carbetamide_CONF51_gas

Title:	carbetamide_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370154
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_CONF51_gas
O	-0.957630	-1.405290	0.099796
O	-3.632424	-0.160975	1.122390
O	-0.042638	-0.007154	-1.418537
N	-2.737577	1.078003	-0.548985
N	1.172053	-0.928719	0.290807
C	-2.261212	-1.300317	-0.490960
C	-2.954731	-0.072084	0.121171
C	-3.001293	-2.577800	-0.176831
C	-3.155600	2.362207	-0.030193
C	2.445536	-0.372829	0.131317
C	-2.177964	2.943343	0.980950
C	0.049349	-0.708772	-0.439366
C	3.403780	-0.726794	1.082004
C	2.800494	0.495681	-0.898947
C	4.689520	-0.223473	1.010508
C	4.094222	0.992827	-0.955210
C	5.045729	0.644110	-0.010638
H	-3.995542	-2.547242	-0.620723
H	-3.120741	-2.714785	0.895720
H	-2.473789	-3.435754	-0.592418
H	-3.272677	3.038563	-0.877981
H	-4.139852	2.244880	0.420701
H	-2.039999	1.069560	-1.276645
H	-2.520289	3.918266	1.329072
H	-2.087239	2.290949	1.848186
H	-1.187213	3.072889	0.544863
H	1.059955	-1.543732	1.080857
H	3.140598	-1.401877	1.888736
H	2.083585	0.783251	-1.649946
H	5.413862	-0.512350	1.760465
H	4.356149	1.667552	-1.759661
H	6.049804	1.041369	-0.068413
H	-2.159268	-1.182458	-1.573288

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	1.337849
O1	C6	1.435039
O2	C7	1.212274
O3	C12	1.208100
N4	H23	1.008055
N4	C9	1.446744
N4	C7	1.348690
N5	H27	1.007465
N5	C10	1.398646
N5	C12	1.357201
C6	C8	1.509424
C6	H33	1.093489
C6	C7	1.537605
C8	H19	1.087841
C8	H18	1.089268
C8	H20	1.089522
C9	H22	1.088955
C9	H21	1.090829
C9	C11	1.521809
C10	C13	1.395467
C10	C14	1.393466
C11	H26	1.090203
C11	H25	1.089012
C11	H24	1.090344
C13	C15	1.382596
C13	H28	1.084352
C14	C16	1.387102
C14	H29	1.077337
C15	C17	1.386479
C15	H30	1.081923
C16	C17	1.385347
C16	H31	1.082128
C17	H32	1.081351

Total SCF energy

	Value	Units
Total Energy	-802.22559050	Eh
Nuclear Repulsion	1200.00440343	Eh
Electronic Energy	-2002.22999393	Eh
One Electron Energy	-3473.26914222	Eh
Two Electron Energy	1471.03914829	Eh
Potential Energy	-1601.04601511	Eh
Kinetic Energy	798.82042461	Eh
Virial Ratio	2.00426274
Dispersion correction	-0.012850573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10438	5.83715	0.73278
y	5.39327	-5.42282	-0.02955
z	1.35794	-1.62338	-0.26544
μ [Debye]			1.98243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.2255905	Eh
Final Single Point Energy	-802.23844107
Nuclear Repulsion	1200.00440343	Eh
Dispersion correction	-0.012850573	Eh

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