diclocymet_CONF45_octanol

Title:	diclocymet_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400081
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_CONF45_octanol
Cl	1.174553	1.529663	1.805079
Cl	4.727216	0.344346	-1.994859
O	-1.661764	-1.817209	-0.576851
N	-1.059825	-0.701806	1.292738
N	-5.199316	-1.357751	-0.240721
C	-2.840141	1.087565	-1.051377
C	-3.026581	0.040462	0.096235
C	-3.961563	2.117940	-0.920902
C	-1.495203	1.785452	-0.860771
C	-2.899668	0.445989	-2.435122
C	-1.846475	-0.922324	0.232233
C	0.156011	-1.460053	1.521956
C	1.302180	-0.951655	0.667100
C	-4.235739	-0.747127	-0.095903
C	0.477512	-1.540309	3.008130
C	1.821598	0.340185	0.718924
C	1.880731	-1.822163	-0.252158
C	2.868824	0.749992	-0.092041
C	2.929586	-1.447715	-1.075367
C	3.416659	-0.156180	-0.983895
H	-3.161695	0.599034	1.028071
H	-3.870899	2.872080	-1.704775
H	-4.951101	1.666335	-1.019742
H	-3.921939	2.633596	0.041023
H	-1.400087	2.217341	0.136899
H	-0.649598	1.114294	-1.023864
H	-1.399102	2.599815	-1.580889
H	-3.861997	-0.034211	-2.624846
H	-2.117382	-0.295897	-2.588763
H	-2.771006	1.217843	-3.196230
H	-0.045558	-2.479463	1.189906
H	-1.273347	0.066157	1.910794
H	-0.339181	-2.032496	3.537093
H	0.640478	-0.566915	3.467444
H	1.377172	-2.136345	3.157575
H	1.496288	-2.831685	-0.327459
H	3.249200	1.760324	-0.025972
H	3.350701	-2.153798	-1.777835

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	1.735874
Cl2	C20	1.729200
O3	C11	1.220473
N4	C12	1.451116
N4	C11	1.338700
N4	H32	1.008639
N5	C14	1.149919
C6	C9	1.527166
C6	C8	1.528491
C6	C10	1.526405
C6	C7	1.564672
C7	H21	1.094795
C7	C11	1.529086
C7	C14	1.455774
C8	H23	1.092200
C8	H24	1.092141
C8	H22	1.091515
C9	H25	1.091293
C9	H27	1.091326
C9	H26	1.091833
C10	H29	1.089023
C10	H28	1.092092
C10	H30	1.091603
C12	C13	1.517548
C12	H31	1.090910
C12	C15	1.522668
C13	C16	1.393317
C13	C17	1.391956
C15	H35	1.089487
C15	H33	1.090430
C15	H34	1.088588
C16	C18	1.386466
C17	C19	1.384912
C17	H36	1.082867
C18	H37	1.081583
C18	C20	1.384440
C19	H38	1.081366
C19	C20	1.383355

Solvation input


CPCM Dielectric	-0.03461740Eh
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	-1687.69716111	Eh
Nuclear Repulsion	1842.54370702	Eh
Electronic Energy	-3530.24086813	Eh
One Electron Energy	-5973.75840960	Eh
Two Electron Energy	2443.51754147	Eh
Potential Energy	-3370.56903963	Eh
Kinetic Energy	1682.87187852	Eh
Virial Ratio	2.00286729
Dispersion correction	-0.022581349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.85460	28.44414	1.58954
y	2.17495	-0.55051	1.62443
z	-0.11233	1.84165	1.72932
μ [Debye]			7.25904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69716111	Eh
Final Single Point Energy	-1687.71974246
CPCM Dielectric	-0.0346174	Eh
Nuclear Repulsion	1842.54370702	Eh
Dispersion correction	-0.022581349	Eh

Report data

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