carbetamide_CONF31_gas

Title:	carbetamide_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370155
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
carbetamide_CONF31_gas
O	-0.941756	-1.348254	-0.393217
O	-3.819334	0.155925	1.066841
O	-0.062509	-0.123663	1.282670
N	-2.618945	0.792405	-0.744201
N	1.195106	-0.841247	-0.497948
C	-2.202313	-1.389237	0.279257
C	-2.942124	-0.051494	0.257071
C	-3.033529	-2.459763	-0.403175
C	-3.183732	2.120692	-0.848531
C	2.468637	-0.325104	-0.235519
C	-2.414269	3.157425	-0.043793
C	0.061316	-0.710657	0.242248
C	3.464821	-0.608768	-1.170756
C	2.786382	0.441603	0.884500
C	4.753375	-0.137909	-0.995530
C	4.083488	0.906247	1.044641
C	5.073542	0.626110	0.116643
H	-2.055862	-1.643838	1.331049
H	-2.545112	-3.431392	-0.335599
H	-3.201106	-2.227822	-1.455183
H	-4.002263	-2.531708	0.087408
H	-3.202902	2.393526	-1.905462
H	-4.219298	2.075715	-0.514087
H	-1.848956	0.561603	-1.346421
H	-2.419750	2.903561	1.015415
H	-2.865931	4.143307	-0.159071
H	1.114031	-1.405318	-1.328297
H	3.231560	-1.205080	-2.046479
H	2.039633	0.674246	1.625969
H	5.507987	-0.371668	-1.735053
H	4.316640	1.499288	1.919566
H	6.079951	0.995624	0.257615
H	-1.375596	3.224896	-0.369662

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	C12	1.347776
O1	C6	1.429302
O2	C7	1.211713
O3	C12	1.200988
N4	H24	1.004401
N4	C9	1.447140
N4	C7	1.348761
N5	C12	1.360303
N5	C10	1.398983
N5	H27	1.007089
C6	C7	1.528846
C6	H18	1.092033
C6	C8	1.517452
C8	H19	1.089578
C8	H20	1.090229
C8	H21	1.088252
C9	H23	1.089161
C9	H22	1.091746
C9	C11	1.521345
C10	C13	1.395534
C10	C14	1.394003
C11	H33	1.090681
C11	H25	1.089219
C11	H26	1.090528
C13	C15	1.383034
C13	H28	1.084845
C14	C16	1.387092
C14	H29	1.077744
C15	C17	1.386781
C15	H30	1.082117
C16	H31	1.082382
C16	C17	1.385592
C17	H32	1.081329

Total SCF energy

	Value	Units
Total Energy	-802.22442865	Eh
Nuclear Repulsion	1199.33582574	Eh
Electronic Energy	-2001.56025439	Eh
One Electron Energy	-3471.86568727	Eh
Two Electron Energy	1470.30543288	Eh
Potential Energy	-1601.03553563	Eh
Kinetic Energy	798.81110698	Eh
Virial Ratio	2.00427300
Dispersion correction	-0.013002959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.47496	6.38628	0.91131
y	5.10651	-5.46784	-0.36133
z	-4.52872	2.80627	-1.72245
μ [Debye]			5.03757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22442865	Eh
Final Single Point Energy	-802.23743161
Nuclear Repulsion	1199.33582574	Eh
Dispersion correction	-0.013002959	Eh

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