carbetamide_CONF37_octanol

Title:	carbetamide_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370136
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_CONF37_octanol
O	-0.889290	-0.876092	-0.291642
O	-4.169626	0.079773	0.705846
O	0.256426	-0.726738	1.649884
N	-2.527843	1.211481	-0.359554
N	1.259073	-0.472946	-0.394422
C	-2.142168	-1.095649	0.352454
C	-3.038656	0.133761	0.238892
C	-2.793679	-2.303940	-0.293035
C	-3.282142	2.427517	-0.587557
C	2.604087	-0.251330	-0.086129
C	-3.997397	2.433037	-1.927998
C	0.218915	-0.692173	0.442818
C	3.125721	-0.200771	1.206378
C	3.463288	-0.067765	-1.173014
C	4.483845	0.028215	1.387503
C	4.813161	0.160376	-0.975280
C	5.336546	0.209364	0.309893
H	-1.994037	-1.285203	1.418244
H	-3.743770	-2.522817	0.190094
H	-2.155643	-3.180220	-0.179657
H	-2.978173	-2.142834	-1.355910
H	-3.994487	2.556657	0.225926
H	-2.583979	3.262681	-0.530031
H	-1.616837	1.150064	-0.785024
H	-3.292385	2.328357	-2.753889
H	-4.532742	3.373443	-2.065550
H	1.040036	-0.486150	-1.381250
H	2.497087	-0.336451	2.071471
H	3.068163	-0.103527	-2.182038
H	4.873972	0.063860	2.396730
H	5.457207	0.299195	-1.834108
H	6.392264	0.386282	0.467329
H	-4.722867	1.621749	-1.994557

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	1.342153
O1	C6	1.425752
O2	C7	1.224767
O3	C12	1.208143
N4	H24	1.007337
N4	C9	1.449033
N4	C7	1.334372
N5	C12	1.353130
N5	C10	1.397577
N5	H27	1.010931
C6	C7	1.525790
C6	H18	1.092603
C6	C8	1.516934
C8	H20	1.089867
C8	H21	1.090732
C8	H19	1.088115
C9	C11	1.519343
C9	H23	1.090064
C9	H22	1.088975
C10	C13	1.394716
C10	C14	1.397584
C11	H26	1.090815
C11	H25	1.090915
C11	H33	1.090378
C13	H28	1.077950
C13	C15	1.389151
C14	H29	1.084220
C14	C16	1.383222
C15	C17	1.386058
C15	H30	1.082594
C16	C17	1.388525
C16	H31	1.082429
C17	H32	1.081955

Solvation input


CPCM Dielectric	-0.03534945Eh
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	-802.24935788	Eh
Nuclear Repulsion	1178.53112936	Eh
Electronic Energy	-1980.78048723	Eh
One Electron Energy	-3430.15973571	Eh
Two Electron Energy	1449.37924847	Eh
Potential Energy	-1601.01696623	Eh
Kinetic Energy	798.76760836	Eh
Virial Ratio	2.00435890
Dispersion correction	-0.012370808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02000	9.47897	1.45898
y	4.63430	-4.02893	0.60537
z	-7.80617	5.38241	-2.42376
μ [Debye]			7.35352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24935788	Eh
Final Single Point Energy	-802.26172868
CPCM Dielectric	-0.03534945	Eh
Nuclear Repulsion	1178.53112936	Eh
Dispersion correction	-0.012370808	Eh

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