etobenzanid_CONF79_octanol

Title:	etobenzanid_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379476
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_CONF79_octanol
Cl	-2.741299	-1.832669	0.582472
Cl	-5.774360	-1.369484	1.016594
O	4.853380	-1.007810	-1.203448
O	6.456114	-0.784337	0.461555
O	-0.389386	2.553223	-0.883416
N	-1.239019	0.513283	-0.325154
C	1.095382	0.714697	-0.847140
C	3.671196	-0.373805	-1.073006
C	-2.590758	0.779411	-0.146984
C	2.227989	1.507253	-0.683136
C	1.275586	-0.633468	-1.161854
C	-0.235934	1.358892	-0.701202
C	3.503167	0.979998	-0.784247
C	2.542284	-1.169230	-1.275963
C	-3.417636	-0.270303	0.287708
C	-3.180515	2.023057	-0.379483
C	6.088731	-0.427568	-0.817513
C	-4.777807	-0.069476	0.482915
C	-4.538187	2.202612	-0.180102
C	-5.350118	1.169808	0.252020
C	5.806799	-0.086328	1.517576
C	6.483707	-0.434831	2.821182
H	2.121783	2.559679	-0.455195
H	0.434072	-1.288656	-1.352144
H	4.342894	1.642617	-0.630806
H	2.666112	-2.214877	-1.527682
H	-0.953532	-0.424058	-0.086878
H	-2.583529	2.854063	-0.713501
H	6.825380	-0.861768	-1.492024
H	6.079911	0.658539	-0.958842
H	-4.970816	3.176278	-0.366656
H	-6.409246	1.320139	0.407311
H	5.860135	0.994673	1.339601
H	4.747087	-0.358308	1.570758
H	5.983243	0.084887	3.638559
H	7.531884	-0.133626	2.824924
H	6.429293	-1.504721	3.026639

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	1.727804
Cl2	C18	1.722774
O3	C8	1.347789
O3	C17	1.418351
O4	C17	1.377777
O4	C21	1.422676
O5	C12	1.217857
N6	C9	1.389161
N6	H27	1.008408
N6	C12	1.364788
C7	C11	1.396090
C7	C12	1.486165
C7	C10	1.392064
C8	C14	1.395828
C8	C13	1.394417
C9	C16	1.395896
C9	C15	1.405199
C10	H23	1.082052
C10	C13	1.383582
C11	H24	1.083341
C11	C14	1.380067
C13	H25	1.080625
C14	H26	1.082623
C15	C18	1.388705
C16	H28	1.076351
C16	C19	1.383931
C17	H29	1.089104
C17	H30	1.095299
C18	C20	1.384441
C19	H31	1.081663
C19	C20	1.382984
C20	H32	1.080956
C21	H34	1.095350
C21	H33	1.096851
C21	C22	1.509651
C22	H37	1.090797
C22	H35	1.090264
C22	H36	1.090602

Solvation input


CPCM Dielectric	-0.02682194Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68866290	Eh
Nuclear Repulsion	1925.38827734	Eh
Electronic Energy	-3745.07694024	Eh
One Electron Energy	-6321.42622615	Eh
Two Electron Energy	2576.34928591	Eh
Potential Energy	-3634.20523137	Eh
Kinetic Energy	1814.51656848	Eh
Virial Ratio	2.00285040
Dispersion correction	-0.016023625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.42747	-46.57768	0.84978
y	10.42397	-10.20258	0.22139
z	2.75927	-2.47909	0.28018
μ [Debye]			2.34293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6886629	Eh
Final Single Point Energy	-1819.70468652
CPCM Dielectric	-0.02682194	Eh
Nuclear Repulsion	1925.38827734	Eh
Dispersion correction	-0.016023625	Eh

Report data

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