lenacil_CONF3_gas

Title:	lenacil_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402782
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
lenacil_CONF3_gas
O	0.127005	1.914449	-0.081793
O	-0.353834	-2.646267	0.045441
N	-0.172466	-0.355237	-0.005735
N	1.706407	-1.753509	-0.004059
C	-1.643191	-0.227978	0.010459
C	-2.168199	0.467262	1.265591
C	-2.204914	0.388048	-1.270055
C	-3.694180	0.416365	1.278787
C	-3.730683	0.338445	-1.235548
C	-4.282067	1.024828	0.009840
C	2.042731	0.573126	-0.030419
C	2.527378	-0.674083	-0.018511
C	0.620082	0.808972	-0.043964
C	3.136289	1.591658	-0.096388
C	4.019409	-0.715801	-0.075142
C	4.390145	0.750579	0.226102
C	0.329729	-1.649466	0.014462
H	-2.003691	-1.255695	0.047855
H	-1.839317	1.505864	1.299562
H	-1.768217	-0.030815	2.152623
H	-1.831059	-0.165386	-2.135397
H	-1.876359	1.421639	-1.379230
H	-4.071058	0.939012	2.160667
H	-4.027616	-0.623064	1.371042
H	-4.065341	-0.704478	-1.252951
H	-4.133487	0.805889	-2.136732
H	-5.372254	0.955687	0.027823
H	-4.038160	2.091674	-0.026568
H	3.191285	2.044295	-1.090401
H	2.995524	2.410385	0.609735
H	4.456802	-1.418770	0.637361
H	4.345846	-1.029480	-1.071906
H	5.268523	1.074101	-0.330200
H	4.627526	0.846637	1.286023
H	2.067611	-2.692853	0.022448

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	C13	1.211047
O2	C17	1.209062
N3	C17	1.388393
N3	C13	1.408892
N3	C5	1.476309
N4	H35	1.006746
N4	C17	1.380728
N4	C12	1.356231
C5	H18	1.089753
C5	C7	1.527985
C5	C6	1.527857
C6	C8	1.526887
C6	H19	1.089959
C6	H20	1.093111
C7	H21	1.093103
C7	C9	1.526965
C7	H22	1.090036
C8	H23	1.092204
C8	C10	1.525144
C8	H24	1.095492
C9	H25	1.095439
C9	C10	1.525168
C9	H26	1.092194
C10	H27	1.092525
C10	H28	1.094978
C11	C13	1.442129
C11	C14	1.495870
C11	C12	1.338116
C12	C15	1.493688
C14	H29	1.093603
C14	C16	1.543881
C14	H30	1.090293
C15	H32	1.094758
C15	H31	1.092309
C15	C16	1.542227
C16	H34	1.090417
C16	H33	1.088892

Total SCF energy

	Value	Units
Total Energy	-766.31699977	Eh
Nuclear Repulsion	1270.04766172	Eh
Electronic Energy	-2036.36466149	Eh
One Electron Energy	-3562.43359747	Eh
Two Electron Energy	1526.06893598	Eh
Potential Energy	-1529.26232096	Eh
Kinetic Energy	762.94532119	Eh
Virial Ratio	2.00441929
Dispersion correction	-0.015869225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70086	9.23313	1.53227
y	5.61759	-6.02190	-0.40430
z	0.18671	-0.18825	-0.00153
μ [Debye]			4.02801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-766.31699977	Eh
Final Single Point Energy	-766.33286899
Nuclear Repulsion	1270.04766172	Eh
Dispersion correction	-0.015869225	Eh

Report data

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