etobenzanid_CONF10_gas

Title:	etobenzanid_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379537
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_CONF10_gas
Cl	-2.880081	-1.839843	0.510872
Cl	-5.935397	-1.355666	0.752686
O	4.775856	-1.120077	-0.915727
O	6.268128	0.130692	0.371549
O	-0.409616	2.531532	-0.790027
N	-1.310707	0.501796	-0.265447
C	1.044949	0.670224	-0.687912
C	3.596973	-0.470901	-0.825433
C	-2.667136	0.778727	-0.167492
C	2.183306	1.436176	-0.468542
C	1.207128	-0.679108	-1.002949
C	-0.280516	1.343278	-0.600019
C	3.450117	0.880218	-0.514542
C	2.463928	-1.243417	-1.076423
C	-3.528180	-0.268614	0.196876
C	-3.224607	2.033767	-0.416841
C	5.982230	-0.397712	-0.866016
C	-4.896251	-0.060836	0.306055
C	-4.590728	2.220498	-0.305637
C	-5.437701	1.188479	0.054900
C	6.499857	-0.817943	1.397519
C	6.943748	-0.080791	2.639598
H	2.075323	2.487555	-0.238131
H	0.354078	-1.304902	-1.237975
H	4.300855	1.504017	-0.282892
H	2.583293	-2.285764	-1.340832
H	-1.047786	-0.430799	0.007784
H	-2.586792	2.856200	-0.691976
H	6.739350	-1.122340	-1.188298
H	5.960312	0.440030	-1.570795
H	-5.002352	3.200739	-0.503754
H	-6.503657	1.340705	0.142338
H	5.592253	-1.393270	1.608333
H	7.270468	-1.534682	1.080948
H	7.120530	-0.789755	3.448115
H	6.179490	0.621488	2.972339
H	7.866860	0.472103	2.467538

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	1.728406
Cl2	C18	1.719270
O3	C17	1.406990
O3	C8	1.348832
O4	C17	1.375687
O4	C21	1.416411
O5	C12	1.210255
N6	C9	1.387871
N6	H27	1.006735
N6	C12	1.371614
C7	C11	1.395080
C7	C12	1.489156
C7	C10	1.389483
C8	C14	1.394119
C8	C13	1.394182
C9	C16	1.395734
C9	C15	1.403953
C10	H23	1.081733
C10	C13	1.384202
C11	H24	1.083766
C11	C14	1.379634
C13	H25	1.080066
C14	H26	1.081965
C15	C18	1.388060
C16	C19	1.383301
C16	H28	1.076524
C17	H30	1.094991
C17	H29	1.096441
C18	C20	1.384570
C19	C20	1.382900
C19	H31	1.081461
C20	H32	1.080315
C21	H33	1.095075
C21	H34	1.098987
C21	C22	1.511024
C22	H37	1.089694
C22	H36	1.089955
C22	H35	1.089762

Total SCF energy

	Value	Units
Total Energy	-1819.67209339	Eh
Nuclear Repulsion	1921.14227623	Eh
Electronic Energy	-3740.81436963	Eh
One Electron Energy	-6312.89652042	Eh
Two Electron Energy	2572.08215079	Eh
Potential Energy	-3634.24392941	Eh
Kinetic Energy	1814.57183602	Eh
Virial Ratio	2.00281072
Dispersion correction	-0.015655169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.84205	-49.61136	1.23070
y	8.09253	-8.64105	-0.54853
z	2.78858	-2.62497	0.16361
μ [Debye]			3.44998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67209339	Eh
Final Single Point Energy	-1819.68774856
Nuclear Repulsion	1921.14227623	Eh
Dispersion correction	-0.015655169	Eh

Report data

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