etobenzanid_CONF10_octanol

Title:	etobenzanid_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379513
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_CONF10_octanol
Cl	-2.860289	-1.822471	0.598249
Cl	-5.901642	-1.326780	0.910596
O	4.808738	-1.064636	-0.974124
O	6.227940	0.143051	0.429751
O	-0.423523	2.513422	-0.877475
N	-1.303408	0.493974	-0.295226
C	1.049239	0.669570	-0.746279
C	3.622065	-0.432649	-0.887016
C	-2.658632	0.774266	-0.172415
C	2.180362	1.461933	-0.573426
C	1.229691	-0.688562	-1.016744
C	-0.282751	1.323576	-0.657957
C	3.456131	0.927191	-0.625050
C	2.496028	-1.232087	-1.088763
C	-3.510459	-0.260063	0.249964
C	-3.228218	2.018878	-0.447277
C	6.013930	-0.335718	-0.844585
C	-4.875076	-0.044413	0.391995
C	-4.590151	2.214014	-0.298181
C	-5.426935	1.196122	0.121780
C	6.482253	-0.850785	1.415407
C	6.855676	-0.162507	2.705052
H	2.072531	2.519324	-0.370308
H	0.389502	-1.344584	-1.209841
H	4.295211	1.585185	-0.451379
H	2.622055	-2.283828	-1.312915
H	-1.033279	-0.439147	-0.023345
H	-2.612218	2.838710	-0.774179
H	6.788780	-1.044719	-1.154456
H	6.022068	0.522035	-1.523360
H	-5.006504	3.188486	-0.515186
H	-6.489271	1.359196	0.237324
H	5.599028	-1.479121	1.571324
H	7.294497	-1.508508	1.080925
H	7.061007	-0.909341	3.472288
H	6.044709	0.470648	3.067918
H	7.749202	0.452107	2.589136

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	1.727756
Cl2	C18	1.722571
O3	C17	1.414422
O3	C8	1.347289
O4	C17	1.378025
O4	C21	1.422639
O5	C12	1.218088
N6	C9	1.389345
N6	H27	1.008763
N6	C12	1.364388
C7	C11	1.396509
C7	C12	1.486513
C7	C10	1.391818
C8	C14	1.395623
C8	C13	1.394749
C9	C16	1.396079
C9	C15	1.404938
C10	H23	1.082109
C10	C13	1.384269
C11	H24	1.083314
C11	C14	1.379933
C13	H25	1.080358
C14	H26	1.082722
C15	C18	1.388833
C16	C19	1.383896
C16	H28	1.076311
C17	H30	1.093866
C17	H29	1.095032
C18	C20	1.384374
C19	C20	1.382996
C19	H31	1.081682
C20	H32	1.080972
C21	H33	1.095081
C21	H34	1.097369
C21	C22	1.508760
C22	H37	1.090677
C22	H36	1.090974
C22	H35	1.090217

Solvation input


CPCM Dielectric	-0.02430068Eh
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	-1819.69311486	Eh
Nuclear Repulsion	1919.59982430	Eh
Electronic Energy	-3739.29293916	Eh
One Electron Energy	-6310.27656930	Eh
Two Electron Energy	2570.98363014	Eh
Potential Energy	-3634.21141586	Eh
Kinetic Energy	1814.51830100	Eh
Virial Ratio	2.00285189
Dispersion correction	-0.015577420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.59252	-49.21236	1.38016
y	7.81211	-8.74489	-0.93278
z	2.29199	-2.12904	0.16295
μ [Debye]			4.25436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69311486	Eh
Final Single Point Energy	-1819.70869228
CPCM Dielectric	-0.02430068	Eh
Nuclear Repulsion	1919.5998243	Eh
Dispersion correction	-0.015577420	Eh

Report data

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