cumyluron_CONF42_water

Title:	cumyluron_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379588
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_CONF42_water
Cl	-2.141671	-0.756848	2.928593
O	1.091825	-1.608202	-0.935743
N	2.072500	-0.592034	0.844279
N	0.325657	-2.056420	1.154134
C	2.875251	0.353976	0.067662
C	1.976528	1.164334	-0.866793
C	4.001894	-0.376593	-0.660326
C	3.503812	1.318700	1.076591
C	2.337696	1.461873	-2.176044
C	0.761362	1.661098	-0.391085
C	1.157324	-1.413198	0.276344
C	-0.975498	-2.492554	0.681699
C	1.507404	2.223057	-2.992034
C	-0.069556	2.418027	-1.201766
C	0.298821	2.701315	-2.511566
C	-1.873218	-1.343990	0.291975
C	-2.423309	-0.478104	1.234589
C	-2.142799	-1.077510	-1.048035
C	-3.204069	0.608694	0.874870
C	-2.925149	0.001661	-1.431521
C	-3.451545	0.849389	-0.468354
H	4.692773	0.327718	-1.123503
H	3.638268	-1.049099	-1.435479
H	4.150457	0.783905	1.774890
H	2.743577	1.849365	1.652162
H	4.110101	2.059893	0.557581
H	1.951420	-0.366475	1.820743
H	3.269869	1.096888	-2.585713
H	0.447085	1.448567	0.624419
H	0.332130	-1.714459	2.104126
H	-1.429709	-3.087469	1.472941
H	-0.852018	-3.161332	-0.167699
H	1.808568	2.432397	-4.010567
H	-1.008467	2.786711	-0.809010
H	-0.350849	3.287641	-3.148253
H	-1.732224	-1.736584	-1.802361
H	-3.617828	1.259029	1.633707
H	-3.115411	0.184090	-2.480584
H	-4.059373	1.697269	-0.754450
H	4.573217	-0.964550	0.057864

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	1.739732
O2	C11	1.229419
N3	C5	1.463721
N3	H27	1.009465
N3	C11	1.354403
N4	H30	1.009685
N4	C12	1.451348
N4	C11	1.369642
C5	C7	1.527423
C5	C6	1.528918
C5	C8	1.530921
C6	C10	1.396317
C6	C9	1.390363
C7	H40	1.089908
C7	H22	1.089909
C7	H23	1.088738
C8	H24	1.091685
C8	H26	1.089185
C8	H25	1.091258
C9	H28	1.081660
C9	C13	1.390908
C10	H29	1.084061
C10	C14	1.385846
C12	H32	1.088112
C12	C16	1.508968
C12	H31	1.089172
C13	H33	1.082558
C13	C15	1.385732
C14	H34	1.082469
C14	C15	1.389795
C15	H35	1.082229
C16	C18	1.392592
C16	C17	1.393155
C17	C19	1.385682
C18	C20	1.386991
C18	H36	1.082570
C19	C21	1.386877
C19	H37	1.081650
C20	H38	1.081671
C20	C21	1.386876
C21	H39	1.081761

Solvation input


CPCM Dielectric	-0.04256802Eh
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	-1304.31620931	Eh
Nuclear Repulsion	1853.77531797	Eh
Electronic Energy	-3158.09152728	Eh
One Electron Energy	-5466.64232424	Eh
Two Electron Energy	2308.55079696	Eh
Potential Energy	-2604.15437311	Eh
Kinetic Energy	1299.83816379	Eh
Virial Ratio	2.00344508
Dispersion correction	-0.023616712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.10801	-17.24148	-0.13346
y	7.20235	-6.17283	1.02951
z	-10.09717	11.57724	1.48007
μ [Debye]			4.59518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31620931	Eh
Final Single Point Energy	-1304.33982603
CPCM Dielectric	-0.04256802	Eh
Nuclear Repulsion	1853.77531797	Eh
Dispersion correction	-0.023616712	Eh

Report data

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