Formetanate_CONF5_gas

Title:	Formetanate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383397
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_CONF5_gas
O	2.388868	0.381231	-0.793508
O	3.316438	0.203734	1.268707
N	-4.347847	-1.303501	-0.051194
N	-2.268230	-0.452211	-0.587184
N	4.511186	-0.182951	-0.631167
C	-1.208978	0.369290	-0.230330
C	1.164424	0.775413	-0.303211
C	0.075054	-0.006749	-0.629657
C	-1.361428	1.563846	0.478081
C	1.020690	1.949657	0.421575
C	-0.253982	2.332554	0.801319
C	-3.215378	-0.632238	0.245185
C	-4.534988	-1.884334	-1.356005
C	-5.265471	-1.698163	0.982621
C	3.403639	0.135440	0.073335
C	5.747779	-0.559730	-0.000836
H	0.205832	-0.917373	-1.199151
H	-2.351482	1.912634	0.744001
H	1.877292	2.559713	0.669790
H	-0.388133	3.255713	1.349904
H	-3.187265	-0.256279	1.273520
H	-3.925161	-1.353031	-2.080938
H	-5.584170	-1.808542	-1.645706
H	-4.248779	-2.940212	-1.376292
H	-5.058741	-1.148118	1.899558
H	-5.199081	-2.766783	1.209749
H	-6.294109	-1.480907	0.687995
H	4.430760	-0.256991	-1.629868
H	5.763557	-0.183671	1.018247
H	6.589357	-0.123421	-0.537928
H	5.884324	-1.643036	0.034317

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	1.357052
O1	C7	1.376602
O2	C15	1.200493
N3	C12	1.349415
N3	C13	1.440458
N3	C14	1.437555
N4	C6	1.387164
N4	C12	1.273710
N5	H28	1.004666
N5	C16	1.438208
N5	C15	1.350687
C6	C9	1.397158
C6	C8	1.396283
C7	C8	1.380243
C7	C10	1.387380
C8	H17	1.081972
C9	H18	1.082854
C9	C11	1.386301
C10	H19	1.080530
C10	C11	1.384054
C11	H20	1.082204
C12	H21	1.095266
C13	H24	1.094169
C13	H23	1.091079
C13	H22	1.086140
C14	H26	1.094506
C14	H27	1.091834
C14	H25	1.089064
C16	H30	1.089535
C16	H29	1.086370
C16	H31	1.092443

Total SCF energy

	Value	Units
Total Energy	-742.98671396	Eh
Nuclear Repulsion	1040.30232074	Eh
Electronic Energy	-1783.28903470	Eh
One Electron Energy	-3074.03015302	Eh
Two Electron Energy	1290.74111832	Eh
Potential Energy	-1482.83886460	Eh
Kinetic Energy	739.85215064	Eh
Virial Ratio	2.00423674
Dispersion correction	-0.010318536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.51314	9.68088	-0.83226
y	-6.91205	6.27297	-0.63908
z	0.64471	-0.99940	-0.35469
μ [Debye]			2.81541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-742.98671396	Eh
Final Single Point Energy	-742.9970325
Nuclear Repulsion	1040.30232074	Eh
Dispersion correction	-0.010318536	Eh

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