etobenzanid_CONF82_water

Title:	etobenzanid_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379429
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_CONF82_water
Cl	-3.002385	-1.889720	0.268224
Cl	-6.017263	-1.281460	0.645590
O	4.747948	-1.321621	-0.938489
O	6.123938	-0.476522	0.654587
O	-0.321289	2.470769	-0.577716
N	-1.311008	0.446330	-0.235471
C	1.059357	0.552421	-0.611878
C	3.581553	-0.645858	-0.810716
C	-2.655242	0.777849	-0.101034
C	2.217664	1.261590	-0.305449
C	1.188237	-0.769145	-1.044386
C	-0.243796	1.256028	-0.484886
C	3.469427	0.675778	-0.384704
C	2.431716	-1.359344	-1.147284
C	-3.565246	-0.261450	0.155520
C	-3.156888	2.075817	-0.204386
C	5.963282	-0.662230	-0.718168
C	-4.919229	0.004032	0.316136
C	-4.511072	2.318528	-0.050556
C	-5.404172	1.296627	0.214544
C	7.360184	0.144399	0.972182
C	7.393061	0.455680	2.448688
H	2.151473	2.288811	0.026787
H	0.328190	-1.355809	-1.342502
H	4.331750	1.263557	-0.104608
H	2.518483	-2.379113	-1.498808
H	-1.094623	-0.527629	-0.083900
H	-2.497206	2.902068	-0.402460
H	6.733660	-1.325214	-1.125897
H	6.001949	0.293939	-1.259430
H	-4.874723	3.333012	-0.136643
H	-6.458790	1.496228	0.339951
H	8.192493	-0.517708	0.702534
H	7.481454	1.066414	0.390187
H	6.610955	1.163241	2.725055
H	8.353725	0.903162	2.702354
H	7.275369	-0.444874	3.051800

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	1.726493
Cl2	C18	1.722414
O3	C8	1.354053
O3	C17	1.400134
O4	C21	1.419406
O4	C17	1.394544
O5	C12	1.220745
N6	C9	1.391022
N6	H27	1.009154
N6	C12	1.362630
C7	C11	1.396499
C7	C12	1.486404
C7	C10	1.392298
C8	C14	1.394441
C8	C13	1.393119
C9	C16	1.395368
C9	C15	1.405016
C10	H23	1.081640
C10	C13	1.384329
C11	H24	1.082926
C11	C14	1.380276
C13	H25	1.080527
C14	H26	1.082140
C15	C18	1.389082
C16	H28	1.075688
C16	C19	1.384336
C17	H29	1.095113
C17	H30	1.099418
C18	C20	1.384302
C19	H31	1.081125
C19	C20	1.382819
C20	H32	1.080642
C21	H34	1.097058
C21	C22	1.509320
C21	H33	1.097194
C22	H36	1.089707
C22	H35	1.090280
C22	H37	1.090226

Solvation input


CPCM Dielectric	-0.03280973Eh
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	-1819.68081191	Eh
Nuclear Repulsion	1908.99149823	Eh
Electronic Energy	-3728.67231015	Eh
One Electron Energy	-6289.24181259	Eh
Two Electron Energy	2560.56950244	Eh
Potential Energy	-3634.17964328	Eh
Kinetic Energy	1814.49883136	Eh
Virial Ratio	2.00285587
Dispersion correction	-0.015223601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.56768	-52.78380	1.78388
y	11.98028	-12.04956	-0.06929
z	2.55687	-2.78901	-0.23214
μ [Debye]			4.57589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68081191	Eh
Final Single Point Energy	-1819.69603551
CPCM Dielectric	-0.03280973	Eh
Nuclear Repulsion	1908.99149823	Eh
Dispersion correction	-0.015223601	Eh

Report data

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