etobenzanid_CONF29_water

Title:	etobenzanid_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379451
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_CONF29_water
Cl	-3.655213	-0.951964	-1.317856
Cl	-3.978461	-2.041165	1.591651
O	4.487304	0.129710	-0.348945
O	4.074974	-1.478409	1.292994
O	-0.662655	2.364427	-3.248833
N	-1.698934	1.237170	-1.607845
C	0.737718	1.202710	-1.742072
C	3.243997	0.405256	-0.806672
C	-1.798073	0.726273	-0.308849
C	0.969392	-0.117280	-1.373444
C	1.787633	2.115545	-1.671593
C	-0.576743	1.656205	-2.255781
C	2.211319	-0.525279	-0.915253
C	3.022868	1.727789	-1.192984
C	-2.706450	-0.299953	-0.039436
C	-1.041953	1.245575	0.738067
C	4.780676	-1.162889	0.146164
C	-2.840022	-0.793330	1.254895
C	-1.155706	0.721713	2.012419
C	-2.056257	-0.296263	2.281832
C	4.444776	-0.737670	2.451432
C	3.685581	-1.287509	3.634434
H	0.180402	-0.855052	-1.447552
H	1.634016	3.146890	-1.961968
H	2.341950	-1.563242	-0.646767
H	3.826750	2.448760	-1.114016
H	-2.565675	1.428962	-2.092845
H	-0.366452	2.069144	0.553603
H	4.547852	-1.925488	-0.600901
H	5.860686	-1.145652	0.320257
H	-0.552071	1.125614	2.813261
H	-2.158449	-0.693469	3.281937
H	5.525736	-0.820372	2.614521
H	4.214574	0.324438	2.323408
H	3.963185	-0.736521	4.532717
H	3.912533	-2.340327	3.804612
H	2.608161	-1.182477	3.500703

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	1.720357
Cl2	C18	1.722365
O3	C8	1.353238
O3	C17	1.414925
O4	C21	1.423877
O4	C17	1.383036
O5	C12	1.222748
N6	C9	1.399369
N6	C12	1.361883
N6	H27	1.011558
C7	C12	1.482350
C7	C10	1.389940
C7	C11	1.393039
C8	C14	1.395431
C8	C13	1.394313
C9	C16	1.391914
C9	C15	1.396736
C10	H23	1.082730
C10	C13	1.385202
C11	H24	1.082399
C11	C14	1.380300
C13	H25	1.080054
C14	H26	1.082710
C15	C18	1.391602
C16	H28	1.081015
C16	C19	1.382514
C17	H30	1.094087
C17	H29	1.092644
C18	C20	1.384183
C19	C20	1.385587
C19	H31	1.081138
C20	H32	1.080937
C21	H34	1.094284
C21	H33	1.096318
C21	C22	1.509369
C22	H36	1.090364
C22	H37	1.090756
C22	H35	1.089754

Solvation input


CPCM Dielectric	-0.03620992Eh
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	-1819.67831135	Eh
Nuclear Repulsion	2027.21137142	Eh
Electronic Energy	-3846.88968277	Eh
One Electron Energy	-6525.20266899	Eh
Two Electron Energy	2678.31298621	Eh
Potential Energy	-3634.19785293	Eh
Kinetic Energy	1814.51954157	Eh
Virial Ratio	2.00284305
Dispersion correction	-0.018255301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.68852	-39.22625	1.46227
y	3.97810	-4.42961	-0.45151
z	14.72737	-12.16391	2.56346
μ [Debye]			7.58863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67831135	Eh
Final Single Point Energy	-1819.69656665
CPCM Dielectric	-0.03620992	Eh
Nuclear Repulsion	2027.21137142	Eh
Dispersion correction	-0.018255301	Eh

Report data

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