etobenzanid_CONF69_octanol

Title:	etobenzanid_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379479
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_CONF69_octanol
Cl	-3.112150	-1.876540	-0.390269
Cl	-6.120809	-1.213329	-0.054640
O	4.743595	-1.489917	-0.547397
O	6.727514	-0.575184	0.239939
O	-0.220687	2.412503	0.044667
N	-1.292368	0.403620	-0.079239
C	1.104265	0.469730	-0.188406
C	3.601822	-0.780016	-0.450973
C	-2.627434	0.757405	0.070201
C	1.287999	-0.851429	0.222362
C	2.196532	1.151336	-0.717679
C	-0.183198	1.199533	-0.055821
C	2.517112	-1.466272	0.097702
C	3.429759	0.541313	-0.862285
C	-3.596876	-0.252392	-0.053691
C	-3.064379	2.053960	0.347012
C	5.993028	-0.904811	-0.877262
C	-4.946938	0.038550	0.092513
C	-4.414732	2.323716	0.485242
C	-5.367976	1.330026	0.359365
C	6.391551	0.651470	0.877691
C	7.460528	0.973580	1.894674
H	0.484585	-1.416248	0.679614
H	2.087683	2.178310	-1.040375
H	2.647803	-2.487031	0.433618
H	4.235549	1.115623	-1.296282
H	-1.127726	-0.566635	-0.300251
H	-2.354382	2.855880	0.452820
H	6.539307	-1.690536	-1.397283
H	5.867358	-0.055176	-1.557070
H	-4.728287	3.337089	0.696280
H	-6.420928	1.549537	0.466701
H	6.323062	1.453603	0.132881
H	5.417572	0.578996	1.373593
H	8.436864	1.097653	1.424494
H	7.537769	0.193730	2.653191
H	7.211885	1.906088	2.401541

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	1.728034
Cl2	C18	1.722448
O3	C8	1.347925
O3	C17	1.418535
O4	C17	1.377048
O4	C21	1.422772
O5	C12	1.217703
N6	C9	1.389207
N6	H27	1.008637
N6	C12	1.365388
C7	C10	1.395690
C7	C12	1.485851
C7	C11	1.392036
C8	C14	1.394523
C8	C13	1.395918
C9	C16	1.395923
C9	C15	1.405296
C10	H23	1.083316
C10	C13	1.379960
C11	H24	1.081969
C11	C14	1.383433
C13	H25	1.082529
C14	H26	1.080501
C15	C18	1.388773
C16	H28	1.076274
C16	C19	1.383954
C17	H29	1.089131
C17	H30	1.095359
C18	C20	1.384339
C19	H31	1.081563
C19	C20	1.382729
C20	H32	1.080932
C21	H34	1.095357
C21	H33	1.096745
C21	C22	1.510206
C22	H35	1.090732
C22	H37	1.090096
C22	H36	1.090633

Solvation input


CPCM Dielectric	-0.02674108Eh
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	-1819.68873302	Eh
Nuclear Repulsion	1917.64170759	Eh
Electronic Energy	-3737.33044062	Eh
One Electron Energy	-6306.00541612	Eh
Two Electron Energy	2568.67497550	Eh
Potential Energy	-3634.20683416	Eh
Kinetic Energy	1814.51810114	Eh
Virial Ratio	2.00284959
Dispersion correction	-0.015973995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.28737	-51.43060	0.85678
y	13.62762	-13.41033	0.21729
z	5.43391	-5.73795	-0.30403
μ [Debye]			2.37589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68873302	Eh
Final Single Point Energy	-1819.70470702
CPCM Dielectric	-0.02674108	Eh
Nuclear Repulsion	1917.64170759	Eh
Dispersion correction	-0.015973995	Eh

Report data

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