fenhexamid_CONF11_gas

Title:	fenhexamid_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437619
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_CONF11_gas
Cl	1.197315	-1.329579	1.624126
Cl	4.186502	-0.730070	0.919483
O	-1.002008	-0.917660	-1.043797
O	4.533020	1.750651	-0.672274
N	-0.764650	0.646034	0.550513
C	-2.880040	-0.600145	0.448063
C	-3.643307	0.679420	0.825714
C	-3.706346	-1.360553	-0.597771
C	-3.961066	1.552893	-0.382107
C	-4.078630	-0.515157	-1.812296
C	-4.778518	0.778010	-1.409568
C	-2.687182	-1.480858	1.689264
C	-1.480345	-0.316166	-0.112556
C	0.586149	0.900924	0.248320
C	1.595128	0.049143	0.689725
C	0.941831	2.016167	-0.496163
C	2.923227	0.318839	0.385462
C	2.259625	2.297860	-0.794259
C	3.269415	1.447869	-0.359580
H	-3.120851	1.257932	1.594926
H	-4.582192	0.372251	1.299404
H	-4.624394	-1.699481	-0.103966
H	-3.172922	-2.258178	-0.912737
H	-3.031343	1.906743	-0.840049
H	-4.503005	2.445303	-0.060428
H	-4.724666	-1.098522	-2.472454
H	-3.180118	-0.288742	-2.390311
H	-5.760020	0.545787	-0.981870
H	-4.965511	1.397618	-2.289548
H	-2.125918	-0.971678	2.474586
H	-3.657465	-1.758939	2.104070
H	-2.152866	-2.398928	1.442805
H	-1.153197	1.074671	1.373026
H	0.156543	2.669548	-0.851353
H	2.524162	3.169952	-1.376004
H	5.134672	1.079963	-0.329196

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	1.712377
Cl2	C17	1.726630
O3	C13	1.207398
O4	C19	1.336470
O4	H36	0.964111
N5	C14	1.407461
N5	C13	1.370295
N5	H33	1.005597
C6	C8	1.534526
C6	C12	1.534089
C6	C7	1.537037
C6	C13	1.534302
C7	H21	1.095555
C7	C9	1.524060
C7	H20	1.095136
C8	H22	1.096142
C8	C10	1.525897
C8	H23	1.090631
C9	H25	1.092507
C9	C11	1.524581
C9	H24	1.095128
C10	H27	1.092103
C10	H26	1.092468
C10	C11	1.524570
C11	H29	1.092358
C11	H28	1.095536
C12	H32	1.090453
C12	H31	1.091257
C12	H30	1.091335
C14	C16	1.387275
C14	C15	1.392267
C15	C17	1.388942
C16	H34	1.081547
C16	C18	1.380142
C17	C19	1.396296
C18	H35	1.081181
C18	C19	1.389643

Total SCF energy

	Value	Units
Total Energy	-1669.45691788	Eh
Nuclear Repulsion	1759.06027459	Eh
Electronic Energy	-3428.51719247	Eh
One Electron Energy	-5786.59084469	Eh
Two Electron Energy	2358.07365222	Eh
Potential Energy	-3334.31761586	Eh
Kinetic Energy	1664.86069798	Eh
Virial Ratio	2.00276072
Dispersion correction	-0.019274627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.70553	47.24799	-0.45754
y	6.82721	-5.93967	0.88754
z	-7.72215	8.48043	0.75827
μ [Debye]			3.18695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.45691788	Eh
Final Single Point Energy	-1669.47619251
Nuclear Repulsion	1759.06027459	Eh
Dispersion correction	-0.019274627	Eh

Report data

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