cumyluron_CONF36_water

Title:	cumyluron_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379593
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF36_water
Cl	-2.288875	-0.929731	2.718861
O	1.219172	-1.552656	-0.935594
N	2.083675	-0.606613	0.942347
N	0.334157	-2.096583	1.081612
C	2.868988	0.418286	0.249662
C	1.959781	1.247496	-0.658102
C	4.043495	-0.220060	-0.489087
C	3.432275	1.340422	1.333961
C	0.732335	1.698960	-0.168346
C	2.313858	1.594240	-1.956760
C	1.209821	-1.409761	0.285308
C	-0.916479	-2.552048	0.504011
C	-0.115108	2.462816	-0.954872
C	1.466072	2.360941	-2.749251
C	0.246975	2.795982	-2.254619
C	-1.822107	-1.418190	0.089631
C	-2.469725	-0.606973	1.018751
C	-2.009073	-1.114909	-1.256784
C	-3.271625	0.457761	0.640373
C	-2.806101	-0.053467	-1.659046
C	-3.435894	0.735697	-0.708422
H	4.712619	0.539619	-0.892990
H	3.729534	-0.861553	-1.310440
H	2.637592	1.800180	1.923810
H	4.016809	2.139074	0.879197
H	4.085924	0.789366	2.012653
H	1.889249	-0.418305	1.915016
H	0.421438	1.444031	0.838468
H	3.253139	1.261224	-2.377146
H	0.266288	-1.791115	2.041604
H	-1.406559	-3.187697	1.240367
H	-0.712472	-3.186342	-0.356233
H	-1.062576	2.796974	-0.551939
H	1.761818	2.608883	-3.760656
H	-0.415446	3.388556	-2.872109
H	-1.520222	-1.730075	-2.001396
H	-3.764953	1.063008	1.388822
H	-2.929024	0.159856	-2.712257
H	-4.058921	1.567501	-1.008680
H	4.622726	-0.823754	0.209386

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.739900
O2	C11	1.229271
N3	C5	1.465246
N3	H27	1.009627
N3	C11	1.356602
N4	H30	1.009704
N4	C12	1.450918
N4	C11	1.368434
C5	C7	1.527319
C5	C6	1.529144
C5	C8	1.530794
C6	C9	1.396533
C6	C10	1.390005
C7	H40	1.089871
C7	H22	1.089943
C7	H23	1.088442
C8	H26	1.091578
C8	H25	1.089190
C8	H24	1.091247
C9	H28	1.084122
C9	C13	1.385734
C10	H29	1.081607
C10	C14	1.390904
C12	H32	1.088103
C12	C16	1.509141
C12	H31	1.089242
C13	H33	1.082457
C13	C15	1.389765
C14	H34	1.082535
C14	C15	1.385684
C15	H35	1.082238
C16	C17	1.393107
C16	C18	1.392756
C17	C19	1.385594
C18	C20	1.386985
C18	H36	1.082521
C19	H37	1.081606
C19	C21	1.386896
C20	H38	1.081605
C20	C21	1.386761
C21	H39	1.081765

Solvation input


CPCM Dielectric	-0.04241907Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1304.31619105	Eh
Nuclear Repulsion	1858.05968420	Eh
Electronic Energy	-3162.37587525	Eh
One Electron Energy	-5475.24836096	Eh
Two Electron Energy	2312.87248571	Eh
Potential Energy	-2604.15524722	Eh
Kinetic Energy	1299.83905617	Eh
Virial Ratio	2.00344438
Dispersion correction	-0.023782395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.39676	-17.68285	-0.28609
y	8.03580	-7.08289	0.95291
z	-8.68223	10.16159	1.47936
μ [Debye]			4.53153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31619105	Eh
Final Single Point Energy	-1304.33997344
CPCM Dielectric	-0.04241907	Eh
Nuclear Repulsion	1858.0596842	Eh
Dispersion correction	-0.023782395	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License