Energy	-3384.59040593	Eh
One Electron Energy	-5698.14352046	Eh
Two Electron Energy	2313.55311453	Eh
Potential Energy	-3334.29913533	Eh
Kinetic Energy	1664.83849527	Eh
Virial Ratio	2.00277633
Dispersion correction	-0.017767974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.37478	51.00507	-0.36972
y	2.82969	-3.65635	-0.82665
z	-6.96119	7.32603	0.36483
μ [Debye]			2.48154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.46064006	Eh
Final Single Point Energy	-1669.47840804
Nuclear Repulsion	1715.12976586	Eh
Dispersion correction	-0.017767974	Eh

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