etobenzanid_CONF100_water

Title:	etobenzanid_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379466
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_CONF100_water
Cl	-2.530008	-1.902319	0.318146
Cl	-5.590385	-1.742724	0.763444
O	5.078128	0.118534	-1.289476
O	5.852460	-0.651450	0.696810
O	-0.667536	2.684136	-1.137167
N	-1.220654	0.651157	-0.279374
C	1.074230	1.116016	-0.851051
C	3.769026	0.394181	-1.085724
C	-2.591346	0.782432	-0.082717
C	1.931964	1.818163	-1.700663
C	1.601139	0.059136	-0.112562
C	-0.338919	1.567734	-0.767806
C	3.257200	1.460967	-1.824292
C	2.934645	-0.302663	-0.215665
C	-3.329529	-0.375762	0.209765
C	-3.275737	1.997377	-0.140424
C	5.664376	-0.979044	-0.646073
C	-4.701137	-0.309626	0.417991
C	-4.642877	2.042714	0.070188
C	-5.370674	0.899566	0.346380
C	6.278326	-1.761313	1.471331
C	6.393206	-1.338464	2.915003
H	1.559974	2.648006	-2.285842
H	0.997587	-0.495454	0.594708
H	3.906508	2.005094	-2.498060
H	3.291357	-1.118414	0.396499
H	-0.851959	-0.274015	-0.120186
H	-2.747899	2.912346	-0.344656
H	5.047022	-1.881940	-0.758553
H	6.618351	-1.142457	-1.157828
H	-5.150536	2.995984	0.018582
H	-6.438485	0.942810	0.506719
H	5.561095	-2.585897	1.373831
H	7.243978	-2.131477	1.105724
H	5.433582	-1.006293	3.312052
H	7.118040	-0.533734	3.040917
H	6.727531	-2.184035	3.515527

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	1.726661
Cl2	C18	1.721589
O3	C17	1.400832
O3	C8	1.353235
O4	C17	1.395001
O4	C21	1.418817
O5	C12	1.220971
N6	H27	1.008573
N6	C9	1.390936
N6	C12	1.362401
C7	C11	1.392837
C7	C12	1.485924
C7	C10	1.396624
C8	C14	1.392403
C8	C13	1.394805
C9	C15	1.404234
C9	C16	1.395641
C10	C13	1.378087
C10	H23	1.081411
C11	C14	1.385557
C11	H24	1.082625
C13	H25	1.082422
C14	H26	1.080480
C15	C18	1.388899
C16	H28	1.075868
C16	C19	1.384010
C17	H30	1.094836
C17	H29	1.099545
C18	C20	1.384035
C19	H31	1.081251
C19	C20	1.383025
C20	H32	1.080647
C21	H33	1.097208
C21	C22	1.508704
C21	H34	1.096893
C22	H37	1.089675
C22	H35	1.090350
C22	H36	1.090334

Solvation input


CPCM Dielectric	-0.03399080Eh
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	-1819.68097173	Eh
Nuclear Repulsion	1919.24903253	Eh
Electronic Energy	-3738.93000426	Eh
One Electron Energy	-6309.54275726	Eh
Two Electron Energy	2570.61275300	Eh
Potential Energy	-3634.19162925	Eh
Kinetic Energy	1814.51065753	Eh
Virial Ratio	2.00284943
Dispersion correction	-0.015282686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.93200	-45.75377	1.17823
y	3.28073	-5.26677	-1.98605
z	5.15836	-4.49452	0.66384
μ [Debye]			6.10735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68097173	Eh
Final Single Point Energy	-1819.69625441
CPCM Dielectric	-0.0339908	Eh
Nuclear Repulsion	1919.24903253	Eh
Dispersion correction	-0.015282686	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License