etobenzanid_CONF19_gas

Title:	etobenzanid_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379530
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF19_gas
Cl	-2.439557	-1.842472	0.335406
Cl	-5.540259	-1.921871	0.315413
O	5.097995	0.566218	-0.027804
O	5.301536	-1.654599	0.654765
O	-0.712622	2.935171	-0.701662
N	-1.262357	0.798672	-0.115822
C	1.049668	1.437319	-0.214987
C	3.768679	0.796462	-0.031867
C	-2.649959	0.821271	-0.136202
C	1.999528	2.145600	-0.950163
C	1.492220	0.428646	0.632516
C	-0.381316	1.821295	-0.363718
C	3.336953	1.825271	-0.869879
C	2.834935	0.098442	0.729579
C	-3.333223	-0.387753	0.070417
C	-3.404190	1.977308	-0.341515
C	5.649404	-0.343407	0.892824
C	-4.720798	-0.431511	0.065953
C	-4.785967	1.914240	-0.339231
C	-5.457725	0.722445	-0.139165
C	5.831485	-2.242749	-0.522424
C	7.288014	-2.642767	-0.379347
H	1.678923	2.951928	-1.595617
H	0.796860	-0.114184	1.262070
H	4.067512	2.370928	-1.452435
H	3.122594	-0.711825	1.382602
H	-0.854047	-0.113601	0.005162
H	-2.907826	2.917816	-0.508409
H	6.727991	-0.168020	0.824400
H	5.317109	-0.112403	1.910170
H	-5.350997	2.822010	-0.500998
H	-6.537096	0.678906	-0.141271
H	5.220031	-3.127397	-0.702405
H	5.697211	-1.583621	-1.386020
H	7.947533	-1.784477	-0.246022
H	7.617669	-3.161326	-1.279884
H	7.430127	-3.315170	0.466359

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	1.727734
Cl2	C18	1.718988
O3	C17	1.406778
O3	C8	1.349114
O4	C17	1.377283
O4	C21	1.418640
O5	C12	1.210244
N6	C9	1.387936
N6	C12	1.372386
N6	H27	1.006775
C7	C12	1.489051
C7	C11	1.389797
C7	C10	1.394410
C8	C13	1.395385
C8	C14	1.392447
C9	C16	1.395507
C9	C15	1.404023
C10	H23	1.081463
C10	C13	1.377593
C11	H24	1.083757
C11	C14	1.386124
C13	H25	1.082049
C14	H26	1.079685
C15	C18	1.388272
C16	C19	1.383217
C16	H28	1.076469
C17	H30	1.094886
C17	H29	1.094894
C18	C20	1.384467
C19	H31	1.081422
C19	C20	1.382628
C20	H32	1.080251
C21	C22	1.517222
C21	H34	1.094659
C21	H33	1.090354
C22	H37	1.089743
C22	H35	1.090597
C22	H36	1.090203

Total SCF energy

	Value	Units
Total Energy	-1819.67009792	Eh
Nuclear Repulsion	1926.65937923	Eh
Electronic Energy	-3746.32947716	Eh
One Electron Energy	-6323.95774620	Eh
Two Electron Energy	2577.62826904	Eh
Potential Energy	-3634.24692207	Eh
Kinetic Energy	1814.57682415	Eh
Virial Ratio	2.00280687
Dispersion correction	-0.015751211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.45036	-47.10432	1.34603
y	2.77941	-3.38457	-0.60517
z	-2.56465	2.64275	0.07810
μ [Debye]			3.75648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67009792	Eh
Final Single Point Energy	-1819.68584914
Nuclear Repulsion	1926.65937923	Eh
Dispersion correction	-0.015751211	Eh

Report data

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