prometon_CONF6_gas

Title:	prometon_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402716
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
prometon_CONF6_gas
O	-0.350164	3.528017	0.010334
N	-2.346560	-0.494724	-0.100215
N	2.228463	-0.210524	-0.235193
N	-0.053761	-0.427123	-0.146338
N	0.994172	1.697761	-0.104589
N	-1.360564	1.551644	-0.034381
C	-2.414621	-1.941294	-0.105633
C	2.476083	-1.637797	-0.217858
C	-3.765883	-2.366112	-0.662209
C	-2.168977	-2.527955	1.280707
C	2.424332	-2.206483	1.196513
C	3.814148	-1.914424	-0.887860
C	-1.214961	0.226338	-0.091416
C	1.015333	0.359536	-0.157223
C	-0.219515	2.212143	-0.045952
C	0.825150	4.314247	-0.002625
H	-1.629858	-2.300169	-0.774963
H	1.684635	-2.106321	-0.805639
H	-3.194808	0.038412	-0.004879
H	3.007425	0.422892	-0.167747
H	-3.835154	-3.452356	-0.708070
H	-3.923491	-1.975953	-1.668003
H	-4.584613	-2.016127	-0.028150
H	-2.204233	-3.618081	1.251703
H	-1.189557	-2.233049	1.655231
H	-2.924743	-2.186423	1.990407
H	2.577364	-3.286617	1.186410
H	3.198726	-1.764031	1.826029
H	1.456083	-2.009283	1.654890
H	4.010650	-2.985545	-0.920629
H	4.638202	-1.451821	-0.338595
H	3.832454	-1.537227	-1.910380
H	0.489256	5.347540	0.044169
H	1.407662	4.163965	-0.912578
H	1.468226	4.103501	0.852931

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	C15	1.323541
O1	C16	1.414103
N2	C13	1.341836
N2	C7	1.448180
N2	H19	1.006403
N3	C14	1.342659
N3	H20	1.006254
N3	C8	1.448697
N4	C13	1.333572
N4	C14	1.327371
N5	C14	1.339427
N5	C15	1.319494
N6	C15	1.318479
N6	C13	1.334500
C7	C9	1.521892
C7	H17	1.092084
C7	C10	1.525271
C8	C12	1.521789
C8	H18	1.091509
C8	C11	1.525296
C9	H22	1.090269
C9	H23	1.093087
C9	H21	1.089416
C10	H24	1.091082
C10	H25	1.089266
C10	H26	1.091559
C11	H27	1.090968
C11	H28	1.091669
C11	H29	1.089267
C12	H32	1.090027
C12	H30	1.089489
C12	H31	1.093050
C16	H33	1.087524
C16	H35	1.090842
C16	H34	1.090834

Total SCF energy

	Value	Units
Total Energy	-741.62484404	Eh
Nuclear Repulsion	1163.53352104	Eh
Electronic Energy	-1905.15836508	Eh
One Electron Energy	-3316.52446577	Eh
Two Electron Energy	1411.36610070	Eh
Potential Energy	-1480.01556824	Eh
Kinetic Energy	738.39072420	Eh
Virial Ratio	2.00437996
Dispersion correction	-0.013367361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.97644	-3.35274	0.62370
y	-17.71751	16.85731	-0.86021
z	2.28836	-2.31138	-0.02302
μ [Debye]			2.70135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-741.62484404	Eh
Final Single Point Energy	-741.6382114
Nuclear Repulsion	1163.53352104	Eh
Dispersion correction	-0.013367361	Eh

Report data

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