benalaxyl_CONF27_gas

Title:	benalaxyl_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380897
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_CONF27_gas
O	1.962390	1.493408	-1.058645
O	1.766906	0.831433	1.713013
O	3.998961	0.676202	-0.648041
N	0.823427	-0.611752	0.270287
C	2.100515	-0.784199	-0.416831
C	-0.239052	-1.496669	-0.066959
C	-0.961805	-1.271540	-1.248365
C	-0.534293	-2.585929	0.761815
C	0.775162	0.241655	1.334479
C	-0.583800	0.494517	1.967276
C	3.028345	-1.775207	0.269504
C	2.808951	0.542848	-0.677456
C	-1.978702	-2.155620	-1.582993
C	-1.570916	-3.440716	0.393801
C	-1.454980	1.316564	1.052585
C	-0.682334	-0.094772	-2.132849
C	0.184905	-2.860046	2.053074
C	-2.285961	-3.233848	-0.769703
C	-1.046713	2.589797	0.661810
C	-2.660506	0.821084	0.571245
C	-1.828370	3.348499	-0.194502
C	-3.444629	1.579671	-0.286156
C	-3.029963	2.844370	-0.673404
C	2.512427	2.781824	-1.282684
H	1.856576	-1.185003	-1.407038
H	-0.395306	1.032513	2.896767
H	-1.094883	-0.432188	2.227541
H	3.309545	-1.430837	1.262884
H	2.541461	-2.746447	0.351480
H	3.939701	-1.908555	-0.309472
H	-2.546348	-1.986465	-2.489455
H	-1.808769	-4.284031	1.031109
H	0.247967	-0.212486	-2.691677
H	-1.481949	0.029650	-2.861182
H	-0.598897	0.828698	-1.564104
H	1.099499	-2.286652	2.172373
H	-0.454235	-2.634353	2.909698
H	0.448863	-3.915150	2.127560
H	-3.084506	-3.910928	-1.043562
H	-0.108373	2.986070	1.031160
H	-2.984642	-0.172136	0.858510
H	-1.500842	4.337785	-0.487002
H	-4.380074	1.178320	-0.653604
H	-3.640625	3.436833	-1.341994
H	2.989484	3.168934	-0.382046
H	1.675083	3.419911	-1.553518
H	3.242930	2.776343	-2.092278

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	1.418714
O1	C12	1.328734
O2	C9	1.214365
O3	C12	1.197820
N4	C5	1.460419
N4	C6	1.423262
N4	C9	1.364968
C5	C11	1.521191
C5	H25	1.095746
C5	C12	1.526716
C6	C8	1.400186
C6	C7	1.403130
C7	C13	1.388399
C7	C16	1.498399
C8	C14	1.393084
C8	C17	1.503242
C9	C10	1.520246
C10	C15	1.507108
C10	H27	1.089828
C10	H26	1.090378
C11	H30	1.087918
C11	H28	1.088333
C11	H29	1.089533
C13	C18	1.385072
C13	H31	1.082824
C14	C18	1.381240
C14	H32	1.083474
C15	C19	1.393022
C15	C20	1.389418
C16	H34	1.088730
C16	H35	1.087764
C16	H33	1.091607
C17	H37	1.092356
C17	H36	1.086046
C17	H38	1.090168
C18	H39	1.082178
C19	C21	1.385600
C19	H40	1.083482
C20	C22	1.387602
C20	H41	1.083546
C21	C23	1.388279
C21	H42	1.082367
C22	C23	1.386136
C22	H43	1.082201
C23	H44	1.082097
C24	H47	1.090462
C24	H46	1.087038
C24	H45	1.090223

Total SCF energy

	Value	Units
Total Energy	-1056.52478409	Eh
Nuclear Repulsion	2220.82490782	Eh
Electronic Energy	-3277.34969190	Eh
One Electron Energy	-5850.49074159	Eh
Two Electron Energy	2573.14104969	Eh
Potential Energy	-2108.44845476	Eh
Kinetic Energy	1051.92367067	Eh
Virial Ratio	2.00437400
Dispersion correction	-0.031610912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.54768	0.99284	-1.55483
y	-3.48228	2.91377	-0.56851
z	-1.79338	1.21121	-0.58217
μ [Debye]			4.46057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.52478409	Eh
Final Single Point Energy	-1056.556395
Nuclear Repulsion	2220.82490782	Eh
Dispersion correction	-0.031610912	Eh

Report data

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