carbetamide_CONF85_gas

Title:	carbetamide_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370145
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_CONF85_gas
O	-0.964909	-1.433305	0.198573
O	-3.783324	0.338177	-1.035949
O	-0.086733	-0.052126	-1.350949
N	-2.580232	0.671632	0.850925
N	1.165216	-0.911065	0.369507
C	-2.234651	-1.363979	-0.453707
C	-2.924462	-0.014819	-0.258197
C	-3.092277	-2.479346	0.113705
C	-3.103859	1.991508	1.131323
C	2.427360	-0.338174	0.179154
C	-2.368002	3.095950	0.387912
C	0.035951	-0.727907	-0.365952
C	3.401694	-0.636634	1.132193
C	2.753085	0.498362	-0.886842
C	4.677304	-0.112939	1.025981
C	4.036536	1.016292	-0.977417
C	5.005464	0.720406	-0.032348
H	-4.067764	-2.463228	-0.368665
H	-3.242025	-2.365604	1.187540
H	-2.637767	-3.451960	-0.072198
H	-4.161689	2.003151	0.870855
H	-3.041112	2.148567	2.209273
H	-1.825969	0.332841	1.420765
H	-1.305656	3.100754	0.632588
H	-2.466974	2.967394	-0.688603
H	-2.778444	4.071069	0.651843
H	1.085321	-1.546468	1.146531
H	3.160484	-1.284250	1.967971
H	2.021651	0.745633	-1.638479
H	5.415784	-0.359188	1.777353
H	4.276277	1.664048	-1.810368
H	6.001702	1.131925	-0.118587
H	-2.111091	-1.498054	-1.530106

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	1.348331
O1	C6	1.429168
O2	C7	1.211259
O3	C12	1.200812
N4	C9	1.447370
N4	H23	1.004196
N4	C7	1.349022
N5	C10	1.399088
N5	C12	1.360032
N5	H27	1.006919
C6	H33	1.091732
C6	C7	1.527840
C6	C8	1.517077
C8	H20	1.089549
C8	H19	1.090176
C8	H18	1.088354
C9	H22	1.091137
C9	H21	1.089488
C9	C11	1.521163
C10	C13	1.395238
C10	C14	1.393642
C11	H24	1.090169
C11	H25	1.088672
C11	H26	1.090403
C13	C15	1.383011
C13	H28	1.084488
C14	C16	1.386976
C14	H29	1.077542
C15	C17	1.386439
C15	H30	1.081920
C16	C17	1.385469
C16	H31	1.082068
C17	H32	1.081330

Total SCF energy

	Value	Units
Total Energy	-802.22426431	Eh
Nuclear Repulsion	1202.38959803	Eh
Electronic Energy	-2004.61386234	Eh
One Electron Energy	-3477.97445494	Eh
Two Electron Energy	1473.36059260	Eh
Potential Energy	-1601.04927379	Eh
Kinetic Energy	798.82500948	Eh
Virial Ratio	2.00425532
Dispersion correction	-0.013088101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.44174	6.33515	0.89341
y	4.64458	-5.21819	-0.57361
z	5.28094	-3.58000	1.70093
μ [Debye]			5.09653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22426431	Eh
Final Single Point Energy	-802.23735241
Nuclear Repulsion	1202.38959803	Eh
Dispersion correction	-0.013088101	Eh

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