cumyluron_CONF7_octanol

Title:	cumyluron_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379599
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_CONF7_octanol
Cl	-1.873271	1.024898	1.843874
O	0.942795	-3.124983	-0.311030
N	2.295624	-1.342668	-0.492603
N	0.542658	-1.352714	1.042959
C	2.857934	-0.026920	-0.202349
C	1.796318	1.061306	-0.366575
C	3.934057	0.212904	-1.267589
C	3.531033	-0.020899	1.173654
C	1.757860	2.183914	0.455638
C	0.866305	0.970851	-1.403765
C	1.239294	-1.990610	0.063047
C	-0.778654	-1.814920	1.415794
C	0.817162	3.186708	0.249209
C	-0.072693	1.968763	-1.610055
C	-0.102615	3.083374	-0.781400
C	-1.836673	-1.313605	0.465281
C	-2.362079	-0.026242	0.549008
C	-2.268986	-2.113263	-0.590474
C	-3.274928	0.457994	-0.375233
C	-3.178377	-1.646940	-1.527279
C	-3.678814	-0.357796	-1.420919
H	4.398405	1.187966	-1.125279
H	3.511275	0.184591	-2.273016
H	4.098167	0.894659	1.340474
H	4.234472	-0.852195	1.229538
H	2.823877	-0.128170	1.996731
H	2.821244	-1.920549	-1.130636
H	2.459434	2.293783	1.272006
H	0.869097	0.107098	-2.057108
H	0.724580	-0.376608	1.215787
H	-0.978383	-1.487710	2.435251
H	-0.783898	-2.902409	1.433814
H	0.804818	4.048484	0.904557
H	-0.786886	1.872345	-2.418128
H	-0.839130	3.861110	-0.937773
H	-1.880986	-3.120238	-0.675145
H	-3.664962	1.462793	-0.282142
H	-3.492659	-2.288872	-2.339825
H	-4.387029	0.017952	-2.147765
H	4.717860	-0.545548	-1.203478

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	1.737960
O2	C11	1.230710
N3	C5	1.460011
N3	H27	1.008617
N3	C11	1.358090
N4	C12	1.448622
N4	H30	1.007843
N4	C11	1.361044
C5	C8	1.531823
C5	C6	1.529129
C5	C7	1.533066
C6	C9	1.392035
C6	C10	1.396019
C7	H22	1.089320
C7	H23	1.091068
C7	H40	1.092569
C8	H25	1.090414
C8	H26	1.090428
C8	H24	1.089824
C9	H28	1.082005
C9	C13	1.390367
C10	H29	1.083021
C10	C14	1.385677
C12	H31	1.089151
C12	H32	1.087651
C12	C16	1.508044
C13	H33	1.082724
C13	C15	1.385216
C14	C15	1.389216
C14	H34	1.082751
C15	H35	1.082488
C16	C18	1.393186
C16	C17	1.392970
C17	C19	1.386362
C18	H36	1.082456
C18	C20	1.386381
C19	C21	1.386397
C19	H37	1.081856
C20	C21	1.386954
C20	H38	1.082165
C21	H39	1.082155

Solvation input


CPCM Dielectric	-0.02854857Eh
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	-1304.32307066	Eh
Nuclear Repulsion	1878.99748366	Eh
Electronic Energy	-3183.32055432	Eh
One Electron Energy	-5516.19714372	Eh
Two Electron Energy	2332.87658940	Eh
Potential Energy	-2604.14442995	Eh
Kinetic Energy	1299.82135928	Eh
Virial Ratio	2.00346333
Dispersion correction	-0.024906649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.60709	-16.10755	0.49954
y	0.90740	0.78969	1.69709
z	-7.00731	6.82021	-0.18710
μ [Debye]			4.52173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32307066	Eh
Final Single Point Energy	-1304.34797731
CPCM Dielectric	-0.02854857	Eh
Nuclear Repulsion	1878.99748366	Eh
Dispersion correction	-0.024906649	Eh

Report data

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