diclocymet_CONF22_water

Title:	diclocymet_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400064
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF22_water
Cl	0.973893	-0.809307	-2.026023
Cl	5.383827	1.368084	0.065400
O	-2.187199	-2.002963	-0.762529
N	-0.954750	-0.522109	0.417552
N	-1.671737	2.473580	-1.170045
C	-4.136642	0.454044	0.300510
C	-2.966920	0.255512	-0.718336
C	-4.931824	-0.846093	0.400221
C	-3.620933	0.850268	1.680757
C	-5.050856	1.552951	-0.241800
C	-1.990528	-0.867275	-0.351831
C	0.092532	-1.442460	0.831951
C	1.426890	-0.748571	0.653165
C	-2.251150	1.499272	-0.964547
C	-0.171673	-1.962651	2.235991
C	1.899202	-0.412888	-0.616521
C	2.229810	-0.399167	1.733323
C	3.106544	0.236251	-0.812872
C	3.444187	0.249840	1.572374
C	3.871743	0.561533	0.294811
H	-3.414785	-0.033718	-1.674019
H	-5.280488	-1.181439	-0.578024
H	-4.357617	-1.654029	0.853929
H	-5.810073	-0.683800	1.026649
H	-4.465710	1.058374	2.338841
H	-3.036877	0.056020	2.147836
H	-3.005143	1.751900	1.649061
H	-5.925393	1.656799	0.401753
H	-5.403714	1.319245	-1.248086
H	-4.555023	2.524646	-0.274443
H	0.061273	-2.293202	0.148846
H	-0.897148	0.416424	0.788014
H	0.605096	-2.659186	2.550715
H	-1.122411	-2.494557	2.247600
H	-0.230845	-1.156030	2.967136
H	1.909567	-0.635458	2.738475
H	3.442938	0.480156	-1.811109
H	4.041177	0.505394	2.436592

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	C16	1.732063
Cl2	C20	1.729032
O3	C11	1.223577
N4	C12	1.454501
N4	H32	1.010645
N4	C11	1.335637
N5	C14	1.152052
C6	C10	1.528883
C6	C9	1.525789
C6	C8	1.527289
C6	C7	1.563877
C7	C11	1.532422
C7	H21	1.094334
C7	C14	1.455983
C8	H23	1.090103
C8	H24	1.090904
C8	H22	1.091323
C9	H27	1.092310
C9	H25	1.090885
C9	H26	1.090924
C10	H28	1.090761
C10	H30	1.091379
C10	H29	1.091668
C12	C15	1.520438
C12	H31	1.091500
C12	C13	1.514582
C13	C16	1.395659
C13	C17	1.390505
C15	H34	1.089478
C15	H33	1.089762
C15	H35	1.090281
C16	C18	1.384778
C17	C19	1.386299
C17	H36	1.081073
C18	C20	1.385027
C18	H37	1.081262
C19	H38	1.081008
C19	C20	1.382796

Solvation input


CPCM Dielectric	-0.03794651Eh
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	-1687.68689677	Eh
Nuclear Repulsion	1823.64504368	Eh
Electronic Energy	-3511.33194045	Eh
One Electron Energy	-5936.36430069	Eh
Two Electron Energy	2425.03236025	Eh
Potential Energy	-3370.54960291	Eh
Kinetic Energy	1682.86270614	Eh
Virial Ratio	2.00286666
Dispersion correction	-0.021722848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.03645	43.29733	-0.73912
y	-3.59576	3.37578	-0.21997
z	18.44612	-15.98571	2.46041
μ [Debye]			6.55384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68689677	Eh
Final Single Point Energy	-1687.70861961
CPCM Dielectric	-0.03794651	Eh
Nuclear Repulsion	1823.64504368	Eh
Dispersion correction	-0.021722848	Eh

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