cumyluron_CONF38_water

Title:	cumyluron_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379591
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_CONF38_water
Cl	-2.158497	-2.906629	-1.128280
O	1.029773	-0.183688	1.921241
N	2.113275	-1.005803	0.100324
N	0.313315	-2.127984	0.990181
C	2.893280	0.201009	-0.182910
C	1.966336	1.405513	-0.346132
C	3.593778	-0.043276	-1.522115
C	3.962839	0.406972	0.887816
C	2.263093	2.652535	0.192825
C	0.793647	1.274094	-1.092321
C	1.141569	-1.039226	1.045795
C	-1.008722	-2.029197	1.580626
C	1.413783	3.736498	-0.001141
C	-0.055959	2.351541	-1.286409
C	0.249714	3.591847	-0.738841
C	-1.904562	-1.061590	0.847298
C	-2.449422	-1.352664	-0.401460
C	-2.173964	0.197136	1.379990
C	-3.228473	-0.443411	-1.099336
C	-2.947060	1.124542	0.697725
C	-3.472336	0.804382	-0.545110
H	4.181296	0.829455	-1.803615
H	2.875630	-0.235767	-2.320991
H	3.542803	0.646257	1.863278
H	4.646243	1.209023	0.609651
H	4.554627	-0.502878	0.986872
H	2.018163	-1.647808	-0.672748
H	3.159483	2.797758	0.780545
H	0.528941	0.315654	-1.524384
H	0.358227	-2.683573	0.147871
H	-0.920914	-1.725743	2.621766
H	-1.441658	-3.028272	1.590556
H	1.665193	4.694582	0.435670
H	-0.960422	2.221325	-1.866766
H	-0.414060	4.433795	-0.885823
H	-1.767685	0.448521	2.351271
H	-3.641349	-0.704601	-2.064409
H	-3.133342	2.096927	1.133484
H	-4.075421	1.519619	-1.088151
H	4.269860	-0.897928	-1.457252

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	1.740032
O2	C11	1.229166
N3	C5	1.464590
N3	C11	1.356188
N3	H27	1.009384
N4	C12	1.451264
N4	H30	1.010041
N4	C11	1.369121
C5	C8	1.527361
C5	C7	1.530961
C5	C6	1.528626
C6	C9	1.390541
C6	C10	1.396162
C7	H40	1.091661
C7	H23	1.091326
C7	H22	1.089073
C8	H24	1.088675
C8	H25	1.089818
C8	H26	1.089886
C9	H28	1.081674
C9	C13	1.390657
C10	H29	1.084138
C10	C14	1.385782
C12	C16	1.508828
C12	H31	1.088011
C12	H32	1.088891
C13	H33	1.082560
C13	C15	1.385706
C14	C15	1.389829
C14	H34	1.082508
C15	H35	1.082163
C16	C18	1.393101
C16	C17	1.393195
C17	C19	1.385890
C18	C20	1.386811
C18	H36	1.082425
C19	H37	1.081690
C19	C21	1.386947
C20	H38	1.081721
C20	C21	1.386743
C21	H39	1.081744

Solvation input


CPCM Dielectric	-0.04212321Eh
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	-1304.31596027	Eh
Nuclear Repulsion	1850.53185956	Eh
Electronic Energy	-3154.84781983	Eh
One Electron Energy	-5460.08844585	Eh
Two Electron Energy	2305.24062602	Eh
Potential Energy	-2604.15067738	Eh
Kinetic Energy	1299.83471711	Eh
Virial Ratio	2.00344755
Dispersion correction	-0.023545383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.30902	-17.36677	-0.05774
y	12.98456	-13.52169	-0.53713
z	0.57593	-2.31293	-1.73699
μ [Debye]			4.62369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31596027	Eh
Final Single Point Energy	-1304.33950566
CPCM Dielectric	-0.04212321	Eh
Nuclear Repulsion	1850.53185956	Eh
Dispersion correction	-0.023545383	Eh

Report data

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