cumyluron_CONF6_water

Title:	cumyluron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379582
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_CONF6_water
Cl	-1.729523	0.823120	2.180043
O	1.056018	-3.038430	-0.543739
N	2.497592	-1.330839	-0.262700
N	0.597321	-1.513878	1.070012
C	2.812147	0.083346	-0.025660
C	1.638733	0.976314	-0.432036
C	3.991677	0.410155	-0.947099
C	3.274947	0.304366	1.416193
C	1.272626	2.099502	0.300871
C	0.933486	0.694548	-1.604842
C	1.350240	-1.995359	0.046882
C	-0.773552	-1.946570	1.250322
C	0.232855	2.920758	-0.122701
C	-0.102040	1.510607	-2.028894
C	-0.457699	2.631564	-1.287420
C	-1.742377	-1.200637	0.369501
C	-2.229889	0.061732	0.699454
C	-2.156457	-1.748604	-0.842556
C	-3.109889	0.748895	-0.121964
C	-3.025364	-1.071855	-1.684980
C	-3.506874	0.176811	-1.320524
H	3.737532	0.240306	-1.994606
H	4.858612	-0.204772	-0.698923
H	4.066139	-0.405738	1.653574
H	2.486602	0.184273	2.159762
H	3.685619	1.305317	1.543612
H	2.955555	-1.733056	-1.066599
H	1.789493	2.350563	1.217325
H	1.191698	-0.174026	-2.198922
H	0.800459	-0.592503	1.422240
H	-1.032164	-1.820478	2.300532
H	-0.840207	-3.012469	1.047026
H	-0.037511	3.785617	0.469119
H	-0.637492	1.267965	-2.937755
H	-1.272120	3.265259	-1.613292
H	-1.792938	-2.729095	-1.122276
H	-3.475970	1.724875	0.165478
H	-3.329733	-1.522030	-2.620210
H	-4.190023	0.712127	-1.966183
H	4.276080	1.455236	-0.834862

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	1.738454
O2	C11	1.234260
N3	C5	1.468010
N3	C11	1.361560
N3	H27	1.008842
N4	H30	1.007106
N4	C11	1.358494
N4	C12	1.448802
C5	C6	1.529521
C5	C8	1.530351
C5	C7	1.532039
C6	C9	1.390230
C6	C10	1.397226
C7	H40	1.088888
C7	H22	1.091196
C7	H23	1.091468
C8	H25	1.090323
C8	H26	1.089399
C8	H24	1.089304
C9	H28	1.081698
C9	C13	1.391042
C10	H29	1.083524
C10	C14	1.384950
C12	C16	1.506945
C12	H32	1.087158
C12	H31	1.088908
C13	H33	1.082280
C13	C15	1.384582
C14	C15	1.390260
C14	H34	1.082410
C15	H35	1.082148
C16	C17	1.392879
C16	C18	1.393130
C17	C19	1.386117
C18	C20	1.386603
C18	H36	1.082475
C19	H37	1.081284
C19	C21	1.386154
C20	C21	1.387028
C20	H38	1.081644
C21	H39	1.081726

Solvation input


CPCM Dielectric	-0.03575042Eh
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	-1304.31389376	Eh
Nuclear Repulsion	1903.38834873	Eh
Electronic Energy	-3207.70224249	Eh
One Electron Energy	-5565.00123374	Eh
Two Electron Energy	2357.29899125	Eh
Potential Energy	-2604.14763488	Eh
Kinetic Energy	1299.83374112	Eh
Virial Ratio	2.00344671
Dispersion correction	-0.026442111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.15201	-14.91020	0.24180
y	2.63654	-0.63005	2.00649
z	-7.61929	7.59861	-0.02069
μ [Debye]			5.13726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31389376	Eh
Final Single Point Energy	-1304.34033587
CPCM Dielectric	-0.03575042	Eh
Nuclear Repulsion	1903.38834873	Eh
Dispersion correction	-0.026442111	Eh

Report data

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