etobenzanid_CONF4_octanol

Title:	etobenzanid_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379490
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_CONF4_octanol
Cl	-2.396540	-1.762103	0.727486
Cl	-5.485590	-1.713063	0.969468
O	5.158057	0.285549	-0.698595
O	5.341435	-1.950035	-0.025656
O	-0.603903	2.826871	-0.908088
N	-1.184190	0.718108	-0.265604
C	1.126260	1.237049	-0.662353
C	3.831530	0.520199	-0.707674
C	-2.569485	0.791231	-0.184396
C	2.120607	2.193546	-0.448594
C	1.514215	-0.074137	-0.921282
C	-0.291384	1.681548	-0.636999
C	3.452727	1.841337	-0.458023
C	2.850494	-0.440734	-0.944654
C	-3.265796	-0.336912	0.281083
C	-3.314448	1.916784	-0.542316
C	5.657027	-1.008708	-0.980499
C	-4.650521	-0.323935	0.385768
C	-4.694148	1.907924	-0.436124
C	-5.377223	0.798133	0.026745
C	6.090387	-1.918081	1.183925
C	5.593089	-0.905069	2.196054
H	1.848167	3.223393	-0.256356
H	0.780742	-0.842351	-1.135998
H	4.215785	2.587906	-0.275147
H	3.096139	-1.472687	-1.149349
H	-0.780388	-0.150193	0.051294
H	-2.818194	2.801247	-0.903057
H	5.260811	-1.365119	-1.935818
H	6.738034	-0.864215	-1.072967
H	-5.248585	2.792012	-0.721166
H	-6.455162	0.799182	0.108734
H	6.006189	-2.923440	1.600670
H	7.151427	-1.750102	0.963035
H	5.820469	0.122058	1.910950
H	6.074765	-1.092024	3.157219
H	4.515602	-0.992463	2.346875

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	1.728019
Cl2	C18	1.722708
O3	C8	1.347151
O3	C17	1.415465
O4	C17	1.377469
O4	C21	1.423038
O5	C12	1.217753
N6	H27	1.008676
N6	C9	1.389598
N6	C12	1.365010
C7	C12	1.485913
C7	C11	1.391676
C7	C10	1.396175
C8	C13	1.396862
C8	C14	1.393551
C9	C15	1.405072
C9	C16	1.396405
C10	H23	1.082480
C10	C13	1.377927
C11	H24	1.083623
C11	C14	1.385850
C13	H25	1.083082
C14	H26	1.080356
C15	C18	1.388737
C16	C19	1.383809
C16	H28	1.076419
C17	H29	1.093915
C17	H30	1.094534
C18	C20	1.384207
C19	C20	1.382923
C19	H31	1.081786
C20	H32	1.081053
C21	C22	1.515884
C21	H34	1.096729
C21	H33	1.091564
C22	H35	1.089943
C22	H36	1.091239
C22	H37	1.091496

Solvation input


CPCM Dielectric	-0.02444803Eh
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	-1819.69124943	Eh
Nuclear Repulsion	1941.69121803	Eh
Electronic Energy	-3761.38246745	Eh
One Electron Energy	-6354.48802885	Eh
Two Electron Energy	2593.10556140	Eh
Potential Energy	-3634.20647663	Eh
Kinetic Energy	1814.51522721	Eh
Virial Ratio	2.00285256
Dispersion correction	-0.016440552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.82954	-43.31243	1.51712
y	5.47183	-6.43128	-0.95945
z	0.25932	-0.08617	0.17315
μ [Debye]			4.58383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69124943	Eh
Final Single Point Energy	-1819.70768998
CPCM Dielectric	-0.02444803	Eh
Nuclear Repulsion	1941.69121803	Eh
Dispersion correction	-0.016440552	Eh

Report data

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