carbetamide_CONF25_water

Title:	carbetamide_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370123
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_CONF25_water
O	-1.004390	-1.516317	-0.251967
O	-3.644037	0.289339	1.234166
O	-0.195770	-0.118584	1.315089
N	-2.614836	0.660299	-0.750928
N	1.112068	-0.928423	-0.385410
C	-2.288670	-1.470431	0.373211
C	-2.894968	-0.070626	0.331164
C	-3.172350	-2.466513	-0.349370
C	-2.913317	2.073918	-0.871388
C	2.353410	-0.322462	-0.160528
C	-1.709448	2.933658	-0.528435
C	-0.030812	-0.789583	0.318578
C	2.604823	0.630261	0.826366
C	3.391503	-0.709634	-1.011226
C	3.877921	1.173582	0.945269
C	4.653659	-0.157895	-0.880919
C	4.908325	0.790553	0.101088
H	-2.200416	-1.752857	1.424577
H	-3.270478	-2.227504	-1.408174
H	-4.166479	-2.460648	0.095502
H	-2.771407	-3.474956	-0.252562
H	-3.240209	2.269336	-1.892709
H	-3.754259	2.310967	-0.223584
H	-1.961452	0.288096	-1.424347
H	-1.391412	2.774833	0.502400
H	-1.951093	3.989794	-0.649678
H	1.071209	-1.548469	-1.183251
H	1.831735	0.959483	1.500934
H	3.205036	-1.448714	-1.781530
H	4.056854	1.912550	1.715511
H	5.440881	-0.473875	-1.552829
H	5.894083	1.223644	0.204775
H	-0.865972	2.707459	-1.182146

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	1.342206
O1	C6	1.429100
O2	C7	1.227229
O3	C12	1.212636
N4	C9	1.449800
N4	H24	1.009425
N4	C7	1.335533
N5	C10	1.399532
N5	C12	1.349463
N5	H27	1.011275
C6	H18	1.092210
C6	C7	1.526047
C6	C8	1.514989
C8	H20	1.089146
C8	H21	1.089534
C8	H19	1.089872
C9	H22	1.090020
C9	C11	1.518575
C9	H23	1.087670
C10	C14	1.396863
C10	C13	1.394579
C11	H26	1.090191
C11	H25	1.090410
C11	H33	1.090851
C13	C15	1.389285
C13	H28	1.077541
C14	C16	1.383631
C14	H29	1.083687
C15	H30	1.082295
C15	C17	1.386032
C16	H31	1.082139
C16	C17	1.388793
C17	H32	1.081683

Solvation input


CPCM Dielectric	-0.04732205Eh
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	-802.24551930	Eh
Nuclear Repulsion	1212.61007726	Eh
Electronic Energy	-2014.85559656	Eh
One Electron Energy	-3498.85755576	Eh
Two Electron Energy	1484.00195920	Eh
Potential Energy	-1601.01183338	Eh
Kinetic Energy	798.76631408	Eh
Virial Ratio	2.00435572
Dispersion correction	-0.013584020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.08001	5.44914	1.36913
y	4.76649	-5.67246	-0.90597
z	-5.94398	2.86664	-3.07734
μ [Debye]			8.86549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.2455193	Eh
Final Single Point Energy	-802.25910332
CPCM Dielectric	-0.04732205	Eh
Nuclear Repulsion	1212.61007726	Eh
Dispersion correction	-0.013584020	Eh

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