diclocymet_CONF23_octanol

Title:	diclocymet_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400085
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_CONF23_octanol
Cl	1.227704	2.400731	-0.032774
Cl	3.829555	-1.318348	2.786940
O	-1.210507	-1.758799	-1.126977
N	-0.800201	0.391246	-1.677078
N	-3.948762	1.795096	-2.052816
C	-3.037002	0.061211	0.840860
C	-2.966614	-0.206920	-0.701031
C	-2.154649	1.241537	1.235411
C	-4.492995	0.357334	1.200708
C	-2.589209	-1.188294	1.597873
C	-1.568324	-0.595493	-1.197895
C	0.592875	0.214385	-2.080216
C	1.436369	-0.176868	-0.881472
C	-3.516089	0.916769	-1.448075
C	0.749084	-0.686431	-3.296856
C	1.749625	0.751216	0.110826
C	1.908921	-1.472142	-0.697812
C	2.480652	0.419319	1.240035
C	2.646652	-1.838267	0.416104
C	2.919928	-0.885393	1.381554
H	-3.611298	-1.064641	-0.916899
H	-2.387139	2.145729	0.668324
H	-2.302907	1.476613	2.290730
H	-1.095818	1.020372	1.102940
H	-5.155952	-0.452507	0.888876
H	-4.591691	0.466831	2.281810
H	-4.855216	1.282381	0.748437
H	-3.154744	-2.071784	1.296214
H	-2.756864	-1.039562	2.665924
H	-1.528859	-1.402613	1.466949
H	0.913064	1.207382	-2.397957
H	-1.144320	1.338906	-1.649752
H	1.792128	-0.700684	-3.614562
H	0.159832	-0.283267	-4.120180
H	0.430349	-1.712407	-3.129171
H	1.703118	-2.227422	-1.442975
H	2.703771	1.165734	1.989772
H	2.993752	-2.856399	0.526415

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	1.736065
Cl2	C20	1.729156
O3	C11	1.219157
N4	C12	1.460979
N4	H32	1.008575
N4	C11	1.339135
N5	C14	1.150815
C6	C9	1.528756
C6	C8	1.525578
C6	C7	1.566613
C6	C10	1.528022
C7	C11	1.533974
C7	H21	1.094487
C7	C14	1.456940
C8	H24	1.089764
C8	H23	1.091302
C8	H22	1.092338
C9	H27	1.091543
C9	H26	1.091106
C9	H25	1.092059
C10	H30	1.089686
C10	H29	1.091312
C10	H28	1.091505
C12	H31	1.090653
C12	C13	1.517085
C12	C15	1.521868
C13	C16	1.394319
C13	C17	1.390961
C15	H34	1.089781
C15	H35	1.087353
C15	H33	1.090450
C16	C18	1.385521
C17	C19	1.385317
C17	H36	1.080773
C18	H37	1.081214
C18	C20	1.383931
C19	H38	1.081314
C19	C20	1.383742

Solvation input


CPCM Dielectric	-0.02648345Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1687.69408337	Eh
Nuclear Repulsion	1865.75063259	Eh
Electronic Energy	-3553.44471596	Eh
One Electron Energy	-6020.48761259	Eh
Two Electron Energy	2467.04289663	Eh
Potential Energy	-3370.55865102	Eh
Kinetic Energy	1682.86456765	Eh
Virial Ratio	2.00286982
Dispersion correction	-0.023301299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.42164	27.90471	0.48308
y	-4.94632	4.89617	-0.05014
z	-4.93347	5.16873	0.23526
μ [Debye]			1.37169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69408337	Eh
Final Single Point Energy	-1687.71738467
CPCM Dielectric	-0.02648345	Eh
Nuclear Repulsion	1865.75063259	Eh
Dispersion correction	-0.023301299	Eh

Report data

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