etobenzanid_CONF4_gas

Title:	etobenzanid_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379525
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_CONF4_gas
Cl	-2.447161	-1.801891	0.575988
Cl	-5.544465	-1.728773	0.782259
O	5.162902	0.294945	-0.665543
O	5.433988	-1.951586	-0.056944
O	-0.605250	2.788836	-0.974357
N	-1.198570	0.718402	-0.227410
C	1.120899	1.213894	-0.641448
C	3.832641	0.517103	-0.663902
C	-2.583507	0.802305	-0.172215
C	2.110610	2.193781	-0.565697
C	1.517911	-0.114066	-0.746173
C	-0.298380	1.665172	-0.643785
C	3.444915	1.853783	-0.567564
C	2.857252	-0.472981	-0.752256
C	-3.299023	-0.343081	0.211402
C	-3.304564	1.958924	-0.472512
C	5.665270	-0.976858	-0.998256
C	-4.684266	-0.320642	0.299653
C	-4.685163	1.958676	-0.388464
C	-5.388033	0.832394	-0.002639
C	6.181766	-1.876236	1.143818
C	5.557496	-0.991232	2.206651
H	1.821587	3.234007	-0.505064
H	0.789250	-0.909377	-0.853088
H	4.206685	2.619653	-0.504186
H	3.115688	-1.519871	-0.808794
H	-0.810430	-0.136902	0.134162
H	-2.782052	2.852109	-0.768362
H	5.216243	-1.328761	-1.933015
H	6.737040	-0.806210	-1.153228
H	-5.223875	2.865302	-0.627659
H	-6.466093	0.838901	0.065729
H	6.244827	-2.901710	1.511111
H	7.208112	-1.549503	0.930718
H	5.601384	0.064897	1.947528
H	6.088660	-1.125199	3.150004
H	4.514149	-1.259686	2.371852

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	1.728212
Cl2	C18	1.719210
O3	C17	1.407322
O3	C8	1.348685
O4	C17	1.374647
O4	C21	1.416573
O5	C12	1.210813
N6	H27	1.006445
N6	C9	1.388574
N6	C12	1.371161
C7	C12	1.489299
C7	C11	1.389987
C7	C10	1.394792
C8	C13	1.395108
C8	C14	1.392644
C9	C15	1.403935
C9	C16	1.395661
C10	H23	1.081333
C10	C13	1.376943
C11	H24	1.083927
C11	C14	1.386611
C13	H25	1.082066
C14	H26	1.079798
C15	C18	1.388233
C16	C19	1.383155
C16	H28	1.076255
C17	H30	1.096279
C17	H29	1.095096
C18	C20	1.384254
C19	C20	1.382533
C19	H31	1.081386
C20	H32	1.080245
C21	H33	1.091090
C21	C22	1.517419
C21	H34	1.097976
C22	H36	1.090870
C22	H37	1.089923
C22	H35	1.088338

Total SCF energy

	Value	Units
Total Energy	-1819.67015937	Eh
Nuclear Repulsion	1941.60809019	Eh
Electronic Energy	-3761.27824957	Eh
One Electron Energy	-6353.84095653	Eh
Two Electron Energy	2592.56270696	Eh
Potential Energy	-3634.24889796	Eh
Kinetic Energy	1814.57873859	Eh
Virial Ratio	2.00280584
Dispersion correction	-0.016469799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.12465	-43.83463	1.29002
y	5.67802	-6.17881	-0.50080
z	1.33795	-1.08991	0.24804
μ [Debye]			3.57344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67015937	Eh
Final Single Point Energy	-1819.68662917
Nuclear Repulsion	1941.60809019	Eh
Dispersion correction	-0.016469799	Eh

Report data

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