etobenzanid_CONF28_octanol

Title:	etobenzanid_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379498
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_octanol
Cl	-3.467556	-1.198778	-1.286135
Cl	-3.765109	-2.069177	1.703694
O	4.455015	0.005275	-0.396859
O	4.056863	-1.385393	1.431680
O	-0.653803	2.105746	-3.444252
N	-1.720612	1.133622	-1.724991
C	0.714875	1.048341	-1.834933
C	3.213582	0.272564	-0.851417
C	-1.827455	0.740484	-0.385426
C	1.804033	1.914050	-1.908683
C	0.904510	-0.218267	-1.293085
C	-0.587690	1.482693	-2.397727
C	3.035070	1.539171	-1.410335
C	2.139090	-0.614851	-0.806069
C	-2.640986	-0.342495	-0.046119
C	-1.152735	1.419890	0.623124
C	4.724482	-1.229868	0.235536
C	-2.761361	-0.734707	1.283364
C	-1.255479	1.003386	1.937878
C	-2.061280	-0.071215	2.277153
C	4.483910	-0.523739	2.478897
C	3.716622	-0.873824	3.730402
H	1.687711	2.900681	-2.338980
H	0.089439	-0.929846	-1.256089
H	3.871146	2.226090	-1.452313
H	2.230723	-1.610665	-0.397143
H	-2.583430	1.302998	-2.228076
H	-0.546117	2.279660	0.372916
H	4.439264	-2.065805	-0.409496
H	5.812037	-1.232861	0.364267
H	-0.717005	1.531958	2.712531
H	-2.151982	-0.388167	3.306934
H	5.562558	-0.641507	2.642272
H	4.308594	0.525290	2.218161
H	4.030066	-0.221145	4.545481
H	3.896516	-1.904118	4.039949
H	2.643200	-0.737514	3.590734

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	1.718743
Cl2	C18	1.721917
O3	C8	1.348785
O3	C17	1.413547
O4	C17	1.378646
O4	C21	1.421788
O5	C12	1.219746
N6	C12	1.363061
N6	H27	1.013034
N6	C9	1.400145
C7	C12	1.483939
C7	C11	1.390632
C7	C10	1.393254
C8	C14	1.394308
C8	C13	1.395904
C9	C15	1.396354
C9	C16	1.390688
C10	H23	1.082648
C10	C13	1.379977
C11	H24	1.082614
C11	C14	1.385154
C13	H25	1.082886
C14	H26	1.080399
C15	C18	1.391347
C16	C19	1.382971
C16	H28	1.081570
C17	H30	1.095151
C17	H29	1.093712
C18	C20	1.384901
C19	H31	1.081402
C19	C20	1.385348
C20	H32	1.081265
C21	H34	1.095071
C21	H33	1.097289
C21	C22	1.509157
C22	H36	1.090728
C22	H37	1.091019
C22	H35	1.090225

Solvation input


CPCM Dielectric	-0.02998027Eh
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	-1819.68748686	Eh
Nuclear Repulsion	2032.12978873	Eh
Electronic Energy	-3851.81727560	Eh
One Electron Energy	-6535.08380066	Eh
Two Electron Energy	2683.26652506	Eh
Potential Energy	-3634.22252242	Eh
Kinetic Energy	1814.53503556	Eh
Virial Ratio	2.00283954
Dispersion correction	-0.018361151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.44679	-38.14453	1.30225
y	6.36731	-6.51335	-0.14604
z	14.55320	-12.06400	2.48920
μ [Debye]			7.15023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68748686	Eh
Final Single Point Energy	-1819.70584801
CPCM Dielectric	-0.02998027	Eh
Nuclear Repulsion	2032.12978873	Eh
Dispersion correction	-0.018361151	Eh

Report data

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