etobenzanid_CONF17_octanol

Title:	etobenzanid_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379504
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_CONF17_octanol
Cl	-2.703428	-1.878525	0.270148
Cl	-5.769198	-1.638159	0.649479
O	4.973593	-0.196974	-0.959130
O	5.538370	-1.270330	1.034057
O	-0.586992	2.751115	-0.745281
N	-1.320399	0.635562	-0.316008
C	1.026493	1.027973	-0.641679
C	3.679170	0.143595	-0.802230
C	-2.686572	0.808299	-0.132401
C	1.450075	-0.096927	0.060792
C	1.961819	1.714797	-1.417977
C	-0.356739	1.568289	-0.570018
C	2.761911	-0.539414	-0.006072
C	3.264815	1.275325	-1.507998
C	-3.461482	-0.330552	0.145525
C	-3.337404	2.041018	-0.206348
C	5.484601	-1.363133	-0.341290
C	-4.834286	-0.228640	0.325682
C	-4.705803	2.122770	-0.014523
C	-5.468429	0.999458	0.248124
C	6.516879	-0.381454	1.568000
C	7.923441	-0.941170	1.513519
H	0.776110	-0.638343	0.714075
H	1.664684	2.595947	-1.971486
H	3.042978	-1.400941	0.581844
H	3.976606	1.805747	-2.128216
H	-1.009161	-0.323606	-0.318139
H	-2.779306	2.937176	-0.416564
H	4.861808	-2.229157	-0.582768
H	6.467599	-1.496117	-0.801166
H	-5.188304	3.088844	-0.076418
H	-6.537661	1.070506	0.390296
H	6.472901	0.592835	1.071657
H	6.222343	-0.220626	2.605753
H	8.605657	-0.245826	2.004601
H	8.282740	-1.076862	0.492616
H	7.992351	-1.898151	2.032238

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	1.728120
Cl2	C18	1.722106
O3	C8	1.347641
O3	C17	1.415197
O4	C21	1.425719
O4	C17	1.379523
O5	C12	1.217707
N6	H27	1.008403
N6	C9	1.389237
N6	C12	1.364969
C7	C12	1.486744
C7	C10	1.392224
C7	C11	1.396138
C8	C14	1.396643
C8	C13	1.393461
C9	C15	1.405244
C9	C16	1.395939
C10	H23	1.083577
C10	C13	1.386066
C11	H24	1.082168
C11	C14	1.378056
C13	H25	1.080219
C14	H26	1.082896
C15	C18	1.388320
C16	C19	1.384195
C16	H28	1.076459
C17	H30	1.093369
C17	H29	1.093700
C18	C20	1.384333
C19	C20	1.382900
C19	H31	1.081636
C20	H32	1.080980
C21	H33	1.094317
C21	H34	1.090664
C21	C22	1.514816
C22	H36	1.090757
C22	H37	1.090702
C22	H35	1.090909

Solvation input


CPCM Dielectric	-0.02448686Eh
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	-1819.69126254	Eh
Nuclear Repulsion	1919.41244002	Eh
Electronic Energy	-3739.10370256	Eh
One Electron Energy	-6309.88934385	Eh
Two Electron Energy	2570.78564129	Eh
Potential Energy	-3634.20646501	Eh
Kinetic Energy	1814.51520247	Eh
Virial Ratio	2.00285259
Dispersion correction	-0.015723362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.92102	-50.41593	1.50510
y	7.10278	-7.96483	-0.86204
z	2.13953	-1.98187	0.15766
μ [Debye]			4.42688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69126254	Eh
Final Single Point Energy	-1819.7069859
CPCM Dielectric	-0.02448686	Eh
Nuclear Repulsion	1919.41244002	Eh
Dispersion correction	-0.015723362	Eh

Report data

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