etobenzanid_CONF11_water

Title:	etobenzanid_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379464
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_CONF11_water
Cl	-2.663802	-1.880753	0.264241
Cl	-5.711430	-1.621050	0.739396
O	5.000697	-0.225067	-1.180810
O	5.602964	-1.333949	0.784992
O	-0.544901	2.732054	-0.802090
N	-1.277221	0.623077	-0.345050
C	1.061440	1.001252	-0.747770
C	3.707356	0.114548	-0.991246
C	-2.637255	0.807298	-0.120569
C	1.496792	-0.145367	-0.088866
C	1.981786	1.705494	-1.526638
C	-0.315707	1.545058	-0.628627
C	2.804622	-0.590547	-0.198164
C	3.282145	1.266866	-1.655211
C	-3.411897	-0.327343	0.171946
C	-3.280509	2.044950	-0.166366
C	5.514497	-1.405797	-0.592734
C	-4.777955	-0.216398	0.394628
C	-4.641940	2.135678	0.067623
C	-5.405393	1.016343	0.345094
C	6.605899	-0.453760	1.282408
C	6.671423	-0.601618	2.781953
H	0.838465	-0.706079	0.563012
H	1.678889	2.602692	-2.049770
H	3.089850	-1.473053	0.354907
H	3.981267	1.815336	-2.273277
H	-0.969191	-0.338148	-0.337193
H	-2.725914	2.940379	-0.386017
H	4.880515	-2.262357	-0.835771
H	6.494830	-1.535378	-1.060364
H	-5.117445	3.105947	0.028381
H	-6.468501	1.095250	0.522360
H	7.572676	-0.699235	0.827971
H	6.376705	0.583715	1.020261
H	7.422945	0.078368	3.182348
H	6.947069	-1.614788	3.075539
H	5.718478	-0.352921	3.249627

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	1.726629
Cl2	C18	1.721420
O3	C8	1.350557
O3	C17	1.415608
O4	C21	1.424091
O4	C17	1.382432
O5	C12	1.221302
N6	H27	1.009405
N6	C9	1.390691
N6	C12	1.361974
C7	C12	1.485414
C7	C10	1.392272
C7	C11	1.396291
C8	C14	1.396242
C8	C13	1.393222
C9	C15	1.404651
C9	C16	1.395584
C10	H23	1.082930
C10	C13	1.385839
C11	H24	1.081840
C11	C14	1.378354
C13	H25	1.079842
C14	H26	1.082403
C15	C18	1.388528
C16	H28	1.075925
C16	C19	1.384369
C17	H30	1.093856
C17	H29	1.093021
C18	C20	1.384118
C19	H31	1.081234
C19	C20	1.383026
C20	H32	1.080670
C21	H34	1.094352
C21	C22	1.508241
C21	H33	1.096097
C22	H36	1.090269
C22	H35	1.089717
C22	H37	1.090263

Solvation input


CPCM Dielectric	-0.02991273Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68351523	Eh
Nuclear Repulsion	1923.25821261	Eh
Electronic Energy	-3742.94172783	Eh
One Electron Energy	-6317.65594811	Eh
Two Electron Energy	2574.71422028	Eh
Potential Energy	-3634.19979795	Eh
Kinetic Energy	1814.51628272	Eh
Virial Ratio	2.00284772
Dispersion correction	-0.015570106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.98050	-47.54971	1.43079
y	7.71135	-8.68730	-0.97595
z	4.23828	-4.06490	0.17338
μ [Debye]			4.42426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68351523	Eh
Final Single Point Energy	-1819.69908533
CPCM Dielectric	-0.02991273	Eh
Nuclear Repulsion	1923.25821261	Eh
Dispersion correction	-0.015570106	Eh

Report data

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