etobenzanid_CONF6_water

Title:	etobenzanid_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379435
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_CONF6_water
Cl	-2.981705	-1.928695	0.051184
Cl	-6.010820	-1.367812	-0.198645
O	4.916107	-1.003982	0.821890
O	6.457770	0.452365	-0.170946
O	-0.291019	2.501378	0.023400
N	-1.267979	0.453068	0.126882
C	1.137222	0.643680	0.312289
C	3.725157	-0.397222	0.647944
C	-2.616724	0.764540	-0.011838
C	2.245481	1.480007	0.432900
C	1.358616	-0.735957	0.354219
C	-0.192325	1.289152	0.138721
C	3.526487	0.981389	0.592290
C	2.627558	-1.248789	0.519322
C	-3.537514	-0.296570	-0.048762
C	-3.116682	2.064313	-0.108580
C	6.091747	-0.228605	0.974260
C	-4.899681	-0.052321	-0.166242
C	-4.477367	2.286492	-0.231003
C	-5.382583	1.241672	-0.258592
C	7.077634	-0.314486	-1.198477
C	6.104630	-1.037701	-2.107406
H	2.118710	2.553116	0.396694
H	0.558132	-1.456338	0.251534
H	4.343410	1.684045	0.669779
H	2.775812	-2.320445	0.552480
H	-1.074641	-0.527692	0.250922
H	-2.449454	2.907484	-0.086085
H	5.956149	0.511016	1.767635
H	6.853095	-0.951360	1.280988
H	-4.837361	3.303502	-0.303622
H	-6.443796	1.424696	-0.349933
H	7.657986	0.401250	-1.782192
H	7.788223	-1.022483	-0.757259
H	6.649294	-1.437893	-2.963277
H	5.341677	-0.359419	-2.491370
H	5.609335	-1.873511	-1.615252

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	1.727062
Cl2	C18	1.722265
O3	C8	1.347879
O3	C17	1.416529
O4	C21	1.424118
O4	C17	1.381734
O5	C12	1.221692
N6	C9	1.391176
N6	H27	1.007301
N6	C12	1.362427
C7	C11	1.397917
C7	C12	1.488105
C7	C10	1.393638
C8	C14	1.395146
C8	C13	1.393964
C9	C16	1.395968
C9	C15	1.405408
C10	H23	1.081177
C10	C13	1.383836
C11	H24	1.081789
C11	C14	1.378575
C13	H25	1.080321
C14	H26	1.082370
C15	C18	1.388869
C16	H28	1.075470
C16	C19	1.384130
C17	H29	1.093101
C17	H30	1.093667
C18	C20	1.384247
C19	H31	1.081286
C19	C20	1.382688
C20	H32	1.080747
C21	H33	1.090784
C21	H34	1.095842
C21	C22	1.515232
C22	H36	1.090684
C22	H35	1.090563
C22	H37	1.089087

Solvation input


CPCM Dielectric	-0.02984321Eh
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	-1819.68108882	Eh
Nuclear Repulsion	1927.90078174	Eh
Electronic Energy	-3747.58187056	Eh
One Electron Energy	-6327.06684891	Eh
Two Electron Energy	2579.48497835	Eh
Potential Energy	-3634.19385644	Eh
Kinetic Energy	1814.51276761	Eh
Virial Ratio	2.00284832
Dispersion correction	-0.016291089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.61255	-49.07513	1.53742
y	7.08718	-8.11671	-1.02953
z	-4.65719	4.81618	0.15899
μ [Debye]			4.72041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68108882	Eh
Final Single Point Energy	-1819.69737991
CPCM Dielectric	-0.02984321	Eh
Nuclear Repulsion	1927.90078174	Eh
Dispersion correction	-0.016291089	Eh

Report data

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