carbetamide_CONF80_gas

Title:	carbetamide_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370148
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_CONF80_gas
O	-0.929781	-1.260664	0.391371
O	-3.879416	0.112748	-1.058888
O	0.016316	-0.237252	-1.383376
N	-2.651588	0.827404	0.704292
N	1.201950	-0.742287	0.515334
C	-2.180228	-1.353679	-0.293231
C	-2.970843	-0.045559	-0.272708
C	-2.978674	-2.451701	0.385440
C	-3.300582	2.112779	0.843145
C	2.495860	-0.291385	0.232474
C	-2.601980	3.219147	0.067856
C	0.097212	-0.697268	-0.277260
C	2.875393	0.291923	-0.975037
C	3.448082	-0.451225	1.239919
C	4.190418	0.697265	-1.150088
C	4.755047	-0.041946	1.048773
C	5.137665	0.536402	-0.151913
H	-3.940210	-2.559599	-0.112481
H	-3.163052	-2.221971	1.435226
H	-2.454813	-3.405116	0.325566
H	-4.330611	2.008815	0.505161
H	-3.338384	2.356829	1.906670
H	-1.859371	0.633639	1.290844
H	-2.598849	2.998558	-0.998762
H	-3.113640	4.170784	0.215712
H	-1.567630	3.342594	0.391327
H	1.084350	-1.199231	1.404986
H	2.162302	0.428681	-1.771384
H	3.165164	-0.902197	2.184846
H	4.472997	1.146645	-2.093105
H	5.475407	-0.178209	1.844489
H	6.159177	0.855649	-0.306366
H	-2.015476	-1.604128	-1.342852

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	1.348776
O1	C6	1.428618
O2	C7	1.211877
O3	C12	1.200688
N4	H23	1.004587
N4	C9	1.446604
N4	C7	1.348524
N5	H27	1.007029
N5	C12	1.360396
N5	C10	1.399116
C6	H33	1.091592
C6	C7	1.528617
C6	C8	1.517815
C8	H18	1.088172
C8	H20	1.089502
C8	H19	1.090331
C9	H21	1.089037
C9	H22	1.091822
C9	C11	1.520910
C10	C14	1.395429
C10	C13	1.393692
C11	H26	1.090758
C11	H24	1.089194
C11	H25	1.090537
C13	C15	1.387168
C13	H28	1.077669
C14	H29	1.084576
C14	C16	1.382825
C15	H30	1.082162
C15	C17	1.385463
C16	H31	1.081966
C16	C17	1.386553
C17	H32	1.081324

Total SCF energy

	Value	Units
Total Energy	-802.22463635	Eh
Nuclear Repulsion	1193.68764896	Eh
Electronic Energy	-1995.91228531	Eh
One Electron Energy	-3460.52593804	Eh
Two Electron Energy	1464.61365273	Eh
Potential Energy	-1601.03762229	Eh
Kinetic Energy	798.81298594	Eh
Virial Ratio	2.00427090
Dispersion correction	-0.012771838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.88585	6.76377	0.87792
y	5.28061	-5.50368	-0.22306
z	4.70977	-2.93609	1.77368
μ [Debye]			5.06222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22463635	Eh
Final Single Point Energy	-802.23740819
Nuclear Repulsion	1193.68764896	Eh
Dispersion correction	-0.012771838	Eh

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