etobenzanid_CONF2_gas

Title:	etobenzanid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379529
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_CONF2_gas
Cl	-2.645399	-1.618950	-1.096359
Cl	-5.688487	-1.147604	-1.467227
O	4.959241	-0.838938	0.970185
O	5.648614	-1.062346	-1.255957
O	-0.545543	2.115860	1.829631
N	-1.249159	0.442247	0.444393
C	1.072081	0.589504	1.030933
C	3.689319	-0.389444	0.912527
C	-2.606547	0.700507	0.312306
C	1.535779	-0.075950	-0.097610
C	1.954222	0.788354	2.092278
C	-0.303938	1.145396	1.147882
C	2.834527	-0.554745	-0.174219
C	3.238788	0.293711	2.042871
C	-3.386379	-0.216622	-0.410255
C	-3.237572	1.823575	0.849107
C	5.452862	-1.680670	-0.044414
C	-4.748408	-0.011863	-0.582820
C	-4.595400	2.011097	0.664410
C	-5.363104	1.105832	-0.044852
C	6.763025	-0.194366	-1.360808
C	6.502999	1.216830	-0.868050
H	0.903289	-0.194473	-0.969673
H	1.618528	1.327092	2.967978
H	3.166115	-1.016264	-1.092415
H	3.911889	0.428125	2.879385
H	-0.940320	-0.427124	0.040902
H	-2.664660	2.540870	1.411333
H	6.388495	-2.075705	0.368129
H	4.758280	-2.508925	-0.220039
H	-5.064887	2.888030	1.088715
H	-6.423750	1.256373	-0.184100
H	7.627344	-0.625822	-0.838695
H	7.012498	-0.171840	-2.422768
H	5.616873	1.638669	-1.342071
H	7.351986	1.852762	-1.123155
H	6.366791	1.262082	0.210713

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	1.728095
Cl2	C18	1.719253
O3	C17	1.407688
O3	C8	1.348359
O4	C21	1.416437
O4	C17	1.374220
O5	C12	1.210353
N6	C9	1.388037
N6	H27	1.006972
N6	C12	1.372136
C7	C10	1.389768
C7	C12	1.488664
C7	C11	1.394334
C8	C13	1.392484
C8	C14	1.395477
C9	C16	1.395575
C9	C15	1.404051
C10	H23	1.083783
C10	C13	1.386312
C11	H24	1.081563
C11	C14	1.377397
C13	H25	1.079831
C14	H26	1.082076
C15	C18	1.388102
C16	C19	1.383103
C16	H28	1.076494
C17	H29	1.096200
C17	H30	1.095123
C18	C20	1.384378
C19	H31	1.081418
C19	C20	1.382724
C20	H32	1.080288
C21	H34	1.091102
C21	C22	1.517201
C21	H33	1.098091
C22	H37	1.088269
C22	H35	1.089891
C22	H36	1.090994

Total SCF energy

	Value	Units
Total Energy	-1819.67019171	Eh
Nuclear Repulsion	1936.31686931	Eh
Electronic Energy	-3755.98706102	Eh
One Electron Energy	-6343.27830246	Eh
Two Electron Energy	2587.29124144	Eh
Potential Energy	-3634.25046183	Eh
Kinetic Energy	1814.58027012	Eh
Virial Ratio	2.00280501
Dispersion correction	-0.016412562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.71812	-47.39715	1.32097
y	9.63028	-10.02390	-0.39363
z	3.97364	-4.26813	-0.29449
μ [Debye]			3.58261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67019171	Eh
Final Single Point Energy	-1819.68660427
Nuclear Repulsion	1936.31686931	Eh
Dispersion correction	-0.016412562	Eh

Report data

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