Formetanate_CONF3_gas

Title:	Formetanate_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383399
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_CONF3_gas
O	2.172670	0.451300	-0.851639
O	2.984133	-0.013508	1.212297
N	-3.778795	-1.699931	-0.179508
N	-2.587306	0.277534	-0.197113
N	4.138973	-0.532148	-0.681475
C	-1.360725	0.910185	-0.060799
C	1.030787	1.024804	-0.333580
C	-0.161370	0.343584	-0.500031
C	-1.323453	2.181991	0.514479
C	1.073554	2.273328	0.258635
C	-0.120459	2.843738	0.677211
C	-2.666736	-0.969762	0.047520
C	-4.967037	-1.069072	-0.694748
C	-3.922574	-3.014146	0.386117
C	3.094239	-0.036348	0.017312
C	5.245381	-1.197159	-0.047048
H	-0.158257	-0.614051	-1.006291
H	-2.252230	2.632757	0.836521
H	2.012491	2.795780	0.378173
H	-0.107631	3.822923	1.137396
H	-1.836585	-1.552013	0.462351
H	-4.691198	-0.223305	-1.318531
H	-5.617448	-0.703322	0.105794
H	-5.530369	-1.786212	-1.293306
H	-4.564872	-3.016996	1.272780
H	-2.949468	-3.406881	0.677800
H	-4.354434	-3.700697	-0.344336
H	4.073195	-0.545873	-1.684239
H	6.175840	-0.935039	-0.548969
H	5.140959	-2.284688	-0.058615
H	5.315969	-0.875516	0.988162

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	1.357264
O1	C7	1.378836
O2	C15	1.200264
N3	C13	1.440616
N3	C14	1.437973
N3	C12	1.349579
N4	C12	1.273539
N4	C6	1.386842
N5	C15	1.351144
N5	H28	1.005013
N5	C16	1.438359
C6	C8	1.397288
C6	C9	1.396361
C7	C8	1.383114
C7	C10	1.382519
C8	H17	1.083224
C9	H18	1.081447
C9	C11	1.382601
C10	H19	1.081133
C10	C11	1.387891
C11	H20	1.082006
C12	H21	1.095560
C13	H22	1.086515
C13	H23	1.094383
C13	H24	1.090827
C14	H26	1.089153
C14	H25	1.094864
C14	H27	1.091520
C16	H29	1.089213
C16	H31	1.086323
C16	H30	1.092592

Total SCF energy

	Value	Units
Total Energy	-742.98655794	Eh
Nuclear Repulsion	1049.35123091	Eh
Electronic Energy	-1792.33778886	Eh
One Electron Energy	-3092.05907496	Eh
Two Electron Energy	1299.72128610	Eh
Potential Energy	-1482.84262202	Eh
Kinetic Energy	739.85606408	Eh
Virial Ratio	2.00423122
Dispersion correction	-0.010442123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24955	7.98372	-0.26583
y	-10.30879	8.87935	-1.42945
z	0.02843	-0.71839	-0.68996
μ [Debye]			4.09065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-742.98655794	Eh
Final Single Point Energy	-742.99700006
Nuclear Repulsion	1049.35123091	Eh
Dispersion correction	-0.010442123	Eh

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