clomeprop_CONF29_gas

Title:	clomeprop_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377916
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF29_gas
Cl	-0.704113	1.494981	-0.633359
Cl	-5.739968	-0.311096	0.238235
O	0.055315	-1.095264	0.466653
O	2.890972	-1.343718	-1.636213
N	2.437464	-0.091030	0.218969
C	0.707205	-1.512438	-0.736442
C	-1.284918	-0.909429	0.390704
C	2.139682	-0.973658	-0.760968
C	0.692944	-3.023970	-0.866814
C	-3.185064	0.520358	-0.187191
C	-1.812289	0.277030	-0.112352
C	-2.152517	-1.886628	0.850713
C	3.640979	0.576172	0.467895
C	-4.019470	-0.495504	0.280081
C	-3.517259	-1.678980	0.798595
C	-3.690725	1.816491	-0.739777
C	3.669095	1.426168	1.574767
C	4.788905	0.437293	-0.311387
C	4.817845	2.122665	1.901848
C	5.933279	1.142148	0.031279
C	5.962412	1.984440	1.130944
H	0.202351	-1.069430	-1.603618
H	1.185444	-3.496912	-0.017178
H	1.211178	-3.325013	-1.774329
H	-0.330816	-3.393840	-0.926794
H	1.685250	0.112593	0.858137
H	-1.750590	-2.802563	1.262466
H	-4.196402	-2.438264	1.159270
H	-4.775119	1.855280	-0.756945
H	-3.332014	1.970512	-1.757626
H	-3.333490	2.656862	-0.143945
H	2.781911	1.543045	2.187158
H	4.793864	-0.210764	-1.171787
H	4.816240	2.774392	2.765544
H	6.817719	1.025002	-0.581230
H	6.863432	2.526046	1.384581

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	C11	1.727109
Cl2	C14	1.730858
O3	C6	1.430536
O3	C7	1.355185
O4	C8	1.211377
N5	C13	1.398417
N5	H26	1.007881
N5	C8	1.352029
C6	C8	1.530646
C6	H22	1.096872
C6	C9	1.517211
C7	C12	1.385371
C7	C11	1.392433
C9	H25	1.090177
C9	H24	1.087555
C9	H23	1.090005
C10	C14	1.395189
C10	C11	1.396181
C10	C16	1.496999
C12	H27	1.081676
C12	C15	1.381432
C13	C17	1.395869
C13	C18	1.394382
C14	C15	1.386250
C15	H28	1.080664
C16	H30	1.090143
C16	H29	1.085223
C16	H31	1.090347
C17	H32	1.084333
C17	C19	1.382648
C18	H33	1.077168
C18	C20	1.387023
C19	H34	1.081999
C19	C21	1.386879
C20	H35	1.082185
C20	C21	1.385485
C21	H36	1.081437

Total SCF energy

	Value	Units
Total Energy	-1744.44390754	Eh
Nuclear Repulsion	1866.23652082	Eh
Electronic Energy	-3610.68042837	Eh
One Electron Energy	-6100.04082635	Eh
Two Electron Energy	2489.36039798	Eh
Potential Energy	-3484.01561178	Eh
Kinetic Energy	1739.57170423	Eh
Virial Ratio	2.00280081
Dispersion correction	-0.017379739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.93041	-20.78993	-0.85952
y	-3.66117	3.68773	0.02656
z	0.78586	-0.16283	0.62303
μ [Debye]			2.69914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.44390754	Eh
Final Single Point Energy	-1744.46128728
Nuclear Repulsion	1866.23652082	Eh
Dispersion correction	-0.017379739	Eh

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