benalaxyl_CONF69_water

Title:	benalaxyl_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380850
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_CONF69_water
O	3.594177	1.163159	-0.415291
O	0.514642	1.655104	-0.740870
O	2.372243	0.550562	1.350299
N	0.555264	-0.576420	-0.549032
C	1.998270	-0.522831	-0.784461
C	-0.129347	-1.829193	-0.569525
C	-0.440728	-2.396721	-1.809723
C	-0.451414	-2.466433	0.631019
C	-0.098278	0.608857	-0.568169
C	-1.598089	0.609008	-0.370417
C	2.677611	-1.870890	-0.578945
C	2.636384	0.468896	0.176414
C	-1.079087	-3.631929	-1.831474
C	-1.090584	-3.702351	0.568383
C	-2.047221	1.807934	0.417574
C	-0.089336	-1.702141	-3.091118
C	-0.174409	-1.835227	1.960759
C	-1.399185	-4.282775	-0.650199
C	-1.545471	2.029721	1.699590
C	-2.985713	2.695112	-0.095158
C	-1.977610	3.110312	2.452061
C	-3.423157	3.779199	0.657643
C	-2.921359	3.989427	1.933067
C	4.344829	2.068738	0.396753
H	2.192878	-0.186551	-1.806027
H	-1.944732	-0.305143	0.111377
H	-2.057754	0.616198	-1.363346
H	3.750739	-1.758437	-0.730685
H	2.516743	-2.262771	0.424341
H	2.328170	-2.608668	-1.298312
H	-1.326191	-4.086570	-2.782602
H	-1.346005	-4.213444	1.488384
H	-0.507822	-2.232184	-3.944643
H	-0.466457	-0.679330	-3.126236
H	0.990214	-1.650982	-3.245384
H	0.772634	-1.302728	1.987608
H	-0.952933	-1.112947	2.218698
H	-0.168051	-2.584169	2.750268
H	-1.892426	-5.245480	-0.680379
H	-0.806055	1.355084	2.117597
H	-3.382857	2.539438	-1.090947
H	-1.577660	3.267531	3.445271
H	-4.156221	4.459208	0.243773
H	-3.260545	4.832329	2.520758
H	5.081862	2.518804	-0.261055
H	4.855425	1.549980	1.206965
H	3.708336	2.850213	0.809369

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	C12	1.322680
O1	C24	1.429324
O2	C9	1.224798
O3	C12	1.206004
N4	C5	1.463067
N4	C9	1.353649
N4	C6	1.427779
C5	H25	1.092956
C5	C12	1.521181
C5	C11	1.523484
C6	C8	1.396821
C6	C7	1.398977
C7	C16	1.499297
C7	C13	1.390580
C8	C17	1.497785
C8	C14	1.392823
C9	C10	1.512792
C10	H27	1.094190
C10	H26	1.089935
C10	C15	1.503354
C11	H29	1.089051
C11	H28	1.089621
C11	H30	1.088078
C13	C18	1.386172
C13	H31	1.082776
C14	C18	1.384582
C14	H32	1.082986
C15	C19	1.394456
C15	C20	1.389513
C16	H35	1.091716
C16	H34	1.090686
C16	H33	1.088385
C17	H38	1.088246
C17	H36	1.086815
C17	H37	1.092850
C18	H39	1.082127
C19	C21	1.385869
C19	H40	1.084712
C20	H41	1.083307
C20	C22	1.390436
C21	H42	1.082194
C21	C23	1.390273
C22	H43	1.082166
C22	C23	1.386616
C23	H44	1.082087
C24	H45	1.085582
C24	H47	1.089072
C24	H46	1.089156

Solvation input


CPCM Dielectric	-0.03975282Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.53979626	Eh
Nuclear Repulsion	2128.22131620	Eh
Electronic Energy	-3184.76111246	Eh
One Electron Energy	-5667.07420680	Eh
Two Electron Energy	2482.31309433	Eh
Potential Energy	-2108.43356495	Eh
Kinetic Energy	1051.89376869	Eh
Virial Ratio	2.00441682
Dispersion correction	-0.027079344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.55715	-2.56253	-0.00538
y	-5.98230	4.05968	-1.92262
z	-1.00552	0.15857	-0.84694
μ [Debye]			5.34007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53979626	Eh
Final Single Point Energy	-1056.56687561
CPCM Dielectric	-0.03975282	Eh
Nuclear Repulsion	2128.2213162	Eh
Dispersion correction	-0.027079344	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License