etobenzanid_CONF48_octanol

Title:	etobenzanid_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379488
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_CONF48_octanol
Cl	-2.754447	-1.906191	-0.328063
Cl	-5.847435	-1.746710	-0.377748
O	4.974972	0.103094	-0.124571
O	6.776391	-1.132299	-0.727387
O	-0.679741	2.792637	0.437373
N	-1.380481	0.652318	0.088264
C	0.973928	1.139487	0.113483
C	3.665069	0.382333	-0.080915
C	-2.764011	0.781892	0.068957
C	1.348800	0.016938	-0.618498
C	1.975630	1.887390	0.738349
C	-0.427832	1.619939	0.225127
C	2.677880	-0.364867	-0.722416
C	3.297854	1.512790	0.655122
C	-3.533822	-0.378251	-0.120926
C	-3.437228	1.995178	0.223299
C	5.413091	-1.067697	-0.806701
C	-4.920935	-0.313413	-0.147597
C	-4.820014	2.038906	0.189721
C	-5.576460	0.895707	0.007550
C	7.329550	-1.681556	0.464304
C	7.486076	-0.683283	1.593001
H	0.618815	-0.574280	-1.158454
H	1.716255	2.768484	1.310318
H	2.918524	-1.234833	-1.317714
H	4.061703	2.093222	1.157132
H	-1.036779	-0.294533	0.037117
H	-2.885476	2.906973	0.373223
H	4.927183	-1.950813	-0.366392
H	5.146842	-0.995660	-1.866167
H	-5.317747	2.991380	0.312739
H	-6.656346	0.938279	-0.013420
H	6.732296	-2.540523	0.792417
H	8.310147	-2.064327	0.176672
H	8.077776	-1.136704	2.389926
H	6.532296	-0.382518	2.024953
H	8.013588	0.211673	1.260222

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	1.727696
Cl2	C18	1.722124
O3	C8	1.340047
O3	C17	1.424079
O4	C17	1.367132
O4	C21	1.424007
O5	C12	1.218083
N6	H27	1.008600
N6	C9	1.389718
N6	C12	1.364757
C7	C12	1.486011
C7	C10	1.391561
C7	C11	1.397578
C8	C14	1.398045
C8	C13	1.394408
C9	C15	1.405203
C9	C16	1.396104
C10	H23	1.083499
C10	C13	1.386733
C11	H24	1.082012
C11	C14	1.376782
C13	H25	1.081263
C14	H26	1.082765
C15	C18	1.388884
C16	C19	1.383885
C16	H28	1.076233
C17	H29	1.099942
C17	H30	1.094781
C18	C20	1.384108
C19	C20	1.382860
C19	H31	1.081702
C20	H32	1.080928
C21	C22	1.514928
C21	H33	1.096446
C21	H34	1.091245
C22	H36	1.089375
C22	H37	1.090852
C22	H35	1.091233

Solvation input


CPCM Dielectric	-0.02701189Eh
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	-1819.68937564	Eh
Nuclear Repulsion	1907.24307697	Eh
Electronic Energy	-3726.93245262	Eh
One Electron Energy	-6285.19434415	Eh
Two Electron Energy	2558.26189154	Eh
Potential Energy	-3634.21167572	Eh
Kinetic Energy	1814.52230008	Eh
Virial Ratio	2.00284762
Dispersion correction	-0.015509302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.36082	-49.60310	0.75772
y	5.55406	-7.08815	-1.53409
z	5.86812	-5.72562	0.14250
μ [Debye]			4.36410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68937564	Eh
Final Single Point Energy	-1819.70488495
CPCM Dielectric	-0.02701189	Eh
Nuclear Repulsion	1907.24307697	Eh
Dispersion correction	-0.015509302	Eh

Report data

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