clomeprop_CONF33_gas

Title:	clomeprop_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244649
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF33_gas
Cl	-2.568039	-2.656467	0.260936
Cl	-4.388778	2.369474	-0.615775
O	-0.066566	-1.304281	0.844613
O	2.284386	-1.114984	-1.782837
N	2.375923	-0.283110	0.345454
C	0.667527	-1.905958	-0.221888
C	-1.059787	-0.453706	0.475955
C	1.855072	-1.041312	-0.654714
C	1.155553	-3.263686	0.248310
C	-3.398741	-0.124838	-0.167026
C	-2.326373	-0.949233	0.177986
C	-0.847739	0.914358	0.419481
C	3.460472	0.599942	0.318389
C	-3.138505	1.245031	-0.204930
C	-1.886291	1.761808	0.084945
C	-4.738599	-0.719514	-0.470813
C	4.244243	0.836978	-0.809896
C	3.748627	1.278907	1.503296
C	5.290946	1.743546	-0.731676
C	4.796976	2.178556	1.564651
C	5.577395	2.418917	0.443847
H	0.032350	-2.026937	-1.104597
H	1.790133	-3.175140	1.130411
H	1.734149	-3.743487	-0.539231
H	0.309685	-3.902806	0.494491
H	1.899978	-0.352680	1.231601
H	0.129362	1.321980	0.639144
H	-1.721826	2.828816	0.042738
H	-5.122488	-1.268892	0.388937
H	-4.670349	-1.425988	-1.298036
H	-5.467748	0.038890	-0.736616
H	4.042880	0.324896	-1.736132
H	3.146932	1.100469	2.387930
H	5.891956	1.919527	-1.614139
H	5.002227	2.692652	2.494259
H	6.397856	3.121925	0.487600

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	1.726248
Cl2	C14	1.730996
O3	C6	1.427702
O3	C7	1.358630
O4	C8	1.209297
N5	C13	1.398842
N5	C8	1.358857
N5	H26	1.008276
C6	C8	1.531409
C6	C9	1.517459
C6	H22	1.094194
C7	C11	1.392326
C7	C12	1.385551
C9	H23	1.090245
C9	H24	1.088670
C9	H25	1.088381
C10	C16	1.497046
C10	C11	1.395935
C10	C14	1.394884
C12	C15	1.381548
C12	H27	1.081265
C13	C18	1.395719
C13	C17	1.394098
C14	C15	1.385325
C15	H28	1.080433
C16	H29	1.090118
C16	H30	1.089982
C16	H31	1.085120
C17	C19	1.386929
C17	H32	1.077352
C18	C20	1.382812
C18	H33	1.084645
C19	C21	1.385653
C19	H34	1.082092
C20	C21	1.386733
C20	H35	1.081940
C21	H36	1.081338

Total SCF energy

	Value	Units
Total Energy	-1744.44200385	Eh
Nuclear Repulsion	1869.75734959	Eh
Electronic Energy	-3614.19935344	Eh
One Electron Energy	-6107.01097318	Eh
Two Electron Energy	2492.81161974	Eh
Potential Energy	-3484.01503161	Eh
Kinetic Energy	1739.57302776	Eh
Virial Ratio	2.00279895
Dispersion correction	-0.017701061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.07079	-22.17497	-0.10418
y	-2.00179	2.09236	0.09057
z	2.47730	-1.62353	0.85376
μ [Debye]			2.19828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.44200385	Eh
Nuclear Repulsion	1869.75734959	Eh
Dispersion correction	-0.017701061	Eh

Report data

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