carbetamide_CONF81_water

Title:	carbetamide_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370111
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_CONF81_water
O	-0.930840	-1.373269	0.178174
O	-3.688050	0.420735	-1.139522
O	-0.045084	0.057109	-1.317169
N	-2.635102	0.682080	0.841901
N	1.202202	-0.872481	0.367050
C	-2.188398	-1.307416	-0.493701
C	-2.883522	0.034104	-0.295411
C	-3.045621	-2.430967	0.054702
C	-3.238008	1.960220	1.171368
C	2.478211	-0.336922	0.155159
C	-2.526038	3.144083	0.542878
C	0.077113	-0.659476	-0.347121
C	3.393744	-0.482101	1.199379
C	2.886026	0.281225	-1.026157
C	4.691900	-0.020851	1.067793
C	4.190389	0.744707	-1.140945
C	5.100923	0.599411	-0.105524
H	-3.199030	-2.335913	1.129528
H	-2.583650	-3.396390	-0.149658
H	-4.019513	-2.419253	-0.432165
H	-4.285800	1.944167	0.871925
H	-3.225669	2.047739	2.256607
H	-1.950186	0.309287	1.481206
H	-3.025660	4.070400	0.828124
H	-1.489740	3.207262	0.875273
H	-2.532964	3.083461	-0.545475
H	1.108069	-1.457714	1.186384
H	3.083160	-0.964566	2.118893
H	2.214101	0.398926	-1.860851
H	5.385038	-0.147254	1.889077
H	4.493840	1.220724	-2.064366
H	6.114954	0.960879	-0.210970
H	-2.047617	-1.446873	-1.567403

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	1.342164
O1	C6	1.427307
O2	C7	1.228524
O3	C12	1.212196
N4	C9	1.451098
N4	H23	1.008363
N4	C7	1.332315
N5	H27	1.011270
N5	C10	1.399972
N5	C12	1.349532
C6	H33	1.091835
C6	C7	1.523874
C6	C8	1.515897
C8	H19	1.089597
C8	H18	1.089872
C8	H20	1.088872
C9	H22	1.088832
C9	H21	1.089859
C9	C11	1.517706
C10	C13	1.396307
C10	C14	1.394248
C11	H25	1.090134
C11	H26	1.090062
C11	H24	1.090436
C13	C15	1.383935
C13	H28	1.083855
C14	C16	1.389012
C14	H29	1.077985
C15	C17	1.388776
C15	H30	1.082093
C16	C17	1.386463
C16	H31	1.082304
C17	H32	1.081682

Solvation input


CPCM Dielectric	-0.04780229Eh
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	-802.24645765	Eh
Nuclear Repulsion	1198.33908570	Eh
Electronic Energy	-2000.58554335	Eh
One Electron Energy	-3470.39037343	Eh
Two Electron Energy	1469.80483008	Eh
Potential Energy	-1601.01196146	Eh
Kinetic Energy	798.76550381	Eh
Virial Ratio	2.00435792
Dispersion correction	-0.012971246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.09250	7.36245	1.26995
y	4.33544	-5.44254	-1.10710
z	5.69242	-2.62629	3.06612
μ [Debye]			8.89249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24645765	Eh
Final Single Point Energy	-802.2594289
CPCM Dielectric	-0.04780229	Eh
Nuclear Repulsion	1198.3390857	Eh
Dispersion correction	-0.012971246	Eh

Report data

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