etobenzanid_CONF11_octanol

Title:	etobenzanid_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379510
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_CONF11_octanol
Cl	-2.611246	-1.880327	0.299803
Cl	-5.667380	-1.645046	0.755933
O	5.007535	-0.220300	-1.202268
O	5.600468	-1.376010	0.739035
O	-0.535639	2.746841	-0.800558
N	-1.247062	0.635836	-0.316511
C	1.084268	1.027958	-0.734308
C	3.722478	0.128896	-0.997580
C	-2.608603	0.806319	-0.099309
C	1.529438	-0.096728	-0.045792
C	1.991914	1.709633	-1.546893
C	-0.295966	1.566844	-0.616815
C	2.834361	-0.547687	-0.163915
C	3.288605	1.263334	-1.686816
C	-3.374735	-0.333668	0.196256
C	-3.263241	2.038083	-0.157608
C	5.518007	-1.411465	-0.636507
C	-4.743080	-0.234058	0.409851
C	-4.626718	2.117168	0.066282
C	-5.381226	0.992627	0.347417
C	6.565985	-0.478245	1.272834
C	6.558102	-0.612235	2.775395
H	0.879570	-0.632329	0.635801
H	1.677064	2.591917	-2.089146
H	3.133225	-1.408908	0.414996
H	3.979006	1.790049	-2.333943
H	-0.931764	-0.321801	-0.311701
H	-2.711727	2.935231	-0.380883
H	4.884567	-2.262515	-0.902855
H	6.499575	-1.532405	-1.105909
H	-5.111914	3.082655	0.016157
H	-6.446724	1.062402	0.516279
H	7.557761	-0.714015	0.868631
H	6.338395	0.554544	0.991048
H	7.287838	0.072110	3.208812
H	6.819121	-1.622800	3.092518
H	5.581658	-0.361375	3.192294

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	1.727944
Cl2	C18	1.721915
O3	C8	1.347296
O3	C17	1.414051
O4	C21	1.422374
O4	C17	1.378468
O5	C12	1.218030
N6	H27	1.008219
N6	C9	1.389257
N6	C12	1.364383
C7	C12	1.486354
C7	C10	1.391815
C7	C11	1.395993
C8	C14	1.396511
C8	C13	1.393382
C9	C15	1.404951
C9	C16	1.396135
C10	H23	1.083405
C10	C13	1.385692
C11	H24	1.082402
C11	C14	1.378466
C13	H25	1.079889
C14	H26	1.082985
C15	C18	1.388493
C16	C19	1.383998
C16	H28	1.076519
C17	H30	1.094733
C17	H29	1.093834
C18	C20	1.384155
C19	C20	1.383081
C19	H31	1.081708
C20	H32	1.081050
C21	H34	1.094465
C21	C22	1.508544
C21	H33	1.096625
C22	H36	1.090843
C22	H35	1.090272
C22	H37	1.090953

Solvation input


CPCM Dielectric	-0.02407616Eh
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	-1819.69298789	Eh
Nuclear Repulsion	1926.08356616	Eh
Electronic Energy	-3745.77655405	Eh
One Electron Energy	-6323.20173349	Eh
Two Electron Energy	2577.42517944	Eh
Potential Energy	-3634.22084117	Eh
Kinetic Energy	1814.52785328	Eh
Virial Ratio	2.00284654
Dispersion correction	-0.015668338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.39855	-46.97373	1.42482
y	7.75441	-8.59958	-0.84517
z	4.04199	-3.87243	0.16956
μ [Debye]			4.23282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69298789	Eh
Final Single Point Energy	-1819.70865623
CPCM Dielectric	-0.02407616	Eh
Nuclear Repulsion	1926.08356616	Eh
Dispersion correction	-0.015668338	Eh

Report data

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