etobenzanid_CONF9_gas

Title:	etobenzanid_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379516
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_CONF9_gas
Cl	-2.929499	-1.874314	-0.362270
Cl	-5.979540	-1.368872	-0.628093
O	4.775738	-1.096024	0.916798
O	6.315478	0.130333	-0.339526
O	-0.407118	2.542439	0.659348
N	-1.326632	0.497655	0.237011
C	1.038396	0.672628	0.619175
C	3.593950	-0.457080	0.795548
C	-2.681704	0.781621	0.136808
C	1.203859	-0.666367	0.974232
C	2.175676	1.432418	0.371970
C	-0.286621	1.345928	0.519837
C	2.462199	-1.224643	1.066374
C	3.443691	0.881402	0.436855
C	-3.556786	-0.277638	-0.152313
C	-3.224411	2.055705	0.311006
C	5.975738	-0.360923	0.899742
C	-4.923045	-0.061259	-0.268292
C	-4.589178	2.250391	0.197194
C	-5.449027	1.207314	-0.093901
C	6.635084	-0.848287	-1.311716
C	7.130434	-0.146154	-2.554651
H	0.353525	-1.288023	1.229168
H	2.065641	2.475221	0.106790
H	2.583961	-2.257568	1.364128
H	4.293698	1.497903	0.183800
H	-1.075309	-0.450624	0.011230
H	-2.576270	2.886698	0.530386
H	5.911548	0.498516	1.575024
H	6.725345	-1.065205	1.279913
H	-4.989115	3.245396	0.336256
H	-6.513667	1.365592	-0.185813
H	7.407162	-1.526531	-0.922469
H	5.759660	-1.461164	-1.550416
H	8.023593	0.443454	-2.350642
H	6.367224	0.516836	-2.961176
H	7.378072	-0.880182	-3.320971

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	1.728278
Cl2	C18	1.719154
O3	C17	1.407361
O3	C8	1.348916
O4	C17	1.375697
O4	C21	1.415980
O5	C12	1.210629
N6	C9	1.388127
N6	H27	1.006664
N6	C12	1.371561
C7	C10	1.395117
C7	C12	1.489588
C7	C11	1.389891
C8	C13	1.394044
C8	C14	1.393834
C9	C16	1.395767
C9	C15	1.404062
C10	H23	1.083751
C10	C13	1.379704
C11	H24	1.081604
C11	C14	1.384085
C13	H25	1.081858
C14	H26	1.080103
C15	C18	1.388141
C16	C19	1.383273
C16	H28	1.076459
C17	H29	1.094880
C17	H30	1.096565
C18	C20	1.384322
C19	H31	1.081352
C19	C20	1.382782
C20	H32	1.080258
C21	H34	1.094972
C21	H33	1.098923
C21	C22	1.511043
C22	H35	1.089491
C22	H36	1.089637
C22	H37	1.089664

Total SCF energy

	Value	Units
Total Energy	-1819.67221348	Eh
Nuclear Repulsion	1918.02279763	Eh
Electronic Energy	-3737.69501111	Eh
One Electron Energy	-6306.66213301	Eh
Two Electron Energy	2568.96712190	Eh
Potential Energy	-3634.24287076	Eh
Kinetic Energy	1814.57065728	Eh
Virial Ratio	2.00281144
Dispersion correction	-0.015584365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.71437	-50.46480	1.24957
y	8.12060	-8.66542	-0.54482
z	-3.26139	3.12808	-0.13332
μ [Debye]			3.48145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67221348	Eh
Final Single Point Energy	-1819.68779784
Nuclear Repulsion	1918.02279763	Eh
Dispersion correction	-0.015584365	Eh

Report data

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