etobenzanid_CONF123_octanol

Title:	etobenzanid_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379508
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_CONF123_octanol
Cl	-2.577577	-1.231062	1.178584
Cl	-5.690433	-1.261114	0.898568
O	5.097025	0.871929	0.095946
O	6.094825	-1.050575	-0.786384
O	-0.896259	-0.574166	-1.426011
N	-1.253205	1.162963	-0.030213
C	1.012356	0.474015	-0.488713
C	3.786008	0.699034	-0.158724
C	-2.651936	1.127546	-0.133636
C	1.547854	1.134256	0.618433
C	1.892519	-0.077174	-1.415140
C	-0.445360	0.294607	-0.700793
C	2.913061	1.245123	0.783274
C	3.264553	0.027918	-1.264841
C	-3.383786	0.054677	0.379567
C	-3.324946	2.196135	-0.710665
C	6.070519	0.325766	-0.774694
C	-4.771921	0.057785	0.278537
C	-4.707036	2.199885	-0.786012
C	-5.435327	1.125889	-0.303998
C	6.697323	-1.693603	0.330314
C	5.771902	-1.873754	1.516930
H	0.908747	1.547150	1.388821
H	1.506840	-0.603479	-2.278458
H	3.315767	1.750437	1.652069
H	3.898744	-0.423953	-2.014023
H	-0.855130	2.019798	0.325245
H	-2.751825	3.025833	-1.104056
H	5.891356	0.659723	-1.800989
H	7.014367	0.752404	-0.420543
H	-5.222395	3.037045	-1.236446
H	-6.514412	1.117221	-0.372958
H	7.013440	-2.671428	-0.037184
H	7.603798	-1.153916	0.630346
H	4.824424	-2.322900	1.215647
H	5.563184	-0.938537	2.035102
H	6.239378	-2.548582	2.235991

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	1.715088
Cl2	C18	1.722672
O3	C8	1.346668
O3	C17	1.415627
O4	C21	1.422499
O4	C17	1.376605
O5	C12	1.218203
N6	C9	1.402996
N6	H27	1.009446
N6	C12	1.362473
C7	C10	1.395868
C7	C12	1.483948
C7	C11	1.391676
C8	C13	1.395568
C8	C14	1.394922
C9	C16	1.388448
C9	C15	1.396435
C10	C13	1.379585
C10	H23	1.082791
C11	C14	1.384237
C11	H24	1.082157
C13	H25	1.082737
C14	H26	1.080583
C15	C18	1.391810
C16	H28	1.082415
C16	C19	1.384147
C17	H30	1.094665
C17	H29	1.094033
C18	C20	1.385749
C19	C20	1.384273
C19	H31	1.081352
C20	H32	1.081321
C21	H34	1.096804
C21	H33	1.091387
C21	C22	1.515558
C22	H37	1.091318
C22	H36	1.089356
C22	H35	1.090971

Solvation input


CPCM Dielectric	-0.03482615Eh
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	-1819.68936771	Eh
Nuclear Repulsion	1952.79174381	Eh
Electronic Energy	-3772.48111153	Eh
One Electron Energy	-6377.95149362	Eh
Two Electron Energy	2605.47038209	Eh
Potential Energy	-3634.23020960	Eh
Kinetic Energy	1814.54084189	Eh
Virial Ratio	2.00283737
Dispersion correction	-0.016809230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.58170	-45.93294	1.64876
y	6.14898	-3.59788	2.55110
z	-2.80213	3.37821	0.57608
μ [Debye]			7.85839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68936771	Eh
Final Single Point Energy	-1819.70617694
CPCM Dielectric	-0.03482615	Eh
Nuclear Repulsion	1952.79174381	Eh
Dispersion correction	-0.016809230	Eh

Report data

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