carbetamide_CONF60_gas

Title:	carbetamide_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370153
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_CONF60_gas
O	-0.858431	-0.422421	0.174445
O	-4.324201	-0.038706	-0.446608
O	0.412166	-0.722920	-1.666523
N	-2.917713	0.981974	0.999994
N	1.325893	-0.293778	0.390481
C	-2.056659	-0.708719	-0.553494
C	-3.211528	0.115495	0.012395
C	-2.365524	-2.193574	-0.504618
C	-3.899398	1.892729	1.547118
C	2.703029	-0.270206	0.143449
C	-3.981911	3.206750	0.784454
C	0.310901	-0.503584	-0.489925
C	3.531123	-0.048911	1.244590
C	3.277589	-0.447896	-1.113714
C	4.905423	-0.006105	1.098018
C	4.657839	-0.401955	-1.243174
C	5.481215	-0.182462	-0.150829
H	-1.580457	-2.763961	-0.999208
H	-3.302893	-2.390576	-1.019529
H	-2.459689	-2.543451	0.523569
H	-4.867041	1.393472	1.540636
H	-3.642657	2.074098	2.592334
H	-1.957680	1.090234	1.272918
H	-3.027391	3.734226	0.791867
H	-4.267675	3.032952	-0.252105
H	-4.728063	3.863273	1.232936
H	1.055170	-0.167173	1.351780
H	3.097228	0.091113	2.228569
H	2.664035	-0.621557	-1.982244
H	5.526306	0.166591	1.967041
H	5.091030	-0.542495	-2.224749
H	6.555458	-0.149813	-0.269930
H	-1.932781	-0.396399	-1.593938

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	1.347335
O1	C6	1.430948
O2	C7	1.213467
O3	C12	1.201144
N4	H23	1.003928
N4	C7	1.346278
N4	C9	1.446556
N5	C10	1.399316
N5	C12	1.359905
N5	H27	1.006685
C6	H33	1.093350
C6	C8	1.517426
C6	C7	1.527508
C8	H18	1.089170
C8	H19	1.087476
C8	H20	1.090160
C9	H22	1.091461
C9	H21	1.088868
C9	C11	1.521551
C10	C13	1.395429
C10	C14	1.393611
C11	H26	1.090368
C11	H24	1.090594
C11	H25	1.089184
C13	H28	1.084475
C13	C15	1.382757
C14	C16	1.387069
C14	H29	1.077474
C15	C17	1.386455
C15	H30	1.081906
C16	H31	1.082079
C16	C17	1.385403
C17	H32	1.081318

Total SCF energy

	Value	Units
Total Energy	-802.22540247	Eh
Nuclear Repulsion	1170.51562835	Eh
Electronic Energy	-1972.74103082	Eh
One Electron Energy	-3414.06892177	Eh
Two Electron Energy	1441.32789095	Eh
Potential Energy	-1601.04040387	Eh
Kinetic Energy	798.81500140	Eh
Virial Ratio	2.00426933
Dispersion correction	-0.012197290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.74988	8.65782	0.90794
y	5.36397	-4.80323	0.56074
z	4.63115	-3.10749	1.52366
μ [Debye]			4.72825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22540247	Eh
Final Single Point Energy	-802.23759976
Nuclear Repulsion	1170.51562835	Eh
Dispersion correction	-0.012197290	Eh

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