etobenzanid_CONF3_octanol

Title:	etobenzanid_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379497
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_CONF3_octanol
Cl	-2.775225	-1.923961	0.034677
Cl	-5.829816	-1.563478	-0.323931
O	4.943762	-0.612785	1.032710
O	6.281874	0.176680	-0.719860
O	-0.373294	2.678450	0.041618
N	-1.228806	0.569734	0.152560
C	1.135612	0.904031	0.428624
C	3.739742	-0.055701	0.805169
C	-2.591843	0.786995	-0.009726
C	2.237643	1.622389	-0.025561
C	1.361387	-0.299506	1.099277
C	-0.214177	1.480864	0.197442
C	3.528499	1.151742	0.139754
C	2.643841	-0.771929	1.288795
C	-3.438036	-0.332686	-0.079138
C	-3.174245	2.052733	-0.104164
C	6.127427	0.059382	0.643241
C	-4.809006	-0.178444	-0.239372
C	-4.542416	2.185013	-0.263306
C	-5.373493	1.081817	-0.333254
C	6.695073	-0.986637	-1.425425
C	5.580431	-1.969414	-1.722774
H	2.092358	2.561778	-0.542609
H	0.542789	-0.877039	1.512061
H	4.343436	1.736163	-0.261674
H	2.806723	-1.700210	1.821886
H	-0.948164	-0.398595	0.182365
H	-2.561386	2.936225	-0.056657
H	6.139887	1.069745	1.062278
H	6.930963	-0.527759	1.098725
H	-4.968617	3.176537	-0.335827
H	-6.441378	1.193971	-0.458459
H	7.114823	-0.617071	-2.361643
H	7.507613	-1.483915	-0.883487
H	5.941651	-2.714459	-2.434036
H	4.722842	-1.470951	-2.177480
H	5.240928	-2.504271	-0.836338

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	1.727550
Cl2	C18	1.722650
O3	C17	1.415824
O3	C8	1.346024
O4	C17	1.376829
O4	C21	1.421922
O5	C12	1.218118
N6	H27	1.008618
N6	C9	1.389751
N6	C12	1.364421
C7	C12	1.485972
C7	C11	1.396156
C7	C10	1.391688
C8	C13	1.394747
C8	C14	1.395663
C9	C15	1.405185
C9	C16	1.396497
C10	H23	1.082080
C10	C13	1.383888
C11	H24	1.083530
C11	C14	1.379779
C13	H25	1.080192
C14	H26	1.082784
C15	C18	1.388893
C16	H28	1.076295
C16	C19	1.383733
C17	H29	1.093883
C17	H30	1.094473
C18	C20	1.384094
C19	H31	1.081678
C19	C20	1.382976
C20	H32	1.081033
C21	H34	1.095994
C21	H33	1.090538
C21	C22	1.515485
C22	H35	1.091543
C22	H36	1.091184
C22	H37	1.089543

Solvation input


CPCM Dielectric	-0.02424025Eh
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	-1819.69104626	Eh
Nuclear Repulsion	1934.14286006	Eh
Electronic Energy	-3753.83390632	Eh
One Electron Energy	-6339.43269900	Eh
Two Electron Energy	2585.59879268	Eh
Potential Energy	-3634.21894981	Eh
Kinetic Energy	1814.52790356	Eh
Virial Ratio	2.00284545
Dispersion correction	-0.016417351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.88785	-46.39603	1.49183
y	5.02539	-5.96161	-0.93623
z	-3.90860	4.00029	0.09169
μ [Debye]			4.48285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69104626	Eh
Final Single Point Energy	-1819.70746361
CPCM Dielectric	-0.02424025	Eh
Nuclear Repulsion	1934.14286006	Eh
Dispersion correction	-0.016417351	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License