etobenzanid_CONF55_water

Title:	etobenzanid_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379437
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_CONF55_water
Cl	-2.884913	-1.799821	0.684309
Cl	-5.965186	-1.494089	0.732415
O	4.808560	-0.635661	-0.638724
O	7.052382	-0.647703	-0.376293
O	-0.595919	2.655230	-0.618305
N	-1.407403	0.570534	-0.189643
C	0.955630	0.878085	-0.485051
C	3.583870	-0.089968	-0.570094
C	-2.782244	0.776184	-0.165374
C	2.036736	1.719246	-0.239631
C	1.216281	-0.460308	-0.791940
C	-0.409009	1.460356	-0.446643
C	3.338601	1.249780	-0.268507
C	2.508314	-0.939551	-0.837063
C	-3.599230	-0.296096	0.228813
C	-3.401692	1.973442	-0.525791
C	5.937179	0.152307	-0.272277
C	-4.981830	-0.164169	0.253770
C	-4.780986	2.085747	-0.490899
C	-5.585193	1.028971	-0.104316
C	7.252515	-1.571545	0.695464
C	7.772840	-0.914227	1.954800
H	1.873119	2.763120	-0.008308
H	0.418024	-1.151803	-1.030545
H	4.142178	1.942877	-0.062223
H	2.692690	-1.976424	-1.086341
H	-1.107770	-0.362760	0.049460
H	-2.817904	2.821455	-0.838559
H	6.060288	0.980558	-0.976079
H	5.788054	0.553794	0.738306
H	-5.237214	3.023486	-0.776618
H	-6.661271	1.126928	-0.082805
H	6.334522	-2.128720	0.905384
H	7.982126	-2.290473	0.322121
H	7.981498	-1.682978	2.699508
H	7.052398	-0.224554	2.395971
H	8.699604	-0.371386	1.767349

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	1.725953
Cl2	C18	1.721853
O3	C17	1.424415
O3	C8	1.342519
O4	C21	1.429056
O4	C17	1.376413
O5	C12	1.221527
N6	H27	1.008954
N6	C9	1.390348
N6	C12	1.361845
C7	C12	1.484168
C7	C11	1.397646
C7	C10	1.391608
C8	C13	1.395004
C8	C14	1.396383
C9	C15	1.404505
C9	C16	1.395365
C10	H23	1.081644
C10	C13	1.384227
C11	H24	1.082734
C11	C14	1.378789
C13	H25	1.081052
C14	H26	1.082238
C15	C18	1.389104
C16	C19	1.384298
C16	H28	1.075992
C17	H29	1.093843
C17	H30	1.097592
C18	C20	1.384144
C19	C20	1.383102
C19	H31	1.081265
C20	H32	1.080741
C21	H34	1.090218
C21	C22	1.512856
C21	H33	1.094176
C22	H37	1.090278
C22	H35	1.090461
C22	H36	1.090558

Solvation input


CPCM Dielectric	-0.03313949Eh
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	-1819.68075095	Eh
Nuclear Repulsion	1899.88510441	Eh
Electronic Energy	-3719.56585536	Eh
One Electron Energy	-6270.54554902	Eh
Two Electron Energy	2550.97969366	Eh
Potential Energy	-3634.19769376	Eh
Kinetic Energy	1814.51694281	Eh
Virial Ratio	2.00284583
Dispersion correction	-0.015206831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.59597	-51.62138	0.97460
y	7.31630	-7.80802	-0.49172
z	1.81841	-0.99054	0.82788
μ [Debye]			3.48237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68075095	Eh
Final Single Point Energy	-1819.69595778
CPCM Dielectric	-0.03313949	Eh
Nuclear Repulsion	1899.88510441	Eh
Dispersion correction	-0.015206831	Eh

Report data

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