etobenzanid_CONF51_gas

Title:	etobenzanid_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379523
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_CONF51_gas
Cl	-2.900380	-1.908487	0.115264
Cl	-5.994163	-1.658711	0.120660
O	4.794124	-0.398601	-0.351682
O	7.034900	-0.374689	-0.065731
O	-0.672204	2.770363	0.009237
N	-1.452871	0.627124	-0.059113
C	0.913601	1.023803	-0.136664
C	3.561217	0.114977	-0.250561
C	-2.830225	0.798711	-0.061427
C	1.222409	-0.213668	-0.705406
C	1.956114	1.801086	0.350945
C	-0.465835	1.579405	-0.060952
C	2.523368	-0.663832	-0.764928
C	3.266657	1.357432	0.310426
C	-3.636768	-0.347796	0.016402
C	-3.457772	2.041982	-0.149872
C	5.892421	0.332543	0.158702
C	-5.021095	-0.245600	0.012690
C	-4.838620	2.122968	-0.159563
C	-5.631967	0.993369	-0.076838
C	7.194371	-1.541546	0.722066
C	8.592717	-2.072822	0.511022
H	0.451792	-0.832435	-1.149791
H	1.737106	2.771929	0.774344
H	2.756002	-1.616337	-1.221865
H	4.040998	1.996251	0.711918
H	-1.147072	-0.327009	0.038661
H	-2.863088	2.937687	-0.204802
H	5.990541	1.286763	-0.370807
H	5.728744	0.528893	1.232640
H	-5.305833	3.095620	-0.230202
H	-6.710040	1.062273	-0.080478
H	7.032674	-1.302904	1.782485
H	6.456473	-2.300919	0.445549
H	8.739992	-2.975389	1.103569
H	9.344731	-1.344394	0.812117
H	8.762510	-2.327181	-0.534476

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	1.728525
Cl2	C18	1.719128
O3	C17	1.414680
O3	C8	1.339421
O4	C17	1.362280
O4	C21	1.416902
O5	C12	1.210742
N6	C9	1.388003
N6	H27	1.006699
N6	C12	1.371526
C7	C12	1.489050
C7	C10	1.396483
C7	C11	1.388800
C8	C14	1.394692
C8	C13	1.395796
C9	C15	1.403940
C9	C16	1.395479
C10	H23	1.083606
C10	C13	1.377928
C11	H24	1.081558
C11	C14	1.384194
C13	H25	1.081747
C14	H26	1.081152
C15	C18	1.388099
C16	H28	1.076547
C16	C19	1.383255
C17	H29	1.095693
C17	H30	1.103941
C18	C20	1.384277
C19	C20	1.382837
C19	H31	1.081356
C20	H32	1.080279
C21	C22	1.510684
C21	H33	1.098901
C21	H34	1.094350
C22	H35	1.089692
C22	H36	1.089399
C22	H37	1.089309

Total SCF energy

	Value	Units
Total Energy	-1819.66929700	Eh
Nuclear Repulsion	1894.15909387	Eh
Electronic Energy	-3713.82839087	Eh
One Electron Energy	-6258.67878614	Eh
Two Electron Energy	2544.85039527	Eh
Potential Energy	-3634.24945820	Eh
Kinetic Energy	1814.58016120	Eh
Virial Ratio	2.00280458
Dispersion correction	-0.014905828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.35561	-53.36737	0.98824
y	5.43422	-5.81294	-0.37872
z	2.56913	-2.13435	0.43478
μ [Debye]			2.90821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.669297	Eh
Final Single Point Energy	-1819.68420283
Nuclear Repulsion	1894.15909387	Eh
Dispersion correction	-0.014905828	Eh

Report data

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