etobenzanid_CONF9_water

Title:	etobenzanid_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379426
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_CONF9_water
Cl	-2.860268	-1.862711	-0.463029
Cl	-5.888388	-1.370293	-0.838668
O	4.820790	-1.056295	1.013421
O	6.259005	0.135191	-0.391834
O	-0.400387	2.535391	0.777933
N	-1.288590	0.499043	0.272348
C	1.063027	0.680285	0.729044
C	3.632561	-0.422832	0.909244
C	-2.642208	0.781481	0.122206
C	1.239836	-0.667082	1.052034
C	2.196620	1.462739	0.527881
C	-0.265523	1.333747	0.607464
C	2.504983	-1.210391	1.144852
C	3.471073	0.927194	0.600176
C	-3.497882	-0.274491	-0.233752
C	-3.205467	2.045578	0.303073
C	6.027057	-0.325207	0.891220
C	-4.859281	-0.060195	-0.402188
C	-4.565647	2.238360	0.132816
C	-5.406034	1.198689	-0.221286
C	6.560984	-0.874105	-1.350723
C	6.912308	-0.203061	-2.655639
H	0.399521	-1.314432	1.269750
H	2.093613	2.511091	0.281478
H	2.627017	-2.252626	1.410044
H	4.311808	1.576538	0.405210
H	-1.026763	-0.453531	0.067544
H	-2.588581	2.884320	0.573817
H	6.019124	0.543402	1.554782
H	6.800117	-1.025870	1.220432
H	-4.976600	3.227849	0.278524
H	-6.466465	1.358804	-0.354851
H	7.397753	-1.485794	-0.993431
H	5.705539	-1.541650	-1.492974
H	7.787382	0.439529	-2.555710
H	6.082290	0.397624	-3.029372
H	7.137142	-0.960072	-3.406390

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	1.726720
Cl2	C18	1.722188
O3	C17	1.415805
O3	C8	1.350562
O4	C17	1.382749
O4	C21	1.424548
O5	C12	1.221145
N6	C9	1.390897
N6	H27	1.008908
N6	C12	1.362241
C7	C10	1.396775
C7	C12	1.485543
C7	C11	1.392025
C8	C13	1.395418
C8	C14	1.394336
C9	C16	1.395677
C9	C15	1.404977
C10	H23	1.082863
C10	C13	1.379999
C11	H24	1.081835
C11	C14	1.384292
C13	H25	1.082346
C14	H26	1.080044
C15	C18	1.388417
C16	H28	1.075797
C16	C19	1.384284
C17	H29	1.093096
C17	H30	1.094043
C18	C20	1.384360
C19	H31	1.081296
C19	C20	1.382951
C20	H32	1.080736
C21	H34	1.094366
C21	H33	1.096359
C21	C22	1.508819
C22	H35	1.090258
C22	H36	1.090609
C22	H37	1.089607

Solvation input


CPCM Dielectric	-0.02972521Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68346032	Eh
Nuclear Repulsion	1918.61996895	Eh
Electronic Energy	-3738.30342927	Eh
One Electron Energy	-6308.41112884	Eh
Two Electron Energy	2570.10769957	Eh
Potential Energy	-3634.19147690	Eh
Kinetic Energy	1814.50801658	Eh
Virial Ratio	2.00285226
Dispersion correction	-0.015555535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.83186	-49.47541	1.35646
y	7.97005	-9.01898	-1.04893
z	-2.74543	2.60049	-0.14495
μ [Debye]			4.37399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68346032	Eh
Final Single Point Energy	-1819.69901585
CPCM Dielectric	-0.02972521	Eh
Nuclear Repulsion	1918.61996895	Eh
Dispersion correction	-0.015555535	Eh

Report data

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