cumyluron_CONF52_octanol

Title:	cumyluron_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379605
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_CONF52_octanol
Cl	-1.518832	-0.734897	2.648562
O	1.711243	-3.068949	0.133332
N	2.652268	-1.017376	-0.009339
N	0.344733	-1.279920	-0.000286
C	2.705075	0.412955	0.306880
C	1.838058	1.199712	-0.675520
C	4.161042	0.845974	0.107546
C	2.324840	0.649262	1.769963
C	1.924555	0.920000	-2.040870
C	0.953101	2.190936	-0.260978
C	1.569190	-1.848876	0.056247
C	-0.861796	-2.078116	-0.038598
C	1.146341	1.604825	-2.959511
C	0.169193	2.878041	-1.181746
C	0.259288	2.586107	-2.532691
C	-2.052793	-1.163974	0.022332
C	-2.410791	-0.479641	1.182708
C	-2.812875	-0.930560	-1.119793
C	-3.476259	0.405906	1.210484
C	-3.885762	-0.051913	-1.111037
C	-4.213880	0.620537	0.055951
H	4.501022	0.659742	-0.911844
H	4.821599	0.307814	0.791488
H	2.962860	0.037258	2.408776
H	1.288915	0.383976	1.982096
H	2.474422	1.688654	2.063291
H	3.520439	-1.512472	0.134923
H	2.595899	0.144624	-2.389087
H	0.850034	2.433017	0.788200
H	0.252668	-0.308204	-0.248984
H	-0.872961	-2.780383	0.797276
H	-0.918998	-2.673485	-0.954055
H	1.226025	1.366228	-4.012595
H	-0.518844	3.638014	-0.833650
H	-0.356956	3.114568	-3.248822
H	-2.549539	-1.448313	-2.034157
H	-3.730411	0.923612	2.125753
H	-4.458666	0.109829	-2.014454
H	-5.045554	1.312534	0.076369
H	4.268864	1.911116	0.310276

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	1.734784
O2	C11	1.230731
N3	H27	1.009778
N3	C11	1.367023
N3	C5	1.465821
N4	H30	1.007253
N4	C12	1.447169
N4	C11	1.351370
C5	C8	1.530043
C5	C6	1.528337
C5	C7	1.532018
C6	C10	1.391948
C6	C9	1.396389
C7	H40	1.089611
C7	H22	1.090608
C7	H23	1.092579
C8	H26	1.090299
C8	H24	1.090734
C8	H25	1.090192
C9	C13	1.385101
C9	H28	1.083128
C10	H29	1.081666
C10	C14	1.390841
C12	H32	1.093525
C12	H31	1.091782
C12	C16	1.502612
C13	H33	1.082711
C13	C15	1.389947
C14	H34	1.082647
C14	C15	1.385061
C15	H35	1.082530
C16	C17	1.393896
C16	C18	1.391638
C17	C19	1.385708
C18	C20	1.386789
C18	H36	1.083271
C19	H37	1.081818
C19	C21	1.386758
C20	H38	1.081916
C20	C21	1.386258
C21	H39	1.082108

Solvation input


CPCM Dielectric	-0.03053964Eh
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	-1304.32240882	Eh
Nuclear Repulsion	1837.37646711	Eh
Electronic Energy	-3141.69887593	Eh
One Electron Energy	-5432.42155268	Eh
Two Electron Energy	2290.72267676	Eh
Potential Energy	-2604.14602662	Eh
Kinetic Energy	1299.82361780	Eh
Virial Ratio	2.00346108
Dispersion correction	-0.022544369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08567	-12.68605	-0.60038
y	9.91892	-7.42476	2.49416
z	-8.62640	7.90397	-0.72243
μ [Debye]			6.77435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32240882	Eh
Final Single Point Energy	-1304.34495319
CPCM Dielectric	-0.03053964	Eh
Nuclear Repulsion	1837.37646711	Eh
Dispersion correction	-0.022544369	Eh

Report data

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