etobenzanid_CONF30_octanol

Title:	etobenzanid_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379496
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_CONF30_octanol
Cl	-3.393548	-1.101319	-1.386883
Cl	-3.665874	-2.256990	1.507137
O	4.448893	0.076983	-0.344269
O	3.979433	-1.535427	1.273442
O	-0.652148	2.493178	-3.193032
N	-1.700600	1.297981	-1.604394
C	0.729227	1.257996	-1.723759
C	3.216451	0.387063	-0.798661
C	-1.786469	0.771866	-0.309096
C	0.932691	-0.073780	-1.380407
C	1.799766	2.144705	-1.636177
C	-0.576469	1.747369	-2.231663
C	2.163415	-0.517884	-0.926274
C	3.025111	1.720703	-1.163188
C	-2.575684	-0.354602	-0.072662
C	-1.116076	1.361354	0.757331
C	4.709643	-1.222916	0.146591
C	-2.680699	-0.875884	1.212489
C	-1.200922	0.816099	2.025370
C	-1.985730	-0.300328	2.262791
C	4.329060	-0.807431	2.443793
C	3.530244	-1.351718	3.602682
H	0.130833	-0.795200	-1.475379
H	1.669483	3.183638	-1.911676
H	2.269462	-1.563172	-0.674734
H	3.846106	2.420774	-1.071039
H	-2.570643	1.517342	-2.073090
H	-0.526916	2.252550	0.589954
H	4.479675	-1.977164	-0.611202
H	5.787837	-1.225373	0.337678
H	-0.665504	1.275718	2.844687
H	-2.064277	-0.717688	3.257122
H	5.404498	-0.906674	2.637157
H	4.119279	0.259892	2.317610
H	3.745316	-2.405877	3.781665
H	2.457973	-1.241336	3.434016
H	3.781101	-0.800915	4.509536

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	1.718623
Cl2	C18	1.721871
O3	C8	1.349643
O3	C17	1.413744
O4	C21	1.421949
O4	C17	1.378645
O5	C12	1.219093
N6	C12	1.363483
N6	H27	1.012309
N6	C9	1.400702
C7	C12	1.484013
C7	C10	1.390293
C7	C11	1.392831
C8	C14	1.395739
C8	C13	1.394309
C9	C15	1.395597
C9	C16	1.390751
C10	H23	1.082794
C10	C13	1.384972
C11	H24	1.082707
C11	C14	1.380205
C13	H25	1.080345
C14	H26	1.082877
C15	C18	1.390819
C16	C19	1.382904
C16	H28	1.081367
C17	H30	1.094999
C17	H29	1.093630
C18	C20	1.384695
C19	H31	1.081297
C19	C20	1.385172
C20	H32	1.081228
C21	H34	1.095038
C21	H33	1.097181
C21	C22	1.509099
C22	H35	1.090661
C22	H36	1.091053
C22	H37	1.090274

Solvation input


CPCM Dielectric	-0.03011018Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68709934	Eh
Nuclear Repulsion	2039.16390948	Eh
Electronic Energy	-3858.85100883	Eh
One Electron Energy	-6549.16494928	Eh
Two Electron Energy	2690.31394045	Eh
Potential Energy	-3634.23097459	Eh
Kinetic Energy	1814.54387525	Eh
Virial Ratio	2.00283444
Dispersion correction	-0.018540928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.37460	-37.10913	1.26547
y	4.81189	-5.21624	-0.40435
z	15.10532	-12.63096	2.47437
μ [Debye]			7.13852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68709934	Eh
Final Single Point Energy	-1819.70564027
CPCM Dielectric	-0.03011018	Eh
Nuclear Repulsion	2039.16390948	Eh
Dispersion correction	-0.018540928	Eh

Report data

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