diclocymet_CONF63_water

Title:	diclocymet_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400057
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_CONF63_water
Cl	1.016808	1.898526	0.975977
Cl	4.577582	-0.227990	-2.377730
O	-1.708684	-1.925285	-0.177711
N	-1.065290	-0.430422	1.386082
N	-5.240138	-1.589041	0.573690
C	-3.199037	0.681642	-1.135694
C	-3.159480	-0.054004	0.242677
C	-1.907313	1.479231	-1.295362
C	-3.362198	-0.282264	-2.307725
C	-4.385419	1.644073	-1.105505
C	-1.901745	-0.895550	0.455262
C	0.195994	-1.080470	1.689734
C	1.264502	-0.803142	0.650729
C	-4.313711	-0.922134	0.418698
C	0.648194	-0.743390	3.103714
C	1.705940	0.465631	0.282182
C	1.884764	-1.886943	0.035966
C	2.717148	0.654152	-0.647545
C	2.902611	-1.735295	-0.890546
C	3.309320	-0.455700	-1.224526
H	-3.226670	0.712288	1.021669
H	-1.031222	0.835278	-1.393856
H	-1.962013	2.086821	-2.199826
H	-1.741910	2.152617	-0.453009
H	-4.261569	-0.893865	-2.214590
H	-3.456894	0.290724	-3.231315
H	-2.508788	-0.948042	-2.424586
H	-4.437926	2.200913	-2.042080
H	-4.293178	2.366265	-0.292077
H	-5.335976	1.120565	-0.984363
H	0.012348	-2.155705	1.663812
H	-1.283305	0.439775	1.847764
H	1.573170	-1.273449	3.325627
H	-0.102456	-1.066734	3.824766
H	0.826258	0.320720	3.249962
H	1.562968	-2.887403	0.296730
H	3.038427	1.652447	-0.910448
H	3.363470	-2.602394	-1.342564

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	1.734774
Cl2	C20	1.729225
O3	C11	1.224043
N4	C12	1.451070
N4	H32	1.008922
N4	C11	1.335076
N5	C14	1.151978
C6	C10	1.527968
C6	C8	1.526497
C6	C9	1.526235
C6	C7	1.562897
C7	C11	1.528165
C7	C14	1.454951
C7	H21	1.094781
C8	H23	1.090969
C8	H24	1.091039
C8	H22	1.091747
C9	H27	1.088681
C9	H26	1.091009
C9	H25	1.091603
C10	H29	1.091666
C10	H30	1.091922
C10	H28	1.090871
C12	C15	1.522316
C12	C13	1.515966
C12	H31	1.091113
C13	C17	1.391863
C13	C16	1.393011
C15	H35	1.088772
C15	H33	1.088939
C15	H34	1.089928
C16	C18	1.386533
C17	C19	1.384714
C17	H36	1.082807
C18	C20	1.383960
C18	H37	1.081171
C19	H38	1.081005
C19	C20	1.383589

Solvation input


CPCM Dielectric	-0.04249932Eh
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	-1687.68857496	Eh
Nuclear Repulsion	1838.34443831	Eh
Electronic Energy	-3526.03301327	Eh
One Electron Energy	-5965.45790830	Eh
Two Electron Energy	2439.42489503	Eh
Potential Energy	-3370.56728314	Eh
Kinetic Energy	1682.87870818	Eh
Virial Ratio	2.00285812
Dispersion correction	-0.022358130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.93942	29.52735	1.58793
y	1.95636	0.22128	2.17764
z	1.95671	-0.63886	1.31786
μ [Debye]			7.62555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68857496	Eh
Final Single Point Energy	-1687.71093309
CPCM Dielectric	-0.04249932	Eh
Nuclear Repulsion	1838.34443831	Eh
Dispersion correction	-0.022358130	Eh

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