Formetanate_CONF7_water

Title:	Formetanate_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383381
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_CONF7_water
O	2.536263	0.867557	0.596665
O	2.797532	-0.396862	-1.261117
N	-4.097749	-1.459356	0.296225
N	-2.030256	-0.512109	0.708755
N	4.464336	-0.171839	0.262143
C	-1.099653	0.443421	0.333733
C	1.214018	1.114344	0.260108
C	0.248303	0.191103	0.610583
C	-1.429911	1.665970	-0.268376
C	0.897287	2.306488	-0.368203
C	-0.442131	2.572568	-0.618665
C	-3.069594	-0.669186	-0.033084
C	-4.059457	-2.254598	1.501695
C	-5.065329	-1.845859	-0.706449
C	3.244837	0.055992	-0.226265
C	5.433382	-0.957216	-0.464955
H	0.529792	-0.731809	1.102905
H	-2.468103	1.920856	-0.441562
H	1.670207	3.016538	-0.630833
H	-0.720735	3.508419	-1.085488
H	-3.191259	-0.171424	-0.996912
H	-5.074414	-2.535836	1.776298
H	-3.627438	-1.687823	2.322332
H	-3.474542	-3.168474	1.367864
H	-5.037204	-1.150728	-1.542980
H	-6.070603	-1.831698	-0.286226
H	-4.870474	-2.850297	-1.089872
H	4.748868	0.293903	1.109012
H	5.027737	-1.927219	-0.746126
H	6.288271	-1.126943	0.181641
H	5.781727	-0.451065	-1.365544

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	1.355702
O1	C7	1.386545
O2	C15	1.214939
N3	C12	1.337877
N3	C14	1.446012
N3	C13	1.444657
N4	C6	1.385533
N4	C12	1.286554
N5	C15	1.333277
N5	C16	1.443793
N5	H28	1.007502
C6	C9	1.402224
C6	C8	1.399034
C7	C8	1.381236
C7	C10	1.384305
C8	H17	1.083228
C9	H18	1.082960
C9	C11	1.385760
C10	H19	1.081920
C10	C11	1.388370
C11	H20	1.082294
C12	H21	1.091574
C13	H24	1.093255
C13	H23	1.086885
C13	H22	1.088411
C14	H27	1.092647
C14	H26	1.089662
C14	H25	1.088018
C16	H30	1.085232
C16	H29	1.088352
C16	H31	1.090226

Solvation input


CPCM Dielectric	-0.04236290Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-743.00826749	Eh
Nuclear Repulsion	1045.82852230	Eh
Electronic Energy	-1788.83678979	Eh
One Electron Energy	-3086.30292278	Eh
Two Electron Energy	1297.46613299	Eh
Potential Energy	-1482.80663657	Eh
Kinetic Energy	739.79836909	Eh
Virial Ratio	2.00433888
Dispersion correction	-0.010463459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88973	8.91970	-0.97003
y	-8.35179	7.95451	-0.39728
z	-0.75691	1.09543	0.33852
μ [Debye]			2.79989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-743.00826749	Eh
Final Single Point Energy	-743.01873095
CPCM Dielectric	-0.0423629	Eh
Nuclear Repulsion	1045.8285223	Eh
Dispersion correction	-0.010463459	Eh

Report data

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