carbetamide_CONF64_octanol

Title:	carbetamide_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370131
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_CONF64_octanol
O	-0.982836	-1.500658	0.267379
O	-3.670698	0.247182	-1.220542
O	-0.164196	-0.142015	-1.326590
N	-2.586927	0.685328	0.719894
N	1.136453	-0.925118	0.391222
C	-2.264291	-1.469372	-0.363230
C	-2.890858	-0.076984	-0.335999
C	-3.141967	-2.467340	0.365356
C	-2.989525	2.069311	0.864046
C	2.381553	-0.334502	0.154001
C	-1.853432	3.027049	0.548355
C	-0.006066	-0.792297	-0.318991
C	2.640814	0.586798	-0.860703
C	3.416293	-0.701531	1.017845
C	3.917256	1.118065	-0.993307
C	4.682066	-0.162060	0.872994
C	4.944174	0.754206	-0.136640
H	-2.725404	-3.471807	0.290468
H	-4.131183	-2.484224	-0.090706
H	-3.256766	-2.213203	1.419494
H	-3.838429	2.251761	0.208220
H	-3.340667	2.221182	1.886083
H	-1.937086	0.332472	1.406134
H	-1.003232	2.866425	1.213439
H	-1.507066	2.901706	-0.478236
H	-2.180513	4.060228	0.672132
H	1.090769	-1.532864	1.197801
H	1.870030	0.899212	-1.546158
H	3.225555	-1.416050	1.810384
H	4.102063	1.832319	-1.785579
H	5.466476	-0.462869	1.555531
H	5.933276	1.177159	-0.252312
H	-2.170986	-1.759448	-1.412384

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	1.341523
O1	C6	1.428556
O2	C7	1.222968
O3	C12	1.209598
N4	H23	1.008824
N4	C9	1.448542
N4	C7	1.337312
N5	C10	1.398347
N5	C12	1.351811
N5	H27	1.010946
C6	H33	1.092508
C6	C7	1.527112
C6	C8	1.515616
C8	H19	1.089415
C8	H18	1.089994
C8	H20	1.090400
C9	H22	1.091295
C9	C11	1.519089
C9	H21	1.088133
C10	C14	1.397005
C10	C13	1.394860
C11	H24	1.091319
C11	H26	1.090762
C11	H25	1.090674
C13	C15	1.388932
C13	H28	1.077756
C14	C16	1.383543
C14	H29	1.083991
C15	C17	1.385941
C15	H30	1.082593
C16	C17	1.388382
C16	H31	1.082424
C17	H32	1.081939

Solvation input


CPCM Dielectric	-0.03756678Eh
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	-802.24941164	Eh
Nuclear Repulsion	1208.65747022	Eh
Electronic Energy	-2010.90688186	Eh
One Electron Energy	-3490.88795300	Eh
Two Electron Energy	1479.98107114	Eh
Potential Energy	-1601.02178305	Eh
Kinetic Energy	798.77237142	Eh
Virial Ratio	2.00435298
Dispersion correction	-0.013313887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.48408	5.71042	1.22634
y	4.97375	-5.76024	-0.78649
z	6.00837	-3.14697	2.86140
μ [Debye]			8.16154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24941164	Eh
Final Single Point Energy	-802.26272553
CPCM Dielectric	-0.03756678	Eh
Nuclear Repulsion	1208.65747022	Eh
Dispersion correction	-0.013313887	Eh

Report data

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