etobenzanid_CONF1_water

Title:	etobenzanid_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379468
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_CONF1_water
Cl	-3.002064	-1.916234	0.001320
Cl	-6.034972	-1.318749	0.177630
O	4.824708	-1.293353	-0.383423
O	6.463236	0.377195	-0.368144
O	-0.268334	2.481345	-0.288988
N	-1.266986	0.445647	-0.059439
C	1.122823	0.571186	-0.236546
C	3.653985	-0.621387	-0.364781
C	-2.614933	0.772287	0.037101
C	2.186464	1.211306	-0.866102
C	1.353644	-0.676374	0.346453
C	-0.188413	1.266726	-0.193607
C	3.440912	0.631018	-0.940208
C	2.601058	-1.262753	0.288312
C	-3.546550	-0.278307	0.067457
C	-3.099224	2.079087	0.111304
C	5.954822	-0.729354	-1.022740
C	-4.907992	-0.016903	0.152935
C	-4.459373	2.318770	0.199165
C	-5.376865	1.284004	0.216702
C	7.222325	0.121765	0.809550
C	6.386020	-0.052810	2.061395
H	2.040925	2.182305	-1.320188
H	0.573462	-1.203855	0.880964
H	4.226241	1.172716	-1.446571
H	2.768159	-2.226029	0.752388
H	-1.066860	-0.542218	-0.099618
H	-2.420159	2.913451	0.099058
H	6.678508	-1.548524	-1.063593
H	5.701871	-0.421656	-2.040701
H	-4.809427	3.340311	0.253502
H	-6.437566	1.480429	0.280915
H	7.866253	-0.751636	0.655128
H	7.876042	0.987484	0.925103
H	7.041271	-0.030907	2.932770
H	5.848447	-0.999326	2.081072
H	5.665427	0.758168	2.171746

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	1.727323
Cl2	C18	1.722062
O3	C8	1.349992
O3	C17	1.415620
O4	C21	1.424227
O4	C17	1.382545
O5	C12	1.220977
N6	C9	1.390315
N6	H27	1.008733
N6	C12	1.362164
C7	C11	1.396271
C7	C12	1.484911
C7	C10	1.391915
C8	C14	1.395183
C8	C13	1.394645
C9	C16	1.395625
C9	C15	1.404485
C10	H23	1.081765
C10	C13	1.384148
C11	H24	1.082877
C11	C14	1.379588
C13	H25	1.080084
C14	H26	1.082215
C15	C18	1.388943
C16	C19	1.383898
C16	H28	1.075845
C17	H29	1.093814
C17	H30	1.093118
C18	C20	1.384293
C19	C20	1.383055
C19	H31	1.081220
C20	H32	1.080645
C21	C22	1.515585
C21	H34	1.090948
C21	H33	1.096047
C22	H35	1.090471
C22	H37	1.090466
C22	H36	1.088699

Solvation input


CPCM Dielectric	-0.03030937Eh
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	-1819.68175055	Eh
Nuclear Repulsion	1928.76331936	Eh
Electronic Energy	-3748.44506991	Eh
One Electron Energy	-6328.77993414	Eh
Two Electron Energy	2580.33486423	Eh
Potential Energy	-3634.20049580	Eh
Kinetic Energy	1814.51874526	Eh
Virial Ratio	2.00284539
Dispersion correction	-0.016370651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.37338	-49.93656	1.43682
y	9.12077	-10.16015	-1.03938
z	4.42688	-4.26995	0.15693
μ [Debye]			4.52510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68175055	Eh
Final Single Point Energy	-1819.6981212
CPCM Dielectric	-0.03030937	Eh
Nuclear Repulsion	1928.76331936	Eh
Dispersion correction	-0.016370651	Eh

Report data

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