Formetanate_CONF6_gas

Title:	Formetanate_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383396
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_CONF6_gas
O	2.476908	0.830128	-0.748025
O	2.788499	-0.539750	1.029114
N	-4.088270	-1.482071	0.010511
N	-2.118950	-0.445078	-0.606768
N	4.425248	-0.180676	-0.513288
C	-1.143573	0.493543	-0.304606
C	1.181267	1.103252	-0.362277
C	0.176541	0.203388	-0.651484
C	-1.420898	1.723105	0.299714
C	0.915339	2.312564	0.258889
C	-0.398075	2.615527	0.577519
C	-3.025480	-0.685668	0.254419
C	-4.221822	-2.141140	-1.263842
C	-4.896329	-1.975731	1.093323
C	3.197838	-0.018734	0.028679
C	5.455565	-0.942805	0.140241
H	0.397998	-0.735905	-1.140427
H	-2.445674	1.994889	0.519809
H	1.718011	3.006201	0.469528
H	-0.628794	3.564623	1.043516
H	-3.016832	-0.262363	1.264584
H	-5.278984	-2.269900	-1.498561
H	-3.745531	-3.126299	-1.267453
H	-3.755392	-1.538114	-2.037670
H	-4.758748	-1.356076	1.978314
H	-4.645661	-3.006788	1.362749
H	-5.954005	-1.945597	0.825908
H	4.666215	0.377755	-1.313107
H	5.003974	-1.723236	0.746682
H	6.084499	-0.329751	0.790066
H	6.090225	-1.417175	-0.606387

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	1.357783
O1	C7	1.379161
O2	C15	1.199953
N3	C12	1.350286
N3	C13	1.440897
N3	C14	1.438451
N4	C6	1.386965
N4	C12	1.273312
N5	C15	1.351477
N5	C16	1.438574
N5	H28	1.004799
C6	C9	1.397832
C6	C8	1.395427
C7	C10	1.385280
C7	C8	1.379446
C8	H17	1.081841
C9	H18	1.082808
C9	C11	1.385554
C10	H19	1.081565
C10	C11	1.385052
C11	H20	1.082205
C12	H21	1.095306
C13	H24	1.086281
C13	H22	1.090534
C13	H23	1.094260
C14	H26	1.094762
C14	H27	1.091374
C14	H25	1.089087
C16	H29	1.086636
C16	H30	1.092550
C16	H31	1.088703

Total SCF energy

	Value	Units
Total Energy	-742.98653812	Eh
Nuclear Repulsion	1046.80793929	Eh
Electronic Energy	-1789.79447741	Eh
One Electron Energy	-3087.09629496	Eh
Two Electron Energy	1297.30181755	Eh
Potential Energy	-1482.84249533	Eh
Kinetic Energy	739.85595721	Eh
Virial Ratio	2.00423134
Dispersion correction	-0.010450331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.48468	8.94120	-0.54348
y	-8.14115	7.81690	-0.32425
z	1.64275	-1.73710	-0.09435
μ [Debye]			1.62637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-742.98653812	Eh
Final Single Point Energy	-742.99698845
Nuclear Repulsion	1046.80793929	Eh
Dispersion correction	-0.010450331	Eh

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