benalaxyl_CONF2_octanol

Title:	benalaxyl_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380890
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
benalaxyl_CONF2_octanol
O	3.932857	1.045101	-0.907302
O	1.362888	1.902212	0.643648
O	3.499978	-0.182617	0.904751
N	0.773173	-0.161479	0.001808
C	1.911256	-0.153096	-0.917082
C	-0.201262	-1.201540	-0.068365
C	-1.137040	-1.171419	-1.109822
C	-0.193571	-2.230218	0.877732
C	0.585954	0.961979	0.739473
C	-0.609934	1.028970	1.667830
C	2.175195	-1.519056	-1.540219
C	3.174936	0.251232	-0.171111
C	-2.079186	-2.189777	-1.184043
C	-1.160800	-3.228052	0.773895
C	-1.864241	1.431568	0.932526
C	-1.138685	-0.077061	-2.132811
C	0.791092	-2.274998	2.007130
C	-2.094590	-3.210749	-0.247321
C	-1.942910	2.668599	0.295142
C	-2.953388	0.570116	0.862478
C	-3.085192	3.030817	-0.403625
C	-4.097753	0.931357	0.165588
C	-4.165919	2.161255	-0.472902
C	5.203970	1.415211	-0.373741
H	1.735132	0.570528	-1.718090
H	-0.369390	1.771589	2.430177
H	-0.769979	0.082362	2.182976
H	2.361351	-2.283319	-0.786184
H	1.348524	-1.847644	-2.167413
H	3.055111	-1.456557	-2.181218
H	-2.814302	-2.176677	-1.979411
H	-1.172737	-4.031136	1.501127
H	-2.080120	-0.064013	-2.680253
H	-1.006341	0.909838	-1.690309
H	-0.343342	-0.211773	-2.870533
H	0.369500	-1.831037	2.913023
H	1.048189	-3.305201	2.253916
H	1.712190	-1.740709	1.787500
H	-2.836768	-3.996050	-0.315075
H	-1.106196	3.355858	0.342943
H	-2.905701	-0.396205	1.350327
H	-3.131727	3.995018	-0.893815
H	-4.935583	0.247260	0.118580
H	-5.057351	2.442849	-1.018837
H	5.666231	2.055433	-1.120055
H	5.837842	0.544320	-0.205838
H	5.098216	1.970731	0.558195

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C24	1.427374
O1	C12	1.321609
O2	C9	1.223457
O3	C12	1.204722
N4	C9	1.356967
N4	C5	1.462758
N4	C6	1.426946
C5	H25	1.093739
C5	C12	1.522117
C5	C11	1.524405
C6	C8	1.397618
C6	C7	1.400436
C7	C13	1.389317
C7	C16	1.498042
C8	C17	1.499035
C8	C14	1.393552
C9	C10	1.515415
C10	H26	1.091108
C10	C15	1.508656
C10	H27	1.089521
C11	H30	1.090430
C11	H28	1.089642
C11	H29	1.088452
C13	H31	1.083133
C13	C18	1.385666
C14	H32	1.083491
C14	C18	1.383888
C15	C19	1.393805
C15	C20	1.390413
C16	H33	1.089111
C16	H34	1.089630
C16	H35	1.093138
C17	H38	1.087255
C17	H37	1.090101
C17	H36	1.093382
C18	H39	1.082643
C19	H40	1.083836
C19	C21	1.387186
C20	C22	1.387704
C20	H41	1.083534
C21	H42	1.082652
C21	C23	1.388851
C22	H43	1.082662
C22	C23	1.387431
C23	H44	1.082585
C24	H46	1.090154
C24	H45	1.086533
C24	H47	1.090088

Solvation input


CPCM Dielectric	-0.02845333Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.54884953	Eh
Nuclear Repulsion	2183.32187699	Eh
Electronic Energy	-3239.87072652	Eh
One Electron Energy	-5776.66337717	Eh
Two Electron Energy	2536.79265065	Eh
Potential Energy	-2108.43434203	Eh
Kinetic Energy	1051.88549250	Eh
Virial Ratio	2.00443333
Dispersion correction	-0.030243102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08633	-0.97883	-0.89250
y	-5.21003	4.00272	-1.20730
z	-4.08375	2.91193	-1.17182
μ [Debye]			4.84097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54884953	Eh
Final Single Point Energy	-1056.57909264
CPCM Dielectric	-0.02845333	Eh
Nuclear Repulsion	2183.32187699	Eh
Dispersion correction	-0.030243102	Eh

Report data

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