clomeprop_CONF12_gas

Title:	clomeprop_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377919
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_CONF12_gas
Cl	-1.136428	-1.094902	2.142312
Cl	-4.101620	2.291491	-0.880018
O	-0.328109	-2.138067	-0.336041
O	2.455383	-1.077752	-2.225692
N	1.932989	-0.691994	-0.031924
C	0.708696	-2.379680	-1.270403
C	-1.164423	-1.095210	-0.529047
C	1.786945	-1.289799	-1.239593
C	1.317690	-3.726999	-0.926430
C	-2.608457	0.554482	0.558155
C	-1.692101	-0.492303	0.616463
C	-1.539700	-0.612628	-1.772594
C	2.821678	0.318894	0.353105
C	-2.968390	0.994873	-0.717471
C	-2.442220	0.432068	-1.863206
C	-3.189406	1.205776	1.774279
C	3.870223	0.778476	-0.441372
C	2.629774	0.871749	1.620043
C	4.704789	1.774088	0.045031
C	3.473395	1.860908	2.091029
C	4.519589	2.320545	1.304671
H	0.328725	-2.417631	-2.295251
H	1.724631	-3.734262	0.084632
H	2.123512	-3.953912	-1.622114
H	0.568166	-4.513778	-1.001983
H	1.290035	-0.983115	0.689083
H	-1.146466	-1.041877	-2.682886
H	-2.737455	0.805295	-2.833455
H	-4.276086	1.116529	1.774186
H	-2.956796	2.270868	1.787602
H	-2.817162	0.768421	2.694837
H	4.035680	0.370081	-1.424545
H	1.807651	0.527324	2.238138
H	5.515963	2.123697	-0.580142
H	3.307774	2.275543	3.076579
H	5.180499	3.094785	1.669920

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	1.732083
Cl2	C14	1.729697
O3	C7	1.350638
O3	C6	1.416465
O4	C8	1.210027
N5	H26	1.008956
N5	C13	1.399968
N5	C8	1.355420
C6	H22	1.093678
C6	C9	1.518045
C6	C8	1.533431
C7	C11	1.397903
C7	C12	1.385687
C9	H23	1.089908
C9	H24	1.088492
C9	H25	1.089273
C10	C14	1.396681
C10	C16	1.496878
C10	C11	1.392432
C12	C15	1.383525
C12	H27	1.080518
C13	C18	1.395567
C13	C17	1.393505
C14	C15	1.380693
C15	H28	1.080669
C16	H29	1.090339
C16	H30	1.090278
C16	H31	1.085022
C17	C19	1.387203
C17	H32	1.077400
C18	H33	1.084692
C18	C20	1.382736
C19	H34	1.082160
C19	C21	1.385499
C20	H35	1.081971
C20	C21	1.387136
C21	H36	1.081507

Total SCF energy

	Value	Units
Total Energy	-1744.44469079	Eh
Nuclear Repulsion	1916.70876935	Eh
Electronic Energy	-3661.15346014	Eh
One Electron Energy	-6200.86465014	Eh
Two Electron Energy	2539.71118999	Eh
Potential Energy	-3484.01108203	Eh
Kinetic Energy	1739.56639124	Eh
Virial Ratio	2.00280432
Dispersion correction	-0.018240651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.91974	-18.29063	-0.37089
y	-4.61069	4.27623	-0.33446
z	-0.25981	0.72461	0.46480
μ [Debye]			1.73413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.44469079	Eh
Final Single Point Energy	-1744.46293144
Nuclear Repulsion	1916.70876935	Eh
Dispersion correction	-0.018240651	Eh

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