etobenzanid_CONF19_octanol

Title:	etobenzanid_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379502
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_CONF19_octanol
Cl	-2.446130	-1.850071	0.339860
Cl	-5.541702	-1.925369	0.336158
O	5.096802	0.596638	0.026986
O	5.264075	-1.661764	0.583355
O	-0.717250	2.927751	-0.725099
N	-1.261410	0.793962	-0.133587
C	1.047359	1.444280	-0.204965
C	3.768412	0.824445	0.014980
C	-2.650665	0.815093	-0.149093
C	1.997755	2.128437	-0.964770
C	1.489078	0.473238	0.688632
C	-0.382588	1.811271	-0.374113
C	3.336592	1.817086	-0.867541
C	2.834150	0.159341	0.806337
C	-3.334333	-0.393083	0.068048
C	-3.410393	1.967507	-0.358870
C	5.646096	-0.374479	0.897988
C	-4.722383	-0.433385	0.070035
C	-4.792784	1.906920	-0.351194
C	-5.463987	0.716588	-0.139634
C	5.850634	-2.226020	-0.587044
C	7.288170	-2.657941	-0.382741
H	1.685922	2.900879	-1.655453
H	0.793844	-0.051433	1.333448
H	4.063463	2.340639	-1.475994
H	3.122664	-0.603432	1.514570
H	-0.845840	-0.112778	0.016582
H	-2.925005	2.913011	-0.529751
H	6.725018	-0.215613	0.821476
H	5.334578	-0.185334	1.928897
H	-5.358759	2.813844	-0.516018
H	-6.544205	0.677481	-0.136297
H	5.234572	-3.093436	-0.827005
H	5.774380	-1.537371	-1.434160
H	7.956706	-1.817246	-0.193170
H	7.645136	-3.156445	-1.285044
H	7.378054	-3.362422	0.445153

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	1.727889
Cl2	C18	1.722824
O3	C17	1.415428
O3	C8	1.347835
O4	C17	1.379143
O4	C21	1.425577
O5	C12	1.217258
N6	C9	1.389502
N6	C12	1.365686
N6	H27	1.008676
C7	C12	1.485948
C7	C11	1.391601
C7	C10	1.395932
C8	C13	1.396656
C8	C14	1.393361
C9	C16	1.396156
C9	C15	1.405077
C10	H23	1.082104
C10	C13	1.377998
C11	H24	1.083706
C11	C14	1.386219
C13	H25	1.082896
C14	H26	1.080119
C15	C18	1.388636
C16	C19	1.383739
C16	H28	1.076466
C17	H30	1.093432
C17	H29	1.093236
C18	C20	1.384332
C19	H31	1.081668
C19	C20	1.382809
C20	H32	1.080931
C21	C22	1.514861
C21	H34	1.094375
C21	H33	1.090653
C22	H37	1.090771
C22	H35	1.090709
C22	H36	1.090909

Solvation input


CPCM Dielectric	-0.02464857Eh
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	-1819.69120848	Eh
Nuclear Repulsion	1924.71357807	Eh
Electronic Energy	-3744.40478655	Eh
One Electron Energy	-6320.50627365	Eh
Two Electron Energy	2576.10148709	Eh
Potential Energy	-3634.20891400	Eh
Kinetic Energy	1814.51770552	Eh
Virial Ratio	2.00285117
Dispersion correction	-0.015702999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.56010	-47.00627	1.55383
y	2.75015	-3.67027	-0.92012
z	-2.65239	2.91526	0.26288
μ [Debye]			4.63843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69120848	Eh
Final Single Point Energy	-1819.70691148
CPCM Dielectric	-0.02464857	Eh
Nuclear Repulsion	1924.71357807	Eh
Dispersion correction	-0.015702999	Eh

Report data

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