etobenzanid_CONF61_octanol

Title:	etobenzanid_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379481
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_CONF61_octanol
Cl	-2.759210	-1.899024	0.220933
Cl	-5.854069	-1.813279	0.138344
O	4.915782	0.222755	0.186489
O	6.714051	-1.059282	0.658731
O	-0.769921	2.860132	-0.406672
N	-1.430479	0.702443	-0.075494
C	0.910675	1.239049	-0.052883
C	3.605136	0.500661	0.149181
C	-2.816530	0.796962	-0.115886
C	1.293636	0.139247	0.708719
C	1.905812	1.980864	-0.694524
C	-0.497689	1.693428	-0.188921
C	2.625266	-0.231925	0.818116
C	3.230411	1.614491	-0.607587
C	-3.565321	-0.385285	0.012725
C	-3.512172	1.997028	-0.273571
C	5.360563	-0.964769	0.831856
C	-4.953440	-0.353855	-0.023385
C	-4.895686	2.006894	-0.307213
C	-5.631005	0.842098	-0.186369
C	7.137142	-1.460202	-0.640829
C	8.623284	-1.722046	-0.601324
H	0.565557	-0.437859	1.266282
H	1.639390	2.847215	-1.285489
H	2.875411	-1.082174	1.437736
H	3.989653	2.186681	-1.125749
H	-1.063791	-0.235907	-0.023147
H	-2.976932	2.925251	-0.374563
H	5.169672	-0.901025	1.907301
H	4.824875	-1.830142	0.413821
H	-5.410457	2.949813	-0.433406
H	-6.711370	0.857876	-0.217033
H	6.596478	-2.365446	-0.943505
H	6.912126	-0.683503	-1.378621
H	8.871521	-2.525891	0.092769
H	9.178310	-0.829438	-0.309159
H	8.968449	-2.017156	-1.592304

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	1.727591
Cl2	C18	1.722558
O3	C8	1.340305
O3	C17	1.422864
O4	C17	1.367785
O4	C21	1.424289
O5	C12	1.217672
N6	H27	1.008812
N6	C9	1.389857
N6	C12	1.365655
C7	C12	1.486087
C7	C10	1.391496
C7	C11	1.397244
C8	C13	1.394382
C8	C14	1.397760
C9	C15	1.405324
C9	C16	1.396045
C10	H23	1.083525
C10	C13	1.386714
C11	H24	1.082028
C11	C14	1.377080
C13	H25	1.081399
C14	H26	1.082747
C15	C18	1.388944
C16	H28	1.076234
C16	C19	1.383958
C17	H29	1.094114
C17	H30	1.100266
C18	C20	1.384183
C19	C20	1.382768
C19	H31	1.081670
C20	H32	1.080915
C21	C22	1.509550
C21	H33	1.096995
C21	H34	1.094637
C22	H35	1.090667
C22	H37	1.090078
C22	H36	1.090946

Solvation input


CPCM Dielectric	-0.02680617Eh
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	-1819.69162965	Eh
Nuclear Repulsion	1895.57245846	Eh
Electronic Energy	-3715.26408811	Eh
One Electron Energy	-6261.81840338	Eh
Two Electron Energy	2546.55431527	Eh
Potential Energy	-3634.20803604	Eh
Kinetic Energy	1814.51640640	Eh
Virial Ratio	2.00285212
Dispersion correction	-0.014920308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.52277	-51.80005	0.72272
y	3.88323	-5.33305	-1.44982
z	-2.95106	2.82696	-0.12410
μ [Debye]			4.12970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69162965	Eh
Final Single Point Energy	-1819.70654995
CPCM Dielectric	-0.02680617	Eh
Nuclear Repulsion	1895.57245846	Eh
Dispersion correction	-0.014920308	Eh

Report data

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