etobenzanid_CONF61_gas

Title:	etobenzanid_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379519
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_CONF61_gas
Cl	-2.701527	-1.889250	0.268960
Cl	-5.802624	-1.835010	0.261260
O	4.921365	0.235317	0.210432
O	6.692127	-1.089314	0.678071
O	-0.763376	2.870538	-0.460439
N	-1.415302	0.707394	-0.134990
C	0.921205	1.256705	-0.082150
C	3.612441	0.516358	0.158702
C	-2.800711	0.791511	-0.147315
C	1.289688	0.135520	0.650138
C	1.929642	2.024595	-0.667564
C	-0.487692	1.712589	-0.240067
C	2.618933	-0.238510	0.779017
C	3.251650	1.658180	-0.561506
C	-3.533626	-0.391857	0.036047
C	-3.505314	1.982474	-0.326876
C	5.347712	-0.952283	0.849649
C	-4.921427	-0.376317	0.036293
C	-4.888449	1.978281	-0.318812
C	-5.609281	0.812024	-0.140501
C	7.105616	-1.425898	-0.634879
C	8.575873	-1.770505	-0.600763
H	0.548999	-0.456573	1.174637
H	1.662540	2.915869	-1.218736
H	2.855048	-1.106673	1.378156
H	4.026718	2.249046	-1.031051
H	-1.049436	-0.229622	-0.093619
H	-2.968061	2.903452	-0.475342
H	5.160624	-0.889119	1.927712
H	4.787728	-1.808642	0.434167
H	-5.415469	2.912042	-0.459513
H	-6.689420	0.814198	-0.137773
H	6.522536	-2.281664	-1.003028
H	6.927530	-0.594058	-1.323174
H	8.770591	-2.616826	0.056962
H	9.170006	-0.925293	-0.255562
H	8.918224	-2.034082	-1.601149

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	1.728821
Cl2	C18	1.718983
O3	C8	1.339754
O3	C17	1.414484
O4	C17	1.362229
O4	C21	1.417074
O5	C12	1.210542
N6	H27	1.006761
N6	C9	1.388015
N6	C12	1.371830
C7	C12	1.489214
C7	C10	1.388914
C7	C11	1.396177
C8	C13	1.393440
C8	C14	1.397364
C9	C15	1.403975
C9	C16	1.395385
C10	H23	1.083648
C10	C13	1.386867
C11	H24	1.081436
C11	C14	1.375941
C13	H25	1.080937
C14	H26	1.081816
C15	C18	1.387888
C16	C19	1.383165
C16	H28	1.076514
C17	H30	1.104336
C17	H29	1.095998
C18	C20	1.384396
C19	C20	1.382588
C19	H31	1.081414
C20	H32	1.080145
C21	C22	1.510488
C21	H33	1.099023
C21	H34	1.094268
C22	H36	1.089285
C22	H35	1.089393
C22	H37	1.089701

Total SCF energy

	Value	Units
Total Energy	-1819.66908014	Eh
Nuclear Repulsion	1899.04475615	Eh
Electronic Energy	-3718.71383629	Eh
One Electron Energy	-6268.38545873	Eh
Two Electron Energy	2549.67162244	Eh
Potential Energy	-3634.24731775	Eh
Kinetic Energy	1814.57823760	Eh
Virial Ratio	2.00280552
Dispersion correction	-0.014975483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.02796	-51.22936	0.79860
y	3.90111	-4.73212	-0.83101
z	-3.39175	3.22150	-0.17025
μ [Debye]			2.96130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.66908014	Eh
Final Single Point Energy	-1819.68405563
Nuclear Repulsion	1899.04475615	Eh
Dispersion correction	-0.014975483	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License