Formetanate_CONF8_gas

Title:	Formetanate_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383395
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_CONF8_gas
O	2.407863	-0.047045	0.596277
O	3.467389	1.114012	-1.039959
N	-4.418179	-1.306170	0.030497
N	-2.190862	-0.760079	-0.262321
N	4.559616	-0.390345	0.274486
C	-1.167591	0.153254	-0.055378
C	1.181761	0.524706	0.339505
C	0.126289	-0.340247	0.126562
C	-1.355545	1.537787	-0.061243
C	0.994464	1.899749	0.364859
C	-0.283154	2.389329	0.153476
C	-3.327972	-0.547492	0.269411
C	-4.361253	-2.430016	-0.867934
C	-5.617827	-1.151938	0.805349
C	3.483646	0.306288	-0.152049
C	5.853247	-0.279122	-0.344224
H	0.289758	-1.409792	0.109851
H	-2.334810	1.950792	-0.268744
H	1.822016	2.574712	0.525467
H	-0.443054	3.459579	0.142377
H	-3.515531	0.271834	0.971813
H	-4.371352	-3.378582	-0.323097
H	-3.448184	-2.378310	-1.453451
H	-5.220400	-2.416453	-1.541946
H	-6.491808	-1.061467	0.156226
H	-5.561279	-0.252234	1.416249
H	-5.783789	-2.002250	1.474107
H	4.424621	-1.071151	1.000976
H	6.622973	-0.060854	0.396999
H	5.834751	0.534028	-1.063914
H	6.130394	-1.193641	-0.872376

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	1.377010
O1	C15	1.357256
O2	C15	1.200444
N3	C14	1.436433
N3	C13	1.439947
N3	C12	1.349527
N4	C6	1.387114
N4	C12	1.273166
N5	H28	1.004743
N5	C16	1.438282
N5	C15	1.350904
C6	C9	1.397245
C6	C8	1.396700
C7	C10	1.387972
C7	C8	1.381126
C8	H17	1.082094
C9	H18	1.082862
C9	C11	1.386092
C10	C11	1.384442
C10	H19	1.079913
C11	H20	1.082186
C12	H21	1.095373
C13	H22	1.093950
C13	H23	1.085909
C13	H24	1.092067
C14	H25	1.092423
C14	H27	1.094446
C14	H26	1.088974
C16	H31	1.091833
C16	H29	1.090656
C16	H30	1.086052

Total SCF energy

	Value	Units
Total Energy	-742.98642585	Eh
Nuclear Repulsion	1038.29463785	Eh
Electronic Energy	-1781.28106370	Eh
One Electron Energy	-3070.01564319	Eh
Two Electron Energy	1288.73457949	Eh
Potential Energy	-1482.83149130	Eh
Kinetic Energy	739.84506545	Eh
Virial Ratio	2.00424597
Dispersion correction	-0.010261638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.18795	10.16132	-1.02662
y	-6.09413	5.20870	-0.88543
z	0.55120	0.41091	0.96211
μ [Debye]			4.22550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-742.98642585	Eh
Final Single Point Energy	-742.99668749
Nuclear Repulsion	1038.29463785	Eh
Dispersion correction	-0.010261638	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License