benalaxyl_CONF31_gas

Title:	benalaxyl_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380895
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_CONF31_gas
O	1.855320	1.498482	-1.134521
O	1.745300	0.919761	1.662837
O	3.933527	0.783417	-0.743343
N	0.835459	-0.606184	0.284977
C	2.105032	-0.748310	-0.423301
C	-0.199306	-1.540100	-0.003806
C	-0.948953	-1.385986	-1.179135
C	-0.437457	-2.609471	0.868760
C	0.770179	0.283492	1.317971
C	-0.592171	0.524935	1.947633
C	3.090031	-1.675267	0.272983
C	2.750109	0.598565	-0.741656
C	-1.935594	-2.321567	-1.463660
C	-1.442609	-3.518669	0.548618
C	-1.460893	1.339709	1.023249
C	-0.728003	-0.235214	-2.113532
C	0.308209	-2.798010	2.159984
C	-2.184832	-3.381901	-0.608685
C	-2.663288	0.837561	0.540575
C	-1.054358	2.611142	0.624774
C	-3.445860	1.587835	-0.325835
C	-1.834352	3.361130	-0.240581
C	-3.032609	2.850485	-0.721098
C	2.342006	2.802347	-1.409513
H	1.858276	-1.191794	-1.394419
H	-0.412950	1.066795	2.876765
H	-1.101923	-0.402914	2.204914
H	3.372233	-1.289381	1.250735
H	2.650806	-2.665285	0.390526
H	3.996231	-1.782741	-0.319298
H	-2.523692	-2.207713	-2.365821
H	-1.634638	-4.348138	1.218482
H	0.192560	-0.346386	-2.689713
H	-1.547708	-0.165010	-2.826576
H	-0.660771	0.712056	-1.583067
H	1.269341	-2.292121	2.183773
H	-0.272835	-2.424884	3.006978
H	0.489259	-3.856596	2.345810
H	-2.958759	-4.100299	-0.845371
H	-2.986525	-0.153944	0.834422
H	-0.119183	3.013115	0.995678
H	-4.379126	1.181857	-0.693776
H	-1.508570	4.349642	-0.537907
H	-3.641863	3.436622	-1.396525
H	3.043245	2.805923	-2.244684
H	2.833750	3.232396	-0.536683
H	1.469096	3.397639	-1.665289

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	1.418643
O1	C12	1.328473
O2	C9	1.214344
O3	C12	1.197769
N4	C9	1.364867
N4	C5	1.460710
N4	C6	1.423493
C5	C11	1.521277
C5	H25	1.095736
C5	C12	1.526940
C6	C8	1.400586
C6	C7	1.402541
C7	C16	1.498730
C7	C13	1.389146
C8	C14	1.392646
C8	C17	1.502939
C9	C10	1.520121
C10	H26	1.090421
C10	C15	1.507654
C10	H27	1.089470
C11	H29	1.089436
C11	H30	1.087909
C11	H28	1.088368
C13	H31	1.082920
C13	C18	1.384706
C14	C18	1.381648
C14	H32	1.083334
C15	C20	1.393052
C15	C19	1.389561
C16	H34	1.088704
C16	H35	1.087765
C16	H33	1.091687
C17	H38	1.089915
C17	H37	1.092810
C17	H36	1.086400
C18	H39	1.082164
C19	H40	1.083471
C19	C21	1.387803
C20	C22	1.385537
C20	H41	1.083376
C21	C23	1.386108
C21	H42	1.082213
C22	C23	1.388335
C22	H43	1.082448
C23	H44	1.082104
C24	H45	1.090532
C24	H47	1.087091
C24	H46	1.090223

Total SCF energy

	Value	Units
Total Energy	-1056.52468680	Eh
Nuclear Repulsion	2219.37195687	Eh
Electronic Energy	-3275.89664367	Eh
One Electron Energy	-5847.57241555	Eh
Two Electron Energy	2571.67577188	Eh
Potential Energy	-2108.44515199	Eh
Kinetic Energy	1051.92046520	Eh
Virial Ratio	2.00437697
Dispersion correction	-0.031543994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45769	0.92108	-1.53661
y	-3.58001	2.94627	-0.63374
z	-1.65746	1.11872	-0.53874
μ [Debye]			4.44126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.5246868	Eh
Final Single Point Energy	-1056.55623079
Nuclear Repulsion	2219.37195687	Eh
Dispersion correction	-0.031543994	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License