etobenzanid_CONF32_octanol

Title:	etobenzanid_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379494
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_CONF32_octanol
Cl	-3.478606	0.499305	1.828991
Cl	-3.970202	-2.428948	0.842306
O	4.491528	0.247817	-0.065950
O	4.129275	-2.046719	0.135416
O	-0.544450	4.020647	0.257226
N	-1.663454	2.080591	0.137810
C	0.779332	2.069479	0.129059
C	3.259324	0.785144	0.047680
C	-1.838311	0.761617	-0.294629
C	1.828929	2.603662	-0.615800
C	0.998283	0.902139	0.851761
C	-0.508858	2.804603	0.170865
C	3.049253	1.962958	-0.671247
C	2.224995	0.257908	0.819921
C	-2.695101	-0.084305	0.413219
C	-1.202013	0.277285	-1.433019
C	4.809745	-0.948317	0.615521
C	-2.900227	-1.390602	-0.019073
C	-1.386520	-1.033169	-1.834253
C	-2.238090	-1.873190	-1.135396
C	4.506532	-2.470750	-1.168691
C	3.814618	-3.778481	-1.466068
H	1.686437	3.517977	-1.177705
H	0.213129	0.479395	1.466063
H	3.854226	2.373352	-1.268009
H	2.344074	-0.647248	1.397803
H	-2.501721	2.614983	0.331553
H	-0.563496	0.933607	-2.008235
H	5.893112	-1.047675	0.490207
H	4.580316	-0.860462	1.681336
H	-0.877181	-1.401438	-2.714280
H	-2.394065	-2.893146	-1.458531
H	4.227192	-1.722466	-1.917760
H	5.595816	-2.591819	-1.221429
H	4.110399	-4.559473	-0.764500
H	4.080110	-4.112929	-2.469212
H	2.729426	-3.673066	-1.428783

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	1.720143
Cl2	C18	1.721913
O3	C17	1.412941
O3	C8	1.349058
O4	C17	1.378415
O4	C21	1.422259
O5	C12	1.219626
N6	C12	1.363223
N6	C9	1.399025
N6	H27	1.012819
C7	C12	1.483775
C7	C11	1.390295
C7	C10	1.393492
C8	C14	1.394335
C8	C13	1.395791
C9	C15	1.396682
C9	C16	1.391181
C10	H23	1.082596
C10	C13	1.379408
C11	H24	1.082842
C11	C14	1.385954
C13	H25	1.082834
C14	H26	1.080479
C15	C18	1.391174
C16	C19	1.382867
C16	H28	1.081358
C17	H30	1.093763
C17	H29	1.095107
C18	C20	1.384736
C19	C20	1.385355
C19	H31	1.081432
C20	H32	1.081228
C21	H34	1.097260
C21	H33	1.095018
C21	C22	1.509085
C22	H36	1.090247
C22	H37	1.090937
C22	H35	1.090703

Solvation input


CPCM Dielectric	-0.02964782Eh
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	-1819.68748146	Eh
Nuclear Repulsion	2021.69190134	Eh
Electronic Energy	-3841.37938280	Eh
One Electron Energy	-6514.18061938	Eh
Two Electron Energy	2672.80123658	Eh
Potential Energy	-3634.21976273	Eh
Kinetic Energy	1814.53228127	Eh
Virial Ratio	2.00284106
Dispersion correction	-0.018091524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.19874	-38.92396	1.27478
y	-9.87178	7.71501	-2.15677
z	-14.74989	13.43909	-1.31080
μ [Debye]			7.18701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68748146	Eh
Final Single Point Energy	-1819.70557298
CPCM Dielectric	-0.02964782	Eh
Nuclear Repulsion	2021.69190134	Eh
Dispersion correction	-0.018091524	Eh

Report data

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