Formetanate_CONF46_gas

Title:	Formetanate_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383398
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Formetanate_CONF46_gas
O	2.172989	0.257267	1.330119
O	4.142088	-0.716433	1.099879
N	-3.698923	-1.637235	-0.211472
N	-2.261188	0.136400	-0.559768
N	3.139135	0.096466	-0.754747
C	-1.123437	0.815606	-0.157292
C	1.104061	0.912983	0.771396
C	-0.001115	0.174459	0.376751
C	-1.078856	2.203347	-0.321610
C	1.135815	2.290868	0.632887
C	0.031043	2.924462	0.078094
C	-2.684247	-0.831601	0.155327
C	-4.394015	-1.417666	-1.454992
C	-4.308129	-2.531967	0.736866
C	3.221342	-0.161246	0.569959
C	4.180452	-0.352812	-1.644900
H	0.025388	-0.904475	0.471812
H	-1.936605	2.700945	-0.753381
H	2.004595	2.850828	0.951791
H	0.039808	3.999933	-0.040931
H	-2.254496	-1.084768	1.130262
H	-3.722351	-0.956606	-2.173513
H	-5.259494	-0.760924	-1.327233
H	-4.742929	-2.371470	-1.851604
H	-4.467364	-3.514535	0.289523
H	-5.274448	-2.161055	1.091850
H	-3.660207	-2.661016	1.602420
H	2.309168	0.501481	-1.150934
H	4.012130	0.086918	-2.624906
H	4.195674	-1.438623	-1.751687
H	5.159615	-0.035510	-1.291727

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	C7	1.372859
O1	C15	1.360897
O2	C15	1.198675
N3	C13	1.441425
N3	C14	1.439105
N3	C12	1.346534
N4	C6	1.384841
N4	C12	1.275682
N5	H28	1.004911
N5	C15	1.352043
N5	C16	1.441723
C6	C8	1.398527
C6	C9	1.398146
C7	C8	1.386570
C7	C10	1.385193
C8	H17	1.083438
C9	H18	1.081556
C9	C11	1.382623
C10	H19	1.081681
C10	C11	1.389157
C11	H20	1.082073
C12	H21	1.095115
C13	H24	1.090314
C13	H22	1.086269
C13	H23	1.093932
C14	H25	1.091289
C14	H27	1.088871
C14	H26	1.094240
C16	H31	1.088197
C16	H30	1.091156
C16	H29	1.087247

Total SCF energy

	Value	Units
Total Energy	-742.98241180	Eh
Nuclear Repulsion	1059.88898547	Eh
Electronic Energy	-1802.87139727	Eh
One Electron Energy	-3112.36218420	Eh
Two Electron Energy	1309.49078692	Eh
Potential Energy	-1482.82769710	Eh
Kinetic Energy	739.84528530	Eh
Virial Ratio	2.00424025
Dispersion correction	-0.011159293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.70523	10.54645	-2.15879
y	-6.40020	6.06394	-0.33627
z	-7.38320	6.30437	-1.07883
μ [Debye]			6.19350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-742.9824118	Eh
Final Single Point Energy	-742.99357109
Nuclear Repulsion	1059.88898547	Eh
Dispersion correction	-0.011159293	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License