etobenzanid_CONF55_octanol

Title:	etobenzanid_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379483
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_octanol
Cl	-2.874989	-1.803966	0.672024
Cl	-5.959433	-1.507327	0.714830
O	4.803000	-0.636545	-0.634947
O	7.044974	-0.646696	-0.369996
O	-0.599601	2.656854	-0.664729
N	-1.404682	0.582389	-0.172994
C	0.955024	0.885272	-0.491236
C	3.581913	-0.088938	-0.569924
C	-2.779424	0.779754	-0.156628
C	2.037189	1.726298	-0.252749
C	1.212683	-0.455528	-0.789435
C	-0.410208	1.470561	-0.462377
C	3.338033	1.253824	-0.278234
C	2.503872	-0.937699	-0.831264
C	-3.594741	-0.298361	0.226247
C	-3.402261	1.976916	-0.513858
C	5.933475	0.146993	-0.265955
C	-4.977764	-0.171824	0.246682
C	-4.781971	2.082721	-0.486774
C	-5.583660	1.020971	-0.108779
C	7.254353	-1.574752	0.693301
C	7.772676	-0.921815	1.956556
H	1.871775	2.772661	-0.032234
H	0.410826	-1.144444	-1.025502
H	4.142883	1.947638	-0.078414
H	2.687816	-1.976392	-1.074936
H	-1.098807	-0.336774	0.108750
H	-2.816521	2.828131	-0.815563
H	6.058396	0.977468	-0.967727
H	5.780461	0.548635	0.744850
H	-5.241249	3.020198	-0.769958
H	-6.660474	1.114323	-0.091156
H	6.342447	-2.143209	0.902073
H	7.990087	-2.284343	0.313216
H	7.992651	-1.693095	2.696000
H	7.047648	-0.242443	2.406958
H	8.693241	-0.367595	1.769526

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	1.727312
Cl2	C18	1.722325
O3	C17	1.424100
O3	C8	1.339834
O4	C21	1.426789
O4	C17	1.369743
O5	C12	1.218239
N6	H27	1.008861
N6	C9	1.388934
N6	C12	1.364394
C7	C12	1.485683
C7	C11	1.397518
C7	C10	1.391144
C8	C13	1.395554
C8	C14	1.396734
C9	C15	1.404873
C9	C16	1.395971
C10	H23	1.082065
C10	C13	1.384224
C11	H24	1.083193
C11	C14	1.378915
C13	H25	1.081244
C14	H26	1.082633
C15	C18	1.388950
C16	C19	1.384026
C16	H28	1.076422
C17	H29	1.094430
C17	H30	1.098388
C18	C20	1.384277
C19	C20	1.383076
C19	H31	1.081662
C20	H32	1.080997
C21	H34	1.090545
C21	C22	1.513538
C21	H33	1.094670
C22	H37	1.090679
C22	H35	1.090889
C22	H36	1.090905

Solvation input


CPCM Dielectric	-0.02690605Eh
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	-1819.68981655	Eh
Nuclear Repulsion	1900.13033020	Eh
Electronic Energy	-3719.82014675	Eh
One Electron Energy	-6270.97506662	Eh
Two Electron Energy	2551.15491987	Eh
Potential Energy	-3634.21456480	Eh
Kinetic Energy	1814.52474825	Eh
Virial Ratio	2.00284651
Dispersion correction	-0.015218826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.56550	-51.52831	1.03718
y	7.34930	-7.76495	-0.41565
z	1.97596	-1.14214	0.83382
μ [Debye]			3.54376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68981655	Eh
Final Single Point Energy	-1819.70503537
CPCM Dielectric	-0.02690605	Eh
Nuclear Repulsion	1900.1303302	Eh
Dispersion correction	-0.015218826	Eh

Report data

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