carbetamide_CONF75_water

Title:	carbetamide_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370114
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_CONF75_water
O	-0.907060	-0.641520	0.260467
O	-4.341247	-0.106359	-0.338182
O	0.347276	-1.113576	-1.555686
N	-2.682477	1.295996	0.284500
N	1.250153	-0.284238	0.379930
C	-2.129644	-0.980521	-0.391776
C	-3.152851	0.117404	-0.120479
C	-2.598964	-2.337788	0.089438
C	-3.532042	2.428988	0.596907
C	2.617050	-0.199214	0.095632
C	-4.013836	2.434285	2.035417
C	0.247308	-0.716830	-0.415597
C	3.449555	0.138018	1.165658
C	3.180420	-0.404946	-1.163292
C	4.815312	0.264648	0.984618
C	4.553964	-0.278224	-1.327711
C	5.380948	0.055365	-0.266438
H	-2.790222	-2.340103	1.162661
H	-1.842767	-3.090943	-0.130759
H	-3.511793	-2.630667	-0.424725
H	-2.957709	3.330150	0.391137
H	-4.377848	2.435740	-0.087586
H	-1.703507	1.377914	0.508454
H	-4.605832	1.547477	2.260064
H	-3.177020	2.470771	2.732392
H	-4.637726	3.309737	2.217334
H	0.987293	-0.017625	1.319365
H	3.020498	0.302909	2.147319
H	2.573889	-0.657658	-2.017378
H	5.438194	0.527658	1.829433
H	4.975689	-0.441668	-2.310969
H	6.448477	0.152754	-0.410674
H	-1.984073	-1.006501	-1.475579

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	1.339888
O1	C6	1.426553
O2	C7	1.228719
O3	C12	1.211282
N4	H23	1.007595
N4	C9	1.450183
N4	C7	1.332043
N5	C10	1.398736
N5	C12	1.351184
N5	H27	1.011294
C6	H33	1.093844
C6	C8	1.514596
C6	C7	1.525121
C8	H19	1.089754
C8	H18	1.090134
C8	H20	1.087841
C9	C11	1.517058
C9	H21	1.088252
C9	H22	1.088101
C10	C13	1.397049
C10	C14	1.394490
C11	H24	1.089658
C11	H25	1.089663
C11	H26	1.090298
C13	H28	1.083945
C13	C15	1.383511
C14	C16	1.389142
C14	H29	1.077593
C15	C17	1.388843
C15	H30	1.082067
C16	H31	1.082295
C16	C17	1.386176
C17	H32	1.081622

Solvation input


CPCM Dielectric	-0.04391279Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-802.24518232	Eh
Nuclear Repulsion	1174.68912875	Eh
Electronic Energy	-1976.93431107	Eh
One Electron Energy	-3422.43971202	Eh
Two Electron Energy	1445.50540094	Eh
Potential Energy	-1601.01864718	Eh
Kinetic Energy	798.77346485	Eh
Virial Ratio	2.00434631
Dispersion correction	-0.012310700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.67156	9.29609	1.62453
y	5.17965	-3.74264	1.43700
z	6.80846	-4.79783	2.01063
μ [Debye]			7.51732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24518232	Eh
Final Single Point Energy	-802.25749302
CPCM Dielectric	-0.04391279	Eh
Nuclear Repulsion	1174.68912875	Eh
Dispersion correction	-0.012310700	Eh

Report data

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