carbetamide_CONF66_gas

Title:	carbetamide_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370149
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_CONF66_gas
O	-0.899667	-1.056113	0.224775
O	-4.088090	0.216148	-0.745249
O	0.186178	-0.136493	-1.530967
N	-2.671853	0.852314	0.896845
N	1.254481	-0.680057	0.422087
C	-2.138857	-1.100031	-0.486771
C	-3.053487	0.069381	-0.128794
C	-2.817974	-2.418343	-0.162838
C	-3.454383	1.993426	1.322994
C	2.586474	-0.325294	0.180914
C	-3.225973	3.234266	0.473606
C	0.186851	-0.577924	-0.414613
C	3.479135	-0.492178	1.240352
C	3.058851	0.165967	-1.034575
C	4.818468	-0.182207	1.091486
C	4.405005	0.473448	-1.166549
C	5.293293	0.303637	-0.117101
H	-3.778231	-2.467214	-0.671216
H	-2.992284	-2.526589	0.907670
H	-2.209375	-3.256098	-0.501178
H	-4.508355	1.716901	1.302743
H	-3.199686	2.193730	2.364512
H	-1.787198	0.682200	1.339228
H	-3.513287	3.051695	-0.560222
H	-3.825462	4.064904	0.847488
H	-2.180353	3.541816	0.489607
H	1.073164	-1.108021	1.315179
H	3.123486	-0.869906	2.192698
H	2.393230	0.306726	-1.870194
H	5.491204	-0.321907	1.927194
H	4.759118	0.851972	-2.116410
H	6.340222	0.545424	-0.238226
H	-1.952261	-1.031563	-1.560071

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	1.348333
O1	C6	1.429622
O2	C7	1.213244
O3	C12	1.200462
N4	H23	1.003621
N4	C9	1.447789
N4	C7	1.345572
N5	C10	1.399366
N5	C12	1.360269
N5	H27	1.006798
C6	C8	1.517919
C6	C7	1.527161
C6	H33	1.091549
C8	H19	1.089995
C8	H20	1.089358
C8	H18	1.087626
C9	H22	1.090758
C9	H21	1.089832
C9	C11	1.520959
C10	C13	1.395386
C10	C14	1.393517
C11	H25	1.090474
C11	H26	1.090029
C11	H24	1.088431
C13	C15	1.382771
C13	H28	1.084494
C14	C16	1.387117
C14	H29	1.077554
C15	C17	1.386429
C15	H30	1.081895
C16	C17	1.385364
C16	H31	1.082087
C17	H32	1.081292

Total SCF energy

	Value	Units
Total Energy	-802.22485233	Eh
Nuclear Repulsion	1182.82672876	Eh
Electronic Energy	-1985.05158109	Eh
One Electron Energy	-3438.74958415	Eh
Two Electron Energy	1453.69800307	Eh
Potential Energy	-1601.04702945	Eh
Kinetic Energy	798.82217712	Eh
Virial Ratio	2.00425962
Dispersion correction	-0.012432751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82548	7.75924	0.93376
y	4.64893	-4.89198	-0.24305
z	4.79751	-3.14590	1.65161
μ [Debye]			4.86193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22485233	Eh
Final Single Point Energy	-802.23728508
Nuclear Repulsion	1182.82672876	Eh
Dispersion correction	-0.012432751	Eh

Report data

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