benalaxyl_CONF33_gas

Title:	benalaxyl_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380894
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_CONF33_gas
O	3.412638	0.004543	0.639575
O	1.303845	1.992418	0.352916
O	3.965909	1.013887	-1.276244
N	0.798427	-0.137724	-0.149907
C	1.858111	-0.114061	-1.156347
C	-0.126772	-1.219232	-0.095819
C	-1.159633	-1.279728	-1.036881
C	0.021569	-2.202618	0.887211
C	0.598167	1.022495	0.543245
C	-0.549879	1.074107	1.538013
C	2.114823	-1.488817	-1.766832
C	3.180103	0.406414	-0.606336
C	-2.055675	-2.341271	-0.969690
C	-0.903656	-3.239928	0.930915
C	-1.833492	1.495705	0.867504
C	-1.309673	-0.235073	-2.101826
C	1.145919	-2.153080	1.878757
C	-1.934536	-3.311692	0.009043
C	-1.924231	2.736188	0.239945
C	-2.935999	0.649855	0.845804
C	-3.092369	3.116007	-0.402225
C	-4.105524	1.029190	0.203140
C	-4.186262	2.262033	-0.425839
C	4.617339	0.463874	1.234975
H	1.591354	0.581098	-1.958196
H	-0.266027	1.809020	2.292859
H	-0.699192	0.121827	2.046371
H	2.926611	-1.408962	-2.488793
H	2.398254	-2.224076	-1.014482
H	1.242244	-1.869990	-2.294129
H	-2.863060	-2.397222	-1.689126
H	-0.806958	-4.004606	1.691660
H	-0.521806	-0.308150	-2.854944
H	-2.261024	-0.345912	-2.619104
H	-1.278751	0.775287	-1.695300
H	2.118128	-2.200205	1.389722
H	1.144483	-1.232621	2.463842
H	1.080115	-2.987715	2.575066
H	-2.643695	-4.127987	0.052889
H	-1.071323	3.403675	0.248293
H	-2.876927	-0.320317	1.324537
H	-3.147710	4.082251	-0.886419
H	-4.953850	0.357230	0.193293
H	-5.097462	2.558648	-0.928531
H	4.646203	1.552690	1.276827
H	5.496386	0.109207	0.696055
H	4.625049	0.062449	2.244996

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	1.420138
O1	C12	1.329612
O2	C9	1.214478
O3	C12	1.198036
N4	C5	1.461647
N4	C6	1.424282
N4	C9	1.366262
C5	H25	1.094243
C5	C12	1.523506
C5	C11	1.525958
C6	C8	1.398357
C6	C7	1.398592
C7	C13	1.390784
C7	C16	1.499308
C8	C17	1.499927
C8	C14	1.390670
C9	C10	1.519946
C10	C15	1.508307
C10	H27	1.089752
C10	H26	1.091083
C11	H28	1.089314
C11	H29	1.089481
C11	H30	1.088453
C13	C18	1.383586
C13	H31	1.082862
C14	C18	1.384815
C14	H32	1.082966
C15	C19	1.393148
C15	C20	1.389768
C16	H33	1.092365
C16	H34	1.088545
C16	H35	1.089517
C17	H37	1.090675
C17	H36	1.089296
C17	H38	1.088941
C18	H39	1.082204
C19	H40	1.083079
C19	C21	1.386070
C20	C22	1.387336
C20	H41	1.083471
C21	H42	1.082189
C21	C23	1.387959
C22	H43	1.082259
C22	C23	1.386375
C23	H44	1.082111
C24	H47	1.086896
C24	H45	1.090002
C24	H46	1.090388

Total SCF energy

	Value	Units
Total Energy	-1056.52507340	Eh
Nuclear Repulsion	2190.80704893	Eh
Electronic Energy	-3247.33212233	Eh
One Electron Energy	-5790.42634674	Eh
Two Electron Energy	2543.09422441	Eh
Potential Energy	-2108.44640716	Eh
Kinetic Energy	1051.92133376	Eh
Virial Ratio	2.00437651
Dispersion correction	-0.030603634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86099	-0.07721	-0.93820
y	-7.35355	5.88722	-1.46634
z	0.00262	0.47838	0.48100
μ [Debye]			4.59055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.5250734	Eh
Final Single Point Energy	-1056.55567704
Nuclear Repulsion	2190.80704893	Eh
Dispersion correction	-0.030603634	Eh

Report data

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