etobenzanid_CONF50_octanol

Title:	etobenzanid_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379486
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_CONF50_octanol
Cl	-2.997830	-1.892392	0.170323
Cl	-6.076150	-1.553113	0.190798
O	4.743388	-0.622968	0.031852
O	6.950945	-0.785219	-0.420195
O	-0.635279	2.693771	-0.420670
N	-1.469402	0.595762	-0.106682
C	0.909241	0.926754	-0.139879
C	3.529581	-0.060800	-0.046342
C	-2.843181	0.806643	-0.105095
C	1.950118	1.598510	-0.772999
C	1.208772	-0.239463	0.569342
C	-0.457575	1.504018	-0.229588
C	3.247719	1.115928	-0.741012
C	2.497683	-0.725847	0.620037
C	-3.682779	-0.313188	0.022366
C	-3.442276	2.062751	-0.219111
C	5.853435	0.015158	-0.588423
C	-5.063908	-0.168494	0.031438
C	-4.820817	2.185706	-0.207698
C	-5.645250	1.082208	-0.084683
C	7.501913	-0.802346	0.892935
C	8.795794	-1.577899	0.858077
H	1.749800	2.510921	-1.319438
H	0.444200	-0.774344	1.119733
H	4.017257	1.666643	-1.264818
H	2.717599	-1.625502	1.180819
H	-1.185901	-0.371639	-0.073644
H	-2.834918	2.945652	-0.320594
H	5.678435	0.110435	-1.664381
H	5.992971	1.013894	-0.149180
H	-5.260931	3.169530	-0.299412
H	-6.721237	1.186230	-0.078312
H	7.679069	0.224438	1.235053
H	6.806901	-1.265993	1.599753
H	9.224922	-1.617080	1.859339
H	9.528339	-1.110832	0.198579
H	8.637266	-2.604802	0.525708

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	1.727695
Cl2	C18	1.722556
O3	C17	1.422726
O3	C8	1.339953
O4	C21	1.424138
O4	C17	1.368734
O5	C12	1.218033
N6	H27	1.008627
N6	C9	1.389871
N6	C12	1.365221
C7	C12	1.486428
C7	C11	1.397417
C7	C10	1.391230
C8	C13	1.395242
C8	C14	1.396840
C9	C15	1.405415
C9	C16	1.396324
C10	H23	1.082228
C10	C13	1.384802
C11	H24	1.083327
C11	C14	1.378561
C13	H25	1.081595
C14	H26	1.082690
C15	C18	1.388717
C16	C19	1.384061
C16	H28	1.076428
C17	H30	1.099945
C17	H29	1.094252
C18	C20	1.384087
C19	C20	1.382943
C19	H31	1.081675
C20	H32	1.081022
C21	C22	1.508915
C21	H34	1.094350
C21	H33	1.096683
C22	H35	1.090051
C22	H37	1.090931
C22	H36	1.090739

Solvation input


CPCM Dielectric	-0.02630757Eh
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	-1819.69174340	Eh
Nuclear Repulsion	1890.81310167	Eh
Electronic Energy	-3710.50484507	Eh
One Electron Energy	-6252.43385947	Eh
Two Electron Energy	2541.92901440	Eh
Potential Energy	-3634.20671902	Eh
Kinetic Energy	1814.51497562	Eh
Virial Ratio	2.00285298
Dispersion correction	-0.014889984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.06755	-54.84016	1.22739
y	7.91616	-7.91226	0.00390
z	1.91972	-1.51777	0.40195
μ [Debye]			3.28283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6917434	Eh
Final Single Point Energy	-1819.70663339
CPCM Dielectric	-0.02630757	Eh
Nuclear Repulsion	1890.81310167	Eh
Dispersion correction	-0.014889984	Eh

Report data

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