cumyluron_CONF47_octanol

Title:	cumyluron_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379609
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_CONF47_octanol
Cl	-0.970118	-3.042118	-0.316070
O	1.165942	-1.748679	2.334911
N	2.300745	-0.481963	0.857949
N	-0.001038	-0.277523	1.065372
C	2.476343	0.236852	-0.403269
C	1.930981	1.660234	-0.287550
C	1.869001	-0.550675	-1.567727
C	3.989348	0.336758	-0.623953
C	1.241174	2.278174	-1.326965
C	2.163364	2.393116	0.877378
C	1.143323	-0.887721	1.456788
C	-1.300520	-0.638275	1.576494
C	0.795109	3.589995	-1.206961
C	1.722043	3.700989	0.998062
C	1.033186	4.306941	-0.045591
C	-2.300178	-0.808625	0.464118
C	-2.229766	-1.857490	-0.451394
C	-3.336104	0.107638	0.308757
C	-3.152988	-1.999014	-1.475073
C	-4.268923	-0.014833	-0.711155
C	-4.175770	-1.070878	-1.604246
H	0.781842	-0.610634	-1.518887
H	2.259043	-1.568740	-1.554889
H	4.204534	0.882647	-1.541644
H	4.433811	-0.657232	-0.713766
H	4.479515	0.857082	0.200392
H	3.097789	-1.021134	1.161320
H	1.036876	1.744929	-2.245831
H	2.690022	1.934018	1.705004
H	0.033185	0.503676	0.430235
H	-1.669587	0.124922	2.267110
H	-1.204755	-1.558223	2.151768
H	0.257413	4.046861	-2.028233
H	1.912568	4.248733	1.912551
H	0.683205	5.327005	0.049779
H	-3.408203	0.933510	1.006636
H	-3.077570	-2.828991	-2.165042
H	-5.063534	0.713169	-0.807327
H	-4.896628	-1.180796	-2.403775
H	2.135617	-0.112269	-2.529194

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	1.734465
O2	C11	1.229984
N3	C5	1.462259
N3	H27	1.008969
N3	C11	1.364871
N4	H30	1.007394
N4	C12	1.442235
N4	C11	1.354662
C5	C8	1.532275
C5	C7	1.531348
C5	C6	1.528668
C6	C9	1.392145
C6	C10	1.395770
C7	H23	1.090300
C7	H40	1.089818
C7	H22	1.089906
C8	H26	1.091121
C8	H24	1.089246
C8	H25	1.092534
C9	H28	1.081851
C9	C13	1.390773
C10	H29	1.083099
C10	C14	1.385590
C12	H32	1.089227
C12	C16	1.505229
C12	H31	1.093449
C13	C15	1.385450
C13	H33	1.082742
C14	C15	1.389573
C14	H34	1.082873
C15	H35	1.082642
C16	C17	1.394001
C16	C18	1.391696
C17	C19	1.385744
C18	H36	1.083650
C18	C20	1.387577
C19	H37	1.081946
C19	C21	1.387157
C20	H38	1.081962
C20	C21	1.386189
C21	H39	1.082111

Solvation input


CPCM Dielectric	-0.03155731Eh
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	-1304.32297158	Eh
Nuclear Repulsion	1816.51872720	Eh
Electronic Energy	-3120.84169878	Eh
One Electron Energy	-5390.92550430	Eh
Two Electron Energy	2270.08380552	Eh
Potential Energy	-2604.14004444	Eh
Kinetic Energy	1299.81707286	Eh
Virial Ratio	2.00346656
Dispersion correction	-0.021734783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.67669	-10.15820	-0.48151
y	15.38029	-13.35342	2.02687
z	-5.64146	3.76059	-1.88086
μ [Debye]			7.13413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32297158	Eh
Final Single Point Energy	-1304.34470636
CPCM Dielectric	-0.03155731	Eh
Nuclear Repulsion	1816.5187272	Eh
Dispersion correction	-0.021734783	Eh

Report data

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