carbetamide_CONF1_octanol

Title:	carbetamide_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370142
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_CONF1_octanol
O	-0.773851	-1.579930	0.149073
O	-2.224884	0.090979	-1.491278
O	0.037823	0.406191	0.818986
N	-3.208083	0.960792	0.352353
N	1.377100	-1.197921	-0.118121
C	-2.082153	-1.170445	0.536938
C	-2.494423	0.039199	-0.299752
C	-3.005782	-2.340579	0.268151
C	-3.647065	2.198434	-0.260285
C	2.626674	-0.566953	-0.130288
C	-2.543139	3.239811	-0.354796
C	0.206247	-0.686968	0.325504
C	2.990068	0.447566	0.754299
C	3.560370	-1.027418	-1.059573
C	4.266221	0.990125	0.688102
C	4.832387	-0.483069	-1.108001
C	5.194480	0.534471	-0.235855
H	-2.091401	-0.931169	1.604661
H	-3.014833	-2.608565	-0.788537
H	-4.022618	-2.083253	0.563474
H	-2.701759	-3.212212	0.847936
H	-4.050663	1.980723	-1.249566
H	-4.474021	2.579443	0.338659
H	-3.265765	0.892872	1.356741
H	-1.718702	2.893211	-0.978160
H	-2.144969	3.485080	0.630849
H	1.327757	-2.085367	-0.599930
H	2.302160	0.813045	1.500738
H	3.285754	-1.816269	-1.750362
H	4.535019	1.776977	1.381367
H	5.540618	-0.856127	-1.836683
H	6.186976	0.963765	-0.273910
H	-2.932039	4.158573	-0.796124

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	1.337573
O1	C6	1.424700
O2	C7	1.222729
O3	C12	1.211151
N4	H24	1.008333
N4	C9	1.449065
N4	C7	1.335622
N5	C10	1.399894
N5	C12	1.352321
N5	H27	1.011007
C6	H18	1.094244
C6	C7	1.527500
C6	C8	1.514777
C8	H19	1.090178
C8	H21	1.090103
C8	H20	1.089673
C9	H23	1.089843
C9	H22	1.090397
C9	C11	1.520543
C10	C14	1.395488
C10	C13	1.394202
C11	H25	1.090142
C11	H33	1.090934
C11	H26	1.090959
C13	H28	1.078871
C13	C15	1.388279
C14	C16	1.384445
C14	H29	1.083923
C15	C17	1.386716
C15	H30	1.082592
C16	C17	1.388214
C16	H31	1.082470
C17	H32	1.082030

Solvation input


CPCM Dielectric	-0.03820851Eh
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	-802.24984171	Eh
Nuclear Repulsion	1200.75249614	Eh
Electronic Energy	-2003.00233785	Eh
One Electron Energy	-3476.27447418	Eh
Two Electron Energy	1473.27213633	Eh
Potential Energy	-1601.02822608	Eh
Kinetic Energy	798.77838437	Eh
Virial Ratio	2.00434596
Dispersion correction	-0.012846772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.30885	8.59382	-0.71504
y	5.60015	-6.30617	-0.70602
z	0.94603	0.42636	1.37240
μ [Debye]			4.32345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24984171	Eh
Final Single Point Energy	-802.26268848
CPCM Dielectric	-0.03820851	Eh
Nuclear Repulsion	1200.75249614	Eh
Dispersion correction	-0.012846772	Eh

Report data

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