etobenzanid_CONF125_octanol

Title:	etobenzanid_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379507
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_CONF125_octanol
Cl	-2.973858	-1.636797	-0.249838
Cl	-5.981142	-0.803660	-0.105114
O	5.080843	-0.873349	-0.646352
O	5.874446	-0.371448	1.497452
O	-1.019706	0.285342	-1.811231
N	-1.052805	0.559444	0.430567
C	1.019318	-0.043629	-0.648423
C	3.758924	-0.624946	-0.572057
C	-2.412302	0.895462	0.507162
C	1.623114	-0.498161	0.520384
C	1.810013	0.093898	-1.790528
C	-0.427363	0.274014	-0.746798
C	2.978341	-0.783601	0.571817
C	3.159746	-0.183485	-1.754120
C	-3.404563	-0.037320	0.196838
C	-2.781430	2.160887	0.944644
C	5.788679	-1.314574	0.497987
C	-4.744450	0.326566	0.295543
C	-4.116917	2.502365	1.068222
C	-5.103857	1.591735	0.731976
C	6.819769	0.675620	1.315920
C	6.324142	1.821660	0.457014
H	1.043412	-0.659204	1.420746
H	1.368284	0.434036	-2.717879
H	3.394220	-1.127687	1.507814
H	3.764260	-0.064103	-2.644448
H	-0.486336	0.820970	1.224481
H	-2.008477	2.879724	1.184652
H	5.306985	-2.200488	0.922374
H	6.773204	-1.595629	0.110892
H	-4.393700	3.489315	1.413025
H	-6.148712	1.857807	0.813197
H	7.038857	1.041135	2.320821
H	7.754161	0.269351	0.910025
H	5.349940	2.178691	0.794137
H	6.250789	1.557432	-0.597245
H	7.024082	2.655238	0.536594

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	1.715620
Cl2	C18	1.722598
O3	C17	1.416059
O3	C8	1.347106
O4	C17	1.376871
O4	C21	1.422301
O5	C12	1.218202
N6	C9	1.402500
N6	H27	1.009744
N6	C12	1.363391
C7	C10	1.391862
C7	C12	1.484406
C7	C11	1.395893
C8	C14	1.396845
C8	C13	1.393890
C9	C16	1.388865
C9	C15	1.396770
C10	C13	1.385915
C10	H23	1.082885
C11	C14	1.378422
C11	H24	1.082034
C13	H25	1.080482
C14	H26	1.082762
C15	C18	1.391924
C16	C19	1.383981
C16	H28	1.082491
C17	H29	1.094064
C17	H30	1.094588
C18	C20	1.385749
C19	H31	1.081466
C19	C20	1.384326
C20	H32	1.081255
C21	H33	1.091525
C21	H34	1.096765
C21	C22	1.515511
C22	H35	1.090959
C22	H37	1.091376
C22	H36	1.089339

Solvation input


CPCM Dielectric	-0.03466289Eh
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	-1819.68941092	Eh
Nuclear Repulsion	1951.40206659	Eh
Electronic Energy	-3771.09147751	Eh
One Electron Energy	-6375.02568515	Eh
Two Electron Energy	2603.93420764	Eh
Potential Energy	-3634.21981573	Eh
Kinetic Energy	1814.53040481	Eh
Virial Ratio	2.00284316
Dispersion correction	-0.016744385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.83832	-49.58675	2.25157
y	14.08965	-12.72742	1.36223
z	7.06716	-4.74350	2.32367
μ [Debye]			8.92336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68941092	Eh
Final Single Point Energy	-1819.70615531
CPCM Dielectric	-0.03466289	Eh
Nuclear Repulsion	1951.40206659	Eh
Dispersion correction	-0.016744385	Eh

Report data

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