etobenzanid_CONF102_octanol

Title:	etobenzanid_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379511
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_CONF102_octanol
Cl	-2.257345	-1.609734	1.053446
Cl	-5.349031	-1.790088	1.094915
O	5.207637	0.800524	-0.161164
O	6.050997	-1.340028	0.154603
O	-0.684666	2.665346	-1.438283
N	-1.164542	0.768448	-0.264906
C	1.123962	1.421992	-0.563636
C	3.870424	0.963098	-0.219613
C	-2.553522	0.747241	-0.263954
C	1.602064	0.725013	0.542416
C	2.051160	1.916449	-1.481380
C	-0.317146	1.696217	-0.798874
C	2.955958	0.498309	0.723876
C	3.400439	1.683532	-1.320391
C	-3.195382	-0.348968	0.336659
C	-3.350828	1.749639	-0.817989
C	5.832421	-0.108703	0.731116
C	-4.581447	-0.432692	0.364036
C	-4.730733	1.650739	-0.774566
C	-5.361418	0.567159	-0.191409
C	4.933718	-2.218380	0.097191
C	5.414002	-3.583500	-0.334540
H	0.929029	0.364362	1.310774
H	1.716435	2.473911	-2.346127
H	3.267418	-0.038135	1.608427
H	4.104731	2.056260	-2.053087
H	-0.723265	-0.048649	0.129556
H	-2.901232	2.607988	-1.286256
H	6.810523	0.326772	0.932118
H	5.281039	-0.184462	1.675123
H	-5.326292	2.441142	-1.210669
H	-6.439642	0.496669	-0.166157
H	4.453560	-2.277954	1.081786
H	4.184420	-1.850733	-0.612526
H	6.126008	-4.003275	0.376886
H	5.885735	-3.547336	-1.317025
H	4.564248	-4.263436	-0.399281

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	1.727202
Cl2	C18	1.722177
O3	C17	1.418877
O3	C8	1.348327
O4	C17	1.377064
O4	C21	1.422361
O5	C12	1.217837
N6	C9	1.389142
N6	C12	1.365268
N6	H27	1.008947
C7	C12	1.485708
C7	C10	1.392017
C7	C11	1.395148
C8	C14	1.397005
C8	C13	1.393717
C9	C16	1.395512
C9	C15	1.405131
C10	H23	1.083245
C10	C13	1.384685
C11	H24	1.081939
C11	C14	1.378667
C13	H25	1.080375
C14	H26	1.082496
C15	C18	1.388861
C16	H28	1.076185
C16	C19	1.384126
C17	H29	1.089369
C17	H30	1.095861
C18	C20	1.384405
C19	H31	1.081487
C19	C20	1.382744
C20	H32	1.080821
C21	H33	1.097054
C21	C22	1.510171
C21	H34	1.095587
C22	H36	1.090466
C22	H37	1.090223
C22	H35	1.090546

Solvation input


CPCM Dielectric	-0.02755877Eh
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	-1819.68856454	Eh
Nuclear Repulsion	1936.66891840	Eh
Electronic Energy	-3756.35748294	Eh
One Electron Energy	-6343.80582085	Eh
Two Electron Energy	2587.44833791	Eh
Potential Energy	-3634.20999915	Eh
Kinetic Energy	1814.52143462	Eh
Virial Ratio	2.00284765
Dispersion correction	-0.016095868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.29824	-39.92092	0.37732
y	-0.57684	-0.41482	-0.99166
z	-5.02018	6.10359	1.08341
μ [Debye]			3.85445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68856454	Eh
Final Single Point Energy	-1819.7046604
CPCM Dielectric	-0.02755877	Eh
Nuclear Repulsion	1936.6689184	Eh
Dispersion correction	-0.016095868	Eh

Report data

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