etobenzanid_CONF12_octanol

Title:	etobenzanid_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379509
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_CONF12_octanol
Cl	-2.343560	-1.832066	0.400013
Cl	-5.437878	-1.936336	0.524914
O	5.147073	0.607335	-0.529553
O	5.358318	-1.681273	-0.130193
O	-0.688794	3.005444	-0.507362
N	-1.206902	0.810913	-0.166500
C	1.088732	1.448310	-0.451969
C	3.814814	0.810013	-0.537349
C	-2.595414	0.822318	-0.118877
C	1.518683	0.199354	-0.890776
C	2.052645	2.387825	-0.082413
C	-0.342644	1.843898	-0.388436
C	2.864658	-0.127705	-0.937755
C	3.393992	2.071981	-0.111758
C	-3.257463	-0.388545	0.144908
C	-3.373985	1.962557	-0.324538
C	5.678803	-0.630686	-0.961310
C	-4.644153	-0.442330	0.201070
C	-4.754534	1.887798	-0.265606
C	-5.404883	0.696078	-0.002555
C	5.982971	-1.662317	1.147583
C	5.654199	-2.951850	1.858770
H	0.811690	-0.548074	-1.230635
H	1.752427	3.373096	0.249551
H	3.138547	-1.112893	-1.286287
H	4.131663	2.803222	0.194205
H	-0.776724	-0.078215	0.038749
H	-2.906531	2.910651	-0.527550
H	5.310846	-0.879779	-1.960864
H	6.758563	-0.455739	-1.010233
H	-5.335642	2.785674	-0.427052
H	-6.483670	0.647910	0.044394
H	7.068434	-1.554144	1.030259
H	5.633539	-0.810137	1.739743
H	4.578480	-3.066702	1.998893
H	6.118662	-2.954704	2.845051
H	6.025889	-3.819235	1.311698

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	1.727440
Cl2	C18	1.722477
O3	C17	1.414866
O3	C8	1.347610
O4	C21	1.422414
O4	C17	1.377389
O5	C12	1.217847
N6	C12	1.365011
N6	C9	1.389375
N6	H27	1.008825
C7	C12	1.486393
C7	C10	1.391869
C7	C11	1.395847
C8	C13	1.393713
C8	C14	1.396704
C9	C16	1.395928
C9	C15	1.405020
C10	H23	1.083509
C10	C13	1.385938
C11	H24	1.082169
C11	C14	1.378343
C13	H25	1.080317
C14	H26	1.082814
C15	C18	1.388869
C16	C19	1.383827
C16	H28	1.076387
C17	H30	1.094935
C17	H29	1.093868
C18	C20	1.384249
C19	H31	1.081634
C19	C20	1.382876
C20	H32	1.080882
C21	H34	1.094973
C21	C22	1.508898
C21	H33	1.097131
C22	H37	1.090779
C22	H35	1.090870
C22	H36	1.090176

Solvation input


CPCM Dielectric	-0.02441667Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.69308713	Eh
Nuclear Repulsion	1931.42003343	Eh
Electronic Energy	-3751.11312056	Eh
One Electron Energy	-6333.87882139	Eh
Two Electron Energy	2582.76570083	Eh
Potential Energy	-3634.21280743	Eh
Kinetic Energy	1814.51972030	Eh
Virial Ratio	2.00285109
Dispersion correction	-0.015634335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.44325	-42.98034	1.46292
y	2.46601	-3.39096	-0.92496
z	1.76091	-1.64964	0.11127
μ [Debye]			4.40842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69308713	Eh
Final Single Point Energy	-1819.70872146
CPCM Dielectric	-0.02441667	Eh
Nuclear Repulsion	1931.42003343	Eh
Dispersion correction	-0.015634335	Eh

Report data

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