carbetamide_CONF26_gas

Title:	carbetamide_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370156
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_CONF26_gas
O	-0.917085	-1.188633	-0.463313
O	-3.937100	0.050418	0.975764
O	0.041745	-0.251333	1.351865
N	-2.655290	0.891815	-0.686286
N	1.219238	-0.684387	-0.568561
C	-2.161879	-1.327163	0.223928
C	-2.991050	-0.043371	0.223759
C	-2.929980	-2.442525	-0.460926
C	-3.344752	2.161802	-0.775827
C	2.518956	-0.264512	-0.265081
C	-2.838242	3.191376	0.222603
C	0.116057	-0.664028	0.227164
C	3.476568	-0.418994	-1.268035
C	2.898927	0.284751	0.957869
C	4.789160	-0.038614	-1.057130
C	4.219633	0.661297	1.152714
C	5.172364	0.504934	0.159252
H	-1.984513	-1.583936	1.270014
H	-3.883752	-2.586425	0.042430
H	-2.374690	-3.378558	-0.413874
H	-3.128683	-2.208884	-1.507026
H	-3.225876	2.529150	-1.796243
H	-4.409341	1.986008	-0.624828
H	-1.835736	0.754794	-1.249912
H	-2.992387	2.845964	1.243399
H	-3.372862	4.133927	0.100613
H	1.098196	-1.107170	-1.474340
H	3.193739	-0.844090	-2.224722
H	2.182032	0.416500	1.751398
H	5.513639	-0.170800	-1.849667
H	4.502239	1.084410	2.107617
H	6.198304	0.801244	0.329238
H	-1.774704	3.389009	0.087137

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	1.348833
O1	C6	1.428637
O2	C7	1.212154
O3	C12	1.200330
N4	H24	1.004051
N4	C9	1.447841
N4	C7	1.347401
N5	H27	1.006892
N5	C12	1.360368
N5	C10	1.399165
C6	C7	1.528282
C6	H18	1.091644
C6	C8	1.517576
C8	H20	1.089366
C8	H21	1.090136
C8	H19	1.088005
C9	H23	1.089520
C9	H22	1.091020
C9	C11	1.520999
C10	C13	1.395279
C10	C14	1.393440
C11	H33	1.090194
C11	H25	1.088621
C11	H26	1.090460
C13	H28	1.084412
C13	C15	1.382775
C14	C16	1.387089
C14	H29	1.077490
C15	H30	1.081877
C15	C17	1.386317
C16	H31	1.082003
C16	C17	1.385320
C17	H32	1.081318

Total SCF energy

	Value	Units
Total Energy	-802.22484350	Eh
Nuclear Repulsion	1191.71432375	Eh
Electronic Energy	-1993.93916725	Eh
One Electron Energy	-3456.57914444	Eh
Two Electron Energy	1462.63997719	Eh
Potential Energy	-1601.04566631	Eh
Kinetic Energy	798.82082281	Eh
Virial Ratio	2.00426131
Dispersion correction	-0.012734141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.22369	7.13823	0.91455
y	5.28054	-5.41119	-0.13065
z	-3.93328	2.20728	-1.72600
μ [Debye]			4.97606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.2248435	Eh
Final Single Point Energy	-802.23757764
Nuclear Repulsion	1191.71432375	Eh
Dispersion correction	-0.012734141	Eh

Report data

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