etobenzanid_CONF123_water

Title:	etobenzanid_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379462
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_CONF123_water
Cl	-2.578999	-1.232540	1.182406
Cl	-5.686409	-1.268367	0.888732
O	5.103235	0.873255	0.086391
O	6.089630	-1.061928	-0.787072
O	-0.895010	-0.557554	-1.436418
N	-1.250464	1.162814	-0.021610
C	1.013913	0.475845	-0.484542
C	3.788482	0.698890	-0.162439
C	-2.650328	1.127407	-0.129311
C	1.553172	1.133398	0.622375
C	1.891418	-0.072180	-1.415850
C	-0.443147	0.301851	-0.694572
C	2.918858	1.241823	0.783958
C	3.263863	0.031699	-1.269098
C	-3.382507	0.053685	0.380633
C	-3.322135	2.196200	-0.706578
C	6.069573	0.319685	-0.788333
C	-4.769982	0.054118	0.273501
C	-4.704025	2.197435	-0.787889
C	-5.432832	1.121343	-0.310874
C	6.693519	-1.690605	0.339207
C	5.761421	-1.872110	1.520196
H	0.918142	1.550010	1.393407
H	1.506293	-0.594183	-2.281516
H	3.322821	1.746532	1.651777
H	3.894626	-0.413161	-2.024869
H	-0.853219	2.008685	0.359332
H	-2.749173	3.028484	-1.093301
H	5.882444	0.643429	-1.815695
H	7.017211	0.743293	-0.443511
H	-5.218584	3.034893	-1.237702
H	-6.511286	1.111548	-0.383619
H	7.021907	-2.667510	-0.018637
H	7.590669	-1.137402	0.640087
H	4.823029	-2.335789	1.215176
H	5.537354	-0.935664	2.028137
H	6.232991	-2.534436	2.247059

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	1.715471
Cl2	C18	1.722589
O3	C8	1.349405
O3	C17	1.416118
O4	C21	1.424226
O4	C17	1.381759
O5	C12	1.221922
N6	C9	1.404447
N6	H27	1.009167
N6	C12	1.358638
C7	C10	1.395866
C7	C12	1.482366
C7	C11	1.392006
C8	C13	1.395238
C8	C14	1.394655
C9	C16	1.388121
C9	C15	1.396069
C10	C13	1.379479
C10	H23	1.082275
C11	C14	1.384172
C11	H24	1.081751
C13	H25	1.082140
C14	H26	1.080256
C15	C18	1.391605
C16	H28	1.081913
C16	C19	1.384281
C17	H30	1.093784
C17	H29	1.093298
C18	C20	1.385581
C19	C20	1.384441
C19	H31	1.080943
C20	H32	1.080949
C21	H34	1.096102
C21	H33	1.090979
C21	C22	1.515416
C22	H37	1.090589
C22	H36	1.088642
C22	H35	1.090236

Solvation input


CPCM Dielectric	-0.04338564Eh
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	-1819.68087036	Eh
Nuclear Repulsion	1952.77606652	Eh
Electronic Energy	-3772.45693688	Eh
One Electron Energy	-6378.09366906	Eh
Two Electron Energy	2605.63673218	Eh
Potential Energy	-3634.21934662	Eh
Kinetic Energy	1814.53847626	Eh
Virial Ratio	2.00283400
Dispersion correction	-0.016817095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.54816	-45.88972	1.65843
y	6.16931	-3.40893	2.76038
z	-2.76443	3.45017	0.68574
μ [Debye]			8.36878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68087036	Eh
Final Single Point Energy	-1819.69768745
CPCM Dielectric	-0.04338564	Eh
Nuclear Repulsion	1952.77606652	Eh
Dispersion correction	-0.016817095	Eh

Report data

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