etobenzanid_CONF102_water

Title:	etobenzanid_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379465
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_CONF102_water
Cl	-2.244124	-1.611846	1.040573
Cl	-5.333477	-1.801091	1.088530
O	5.211265	0.828079	-0.140297
O	6.037352	-1.330208	0.113521
O	-0.680941	2.653607	-1.469769
N	-1.160981	0.775223	-0.267466
C	1.127359	1.423688	-0.572255
C	3.868629	0.976246	-0.214398
C	-2.550970	0.750995	-0.264576
C	1.600550	0.719981	0.532303
C	2.056624	1.926973	-1.483494
C	-0.312765	1.692683	-0.812886
C	2.954041	0.497375	0.720365
C	3.405919	1.699356	-1.315422
C	-3.187459	-0.349876	0.331847
C	-3.353327	1.753645	-0.810774
C	5.826678	-0.108120	0.728443
C	-4.572717	-0.437838	0.361867
C	-4.732820	1.650263	-0.766303
C	-5.357970	0.561214	-0.187311
C	4.924043	-2.218591	0.082997
C	5.409050	-3.590521	-0.320802
H	0.925621	0.349674	1.293988
H	1.721711	2.486145	-2.347225
H	3.264544	-0.044517	1.602110
H	4.115494	2.078191	-2.040076
H	-0.721524	-0.028361	0.155707
H	-2.904998	2.616119	-1.272432
H	6.806062	0.314245	0.943866
H	5.272491	-0.211611	1.666090
H	-5.332713	2.440460	-1.196520
H	-6.435767	0.485274	-0.159483
H	4.452528	-2.258495	1.071384
H	4.167639	-1.869341	-0.627485
H	6.128343	-3.989397	0.395759
H	5.872730	-3.578118	-1.307914
H	4.563296	-4.276787	-0.361330

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	1.727641
Cl2	C18	1.721991
O3	C17	1.417713
O3	C8	1.352818
O4	C17	1.384201
O4	C21	1.424645
O5	C12	1.220829
N6	C9	1.390203
N6	C12	1.363336
N6	H27	1.008933
C7	C12	1.484661
C7	C10	1.392538
C7	C11	1.395416
C8	C14	1.396153
C8	C13	1.392685
C9	C16	1.395498
C9	C15	1.404548
C10	H23	1.082968
C10	C13	1.384507
C11	H24	1.082068
C11	C14	1.378642
C13	H25	1.080525
C14	H26	1.082652
C15	C18	1.388373
C16	C19	1.384076
C16	H28	1.076099
C17	H29	1.088114
C17	H30	1.094082
C18	C20	1.384313
C19	H31	1.081374
C19	C20	1.382777
C20	H32	1.080827
C21	H33	1.095823
C21	C22	1.510125
C21	H34	1.094946
C22	H36	1.090662
C22	H37	1.089910
C22	H35	1.090846

Solvation input


CPCM Dielectric	-0.03417641Eh
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	-1819.67984446	Eh
Nuclear Repulsion	1936.96659069	Eh
Electronic Energy	-3756.64643516	Eh
One Electron Energy	-6344.42905425	Eh
Two Electron Energy	2587.78261909	Eh
Potential Energy	-3634.18948712	Eh
Kinetic Energy	1814.50964266	Eh
Virial Ratio	2.00284937
Dispersion correction	-0.016101978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.18874	-39.89702	0.29172
y	-0.60423	-0.48556	-1.08979
z	-4.85132	6.12065	1.26933
μ [Debye]			4.31652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67984446	Eh
Final Single Point Energy	-1819.69594644
CPCM Dielectric	-0.03417641	Eh
Nuclear Repulsion	1936.96659069	Eh
Dispersion correction	-0.016101978	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License