carbetamide_CONF24_octanol

Title:	carbetamide_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370140
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_CONF24_octanol
O	-0.843189	-0.167926	-0.258112
O	-4.322417	-0.434810	0.319937
O	0.438023	-1.830448	0.560876
N	-2.940249	1.343227	0.151439
N	1.329760	0.145071	-0.177836
C	-2.037696	-0.924109	-0.054629
C	-3.204060	0.035322	0.150976
C	-2.299373	-1.837232	-1.238257
C	-3.974518	2.352779	0.259544
C	2.704921	-0.032162	0.002357
C	-4.590493	2.709657	-1.082792
C	0.326243	-0.723350	0.088634
C	3.517554	1.060923	-0.311207
C	3.299790	-1.208932	0.457960
C	4.892010	0.981297	-0.175100
C	4.681018	-1.272261	0.588577
C	5.487207	-0.189170	0.276169
H	-1.951625	-1.514920	0.861616
H	-2.397294	-1.267515	-2.163163
H	-3.218240	-2.399322	-1.082491
H	-1.491059	-2.557778	-1.357239
H	-4.740882	2.000939	0.949332
H	-3.523655	3.234775	0.713905
H	-2.004478	1.653683	-0.054220
H	-5.067170	1.843933	-1.543581
H	-3.837581	3.091200	-1.773979
H	1.055377	1.041352	-0.556224
H	3.067608	1.981565	-0.664987
H	2.709409	-2.074194	0.711283
H	5.498887	1.842071	-0.424952
H	5.127176	-2.193192	0.942014
H	6.561966	-0.254302	0.382231
H	-5.350198	3.482173	-0.957785

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	1.340261
O1	C6	1.428308
O2	C7	1.224865
O3	C12	1.208790
N4	H24	1.007147
N4	C7	1.334246
N4	C9	1.449343
N5	C10	1.398195
N5	H27	1.010833
N5	C12	1.353591
C6	C7	1.524200
C6	C8	1.517644
C6	H18	1.093604
C8	H21	1.089364
C8	H19	1.090696
C8	H20	1.088359
C9	H23	1.089788
C9	H22	1.089455
C9	C11	1.519425
C10	C13	1.397687
C10	C14	1.395074
C11	H33	1.090669
C11	H26	1.090959
C11	H25	1.090424
C13	C15	1.383472
C13	H28	1.084063
C14	C16	1.388835
C14	H29	1.077683
C15	H30	1.082431
C15	C17	1.388487
C16	H31	1.082630
C16	C17	1.385866
C17	H32	1.081942

Solvation input


CPCM Dielectric	-0.03491862Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-802.24962770	Eh
Nuclear Repulsion	1170.16672523	Eh
Electronic Energy	-1972.41635293	Eh
One Electron Energy	-3413.48553516	Eh
Two Electron Energy	1441.06918223	Eh
Potential Energy	-1601.01576145	Eh
Kinetic Energy	798.76613376	Eh
Virial Ratio	2.00436109
Dispersion correction	-0.012305797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91518	10.17064	1.25546
y	7.30847	-4.77415	2.53432
z	-5.06715	4.16252	-0.90463
μ [Debye]			7.54762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.2496277	Eh
Final Single Point Energy	-802.26193349
CPCM Dielectric	-0.03491862	Eh
Nuclear Repulsion	1170.16672523	Eh
Dispersion correction	-0.012305797	Eh

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