etobenzanid_CONF28_water

Title:	etobenzanid_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379452
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_CONF28_water
Cl	-3.414528	-1.231137	-1.334372
Cl	-3.743422	-2.100136	1.650289
O	4.439944	-0.021080	-0.396170
O	4.041001	-1.379425	1.459323
O	-0.637022	2.103736	-3.463746
N	-1.730529	1.154949	-1.748003
C	0.703723	1.052396	-1.827313
C	3.195009	0.259959	-0.844264
C	-1.846923	0.755659	-0.409077
C	1.795857	1.915266	-1.890819
C	0.884772	-0.217574	-1.290125
C	-0.589764	1.488931	-2.406645
C	3.024008	1.532171	-1.391667
C	2.116835	-0.622313	-0.803342
C	-2.634513	-0.349149	-0.082809
C	-1.211035	1.457799	0.608085
C	4.693682	-1.255430	0.245694
C	-2.769000	-0.739786	1.245300
C	-1.330930	1.046582	1.923323
C	-2.111989	-0.049991	2.250510
C	4.515409	-0.513470	2.485534
C	3.854208	-0.899422	3.785910
H	1.684185	2.905473	-2.313280
H	0.067597	-0.926532	-1.260019
H	3.862574	2.215882	-1.426176
H	2.205365	-1.622150	-0.403975
H	-2.590245	1.319318	-2.257809
H	-0.624144	2.332552	0.362760
H	4.378641	-2.092366	-0.382444
H	5.781401	-1.280091	0.360900
H	-0.826629	1.594844	2.706676
H	-2.216923	-0.364059	3.279561
H	5.605477	-0.598481	2.568254
H	4.287143	0.530290	2.248041
H	4.204777	-0.241233	4.580604
H	4.093151	-1.924191	4.071526
H	2.769761	-0.799858	3.727951

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	1.718353
Cl2	C18	1.721646
O3	C8	1.352640
O3	C17	1.414211
O4	C17	1.383569
O4	C21	1.424096
O5	C12	1.223798
N6	C12	1.358933
N6	H27	1.012932
N6	C9	1.402035
C7	C12	1.483003
C7	C11	1.390746
C7	C10	1.393318
C8	C13	1.395498
C8	C14	1.393749
C9	C15	1.395475
C9	C16	1.389954
C10	H23	1.082337
C10	C13	1.379953
C11	H24	1.082267
C11	C14	1.385190
C13	H25	1.082518
C14	H26	1.080280
C15	C18	1.390884
C16	C19	1.383230
C16	H28	1.081581
C17	H30	1.094081
C17	H29	1.092827
C18	C20	1.384893
C19	H31	1.080996
C19	C20	1.385488
C20	H32	1.081016
C21	H33	1.096502
C21	H34	1.094506
C21	C22	1.509014
C22	H37	1.090549
C22	H36	1.090331
C22	H35	1.089794

Solvation input


CPCM Dielectric	-0.03706070Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.67865451	Eh
Nuclear Repulsion	2030.38334999	Eh
Electronic Energy	-3850.06200450	Eh
One Electron Energy	-6531.67619429	Eh
Two Electron Energy	2681.61418978	Eh
Potential Energy	-3634.20659099	Eh
Kinetic Energy	1814.52793648	Eh
Virial Ratio	2.00283860
Dispersion correction	-0.018288334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.43295	-38.18136	1.25159
y	6.52234	-6.67534	-0.15300
z	14.96763	-12.31669	2.65094
μ [Debye]			7.46154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67865451	Eh
Final Single Point Energy	-1819.69694285
CPCM Dielectric	-0.0370607	Eh
Nuclear Repulsion	2030.38334999	Eh
Dispersion correction	-0.018288334	Eh

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