etobenzanid_CONF67_water

Title:	etobenzanid_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379433
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_CONF67_water
Cl	-2.686936	-1.893014	0.257394
Cl	-5.779217	-1.822326	0.235908
O	4.994679	0.357867	0.203411
O	6.820685	-0.854104	0.755280
O	-0.730862	2.857904	-0.505893
N	-1.373732	0.705358	-0.124138
C	0.965661	1.263605	-0.116495
C	3.674609	0.595691	0.129462
C	-2.761980	0.794414	-0.140224
C	1.952710	2.032689	-0.739242
C	1.364278	0.164348	0.638706
C	-0.447615	1.695419	-0.261398
C	3.285112	1.701704	-0.630588
C	2.702796	-0.172911	0.767910
C	-3.501844	-0.387457	0.031371
C	-3.466913	1.986493	-0.313871
C	5.447168	-0.830725	0.843319
C	-4.890574	-0.362822	0.023767
C	-4.850888	1.990023	-0.317407
C	-5.577957	0.825509	-0.151969
C	7.359554	-1.210770	-0.518989
C	7.240267	-2.688456	-0.825130
H	1.676415	2.895416	-1.330356
H	0.647043	-0.442498	1.177387
H	4.037095	2.298270	-1.130757
H	2.963050	-1.024712	1.380513
H	-1.003357	-0.228247	-0.028565
H	-2.941572	2.915192	-0.450408
H	5.191113	-0.806099	1.906069
H	4.968530	-1.699957	0.374460
H	-5.372343	2.927289	-0.454915
H	-6.658556	0.836398	-0.157472
H	6.901498	-0.617116	-1.315630
H	8.410406	-0.924524	-0.473704
H	6.205130	-3.012179	-0.937981
H	7.709151	-3.295333	-0.050195
H	7.748220	-2.899460	-1.766785

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	1.726807
Cl2	C18	1.721872
O3	C17	1.423720
O3	C8	1.343359
O4	C17	1.376534
O4	C21	1.428759
O5	C12	1.221220
N6	H27	1.008925
N6	C9	1.391195
N6	C12	1.362628
C7	C12	1.484860
C7	C11	1.391973
C7	C10	1.397702
C8	C14	1.393838
C8	C13	1.397372
C9	C15	1.404871
C9	C16	1.395756
C10	H23	1.081690
C10	C13	1.377190
C11	H24	1.082989
C11	C14	1.386387
C13	H25	1.082376
C14	H26	1.081009
C15	C18	1.388969
C16	H28	1.075689
C16	C19	1.383984
C17	H29	1.093439
C17	H30	1.097491
C18	C20	1.384019
C19	C20	1.382784
C19	H31	1.081338
C20	H32	1.080668
C21	H34	1.090081
C21	C22	1.513773
C21	H33	1.094019
C22	H35	1.090431
C22	H37	1.090529
C22	H36	1.090264

Solvation input


CPCM Dielectric	-0.03335110Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68050458	Eh
Nuclear Repulsion	1903.12366254	Eh
Electronic Energy	-3722.80416711	Eh
One Electron Energy	-6276.91471502	Eh
Two Electron Energy	2554.11054791	Eh
Potential Energy	-3634.18758938	Eh
Kinetic Energy	1814.50708481	Eh
Virial Ratio	2.00285114
Dispersion correction	-0.015214001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.47256	-48.78297	0.68960
y	2.08163	-3.71680	-1.63517
z	-3.73732	3.60580	-0.13152
μ [Debye]			4.52313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68050458	Eh
Final Single Point Energy	-1819.69571858
CPCM Dielectric	-0.0333511	Eh
Nuclear Repulsion	1903.12366254	Eh
Dispersion correction	-0.015214001	Eh

Report data

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