diclocymet_CONF95_water

Title:	diclocymet_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400047
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_CONF95_water
Cl	0.740628	-1.098098	-1.930495
Cl	5.193081	1.456377	-0.441425
O	-2.413330	-1.755238	-0.098658
N	-0.871424	-0.603776	1.096750
N	-5.381645	-0.472505	1.206778
C	-3.023305	1.416344	-0.544127
C	-2.998576	0.443633	0.679301
C	-3.886418	2.618525	-0.159586
C	-1.601639	1.896352	-0.825748
C	-3.596059	0.745167	-1.789215
C	-2.062121	-0.754741	0.513505
C	0.201026	-1.587212	1.057849
C	1.477835	-0.868465	0.677520
C	-4.328470	-0.073297	0.966449
C	0.276986	-2.352705	2.370126
C	1.788540	-0.579097	-0.650760
C	2.365591	-0.409200	1.645418
C	2.925653	0.126371	-1.010361
C	3.507534	0.305067	1.321487
C	3.776051	0.566102	-0.010314
H	-2.696851	1.030417	1.552983
H	-3.492011	3.122618	0.724787
H	-3.900987	3.341247	-0.976540
H	-4.921193	2.337709	0.045646
H	-1.127876	2.312993	0.065228
H	-0.964250	1.099113	-1.208554
H	-1.625965	2.679942	-1.584328
H	-4.606227	0.365141	-1.625457
H	-2.975311	-0.079892	-2.138391
H	-3.652774	1.473575	-2.599367
H	-0.043688	-2.301858	0.273532
H	-0.685812	0.250015	1.604564
H	0.402810	-1.694276	3.229249
H	1.101684	-3.064870	2.356584
H	-0.647766	-2.910494	2.513989
H	2.166944	-0.605549	2.690302
H	3.141598	0.328846	-2.050345
H	4.172055	0.651161	2.100811

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	1.733552
Cl2	C20	1.728126
O3	C11	1.224371
N4	C12	1.455613
N4	H32	1.010587
N4	C11	1.334438
N5	C14	1.151652
C6	C8	1.529077
C6	C9	1.526713
C6	C10	1.526031
C6	C7	1.563187
C7	C11	1.529881
C7	H21	1.094840
C7	C14	1.455434
C8	H22	1.091688
C8	H24	1.091667
C8	H23	1.090850
C9	H26	1.090135
C9	H27	1.090894
C9	H25	1.091732
C10	H29	1.089942
C10	H28	1.091639
C10	H30	1.090936
C12	H31	1.088925
C12	C13	1.513766
C12	C15	1.521125
C13	C16	1.394489
C13	C17	1.391352
C15	H34	1.089720
C15	H33	1.089703
C15	H35	1.089491
C16	C18	1.385649
C17	C19	1.385331
C17	H36	1.081571
C18	C20	1.384426
C18	H37	1.081293
C19	H38	1.081071
C19	C20	1.383450

Solvation input


CPCM Dielectric	-0.04814907Eh
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	-1687.68862355	Eh
Nuclear Repulsion	1824.19697639	Eh
Electronic Energy	-3511.88559994	Eh
One Electron Energy	-5936.85857870	Eh
Two Electron Energy	2424.97297876	Eh
Potential Energy	-3370.55775035	Eh
Kinetic Energy	1682.86912680	Eh
Virial Ratio	2.00286386
Dispersion correction	-0.021986457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.19816	30.06996	2.87180
y	7.49497	-5.37032	2.12466
z	7.74591	-6.20388	1.54203
μ [Debye]			9.88993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68862355	Eh
Final Single Point Energy	-1687.71061001
CPCM Dielectric	-0.04814907	Eh
Nuclear Repulsion	1824.19697639	Eh
Dispersion correction	-0.021986457	Eh

Report data

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