cumyluron_CONF8_octanol

Title:	cumyluron_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379596
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_CONF8_octanol
Cl	-1.543386	-0.341198	2.297820
O	1.298270	-2.312326	1.987927
N	2.451149	-0.691470	0.932965
N	0.561765	-1.619916	-0.043495
C	2.861415	0.172549	-0.173356
C	1.694092	1.060868	-0.605083
C	3.447881	-0.660692	-1.316931
C	3.968406	1.077221	0.376888
C	1.359071	1.256103	-1.941752
C	0.927931	1.702999	0.368769
C	1.422255	-1.583800	1.005228
C	-0.738588	-2.247812	0.008571
C	0.277192	2.055850	-2.296606
C	-0.146194	2.502977	0.017609
C	-0.481631	2.678741	-1.319869
C	-1.826639	-1.235884	-0.246685
C	-2.244674	-0.317111	0.713569
C	-2.412072	-1.152614	-1.507120
C	-3.217037	0.633050	0.444279
C	-3.377866	-0.201071	-1.800623
C	-3.782285	0.691734	-0.820409
H	4.254156	-1.283159	-0.927368
H	3.871726	-0.031234	-2.099676
H	4.320283	1.757498	-0.397618
H	4.821286	0.483160	0.713215
H	3.616804	1.675195	1.218518
H	3.136198	-0.820877	1.662444
H	1.925209	0.774596	-2.727944
H	1.159841	1.559933	1.416529
H	0.693524	-0.986570	-0.814087
H	-0.861929	-2.730342	0.976366
H	-0.807391	-3.034378	-0.746436
H	0.028437	2.182206	-3.342787
H	-0.732933	2.981267	0.791640
H	-1.330174	3.292068	-1.594498
H	-2.097221	-1.852484	-2.272019
H	-3.526623	1.326977	1.214421
H	-3.812350	-0.158410	-2.790646
H	-4.537027	1.437508	-1.032902
H	2.716314	-1.323307	-1.781342

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	1.732696
O2	C11	1.229561
N3	C5	1.462461
N3	H27	1.009048
N3	C11	1.363854
N4	H30	1.006131
N4	C11	1.357044
N4	C12	1.444951
C5	C6	1.529098
C5	C8	1.531871
C5	C7	1.531665
C6	C10	1.395608
C6	C9	1.391776
C7	H23	1.090207
C7	H40	1.090838
C7	H22	1.090552
C8	H25	1.092442
C8	H26	1.090659
C8	H24	1.089245
C9	H28	1.081878
C9	C13	1.391395
C10	H29	1.082613
C10	C14	1.384566
C12	C16	1.507650
C12	H31	1.088428
C12	H32	1.092454
C13	H33	1.082746
C13	C15	1.384854
C14	H34	1.082658
C14	C15	1.390057
C15	H35	1.082412
C16	C17	1.393192
C16	C18	1.392251
C17	C19	1.385934
C18	H36	1.083522
C18	C20	1.387204
C19	H37	1.081895
C19	C21	1.386501
C20	H38	1.082008
C20	C21	1.386173
C21	H39	1.082113

Solvation input


CPCM Dielectric	-0.03334213Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1304.32132419	Eh
Nuclear Repulsion	1893.46556875	Eh
Electronic Energy	-3197.78689294	Eh
One Electron Energy	-5545.20951744	Eh
Two Electron Energy	2347.42262450	Eh
Potential Energy	-2604.14849710	Eh
Kinetic Energy	1299.82717291	Eh
Virial Ratio	2.00345750
Dispersion correction	-0.025530389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48182	-14.37991	0.10191
y	5.27655	-3.78566	1.49089
z	-15.02021	12.45595	-2.56426
μ [Debye]			7.54386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32132419	Eh
Final Single Point Energy	-1304.34685458
CPCM Dielectric	-0.03334213	Eh
Nuclear Repulsion	1893.46556875	Eh
Dispersion correction	-0.025530389	Eh

Report data

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