diclocymet_CONF48_octanol

Title:	diclocymet_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400079
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_CONF48_octanol
Cl	1.200892	1.596610	1.672670
Cl	4.792994	0.038227	-1.952870
O	-1.684125	-1.808400	-0.518340
N	-1.079696	-0.596630	1.288910
N	-5.204265	-1.280621	-0.262622
C	-2.809389	1.098811	-1.161763
C	-3.020999	0.110644	0.033056
C	-2.848693	0.388592	-2.512542
C	-3.926766	2.139618	-1.100293
C	-1.463686	1.798209	-0.984414
C	-1.858914	-0.863413	0.233695
C	0.107374	-1.374806	1.590227
C	1.284196	-0.965189	0.724853
C	-4.237440	-0.671043	-0.135965
C	0.404286	-1.357596	3.083759
C	1.836282	0.313517	0.690488
C	1.861106	-1.919378	-0.108364
C	2.909949	0.633841	-0.125935
C	2.936772	-1.635289	-0.933038
C	3.452509	-0.351762	-0.932698
H	-3.159245	0.716238	0.934426
H	-2.741333	1.124946	-3.310691
H	-2.043935	-0.335917	-2.628515
H	-3.795446	-0.128752	-2.678829
H	-3.806225	2.867891	-1.904030
H	-4.916077	1.691611	-1.215539
H	-3.913781	2.685399	-0.154577
H	-1.383191	2.283789	-0.010346
H	-1.348828	2.571745	-1.745851
H	-0.620879	1.113611	-1.095389
H	-0.122877	-2.408447	1.327675
H	-1.284902	0.209828	1.858171
H	-0.436884	-1.780319	3.633834
H	0.595450	-0.359515	3.473557
H	1.279711	-1.971894	3.290922
H	1.453166	-2.922545	-0.113258
H	3.315116	1.636561	-0.129483
H	3.356043	-2.404161	-1.567299

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	1.736298
Cl2	C20	1.729087
O3	C11	1.220290
N4	C12	1.451029
N4	C11	1.338593
N4	H32	1.008237
N5	C14	1.149947
C6	C10	1.526934
C6	C9	1.528263
C6	C8	1.526617
C6	C7	1.564879
C7	H21	1.094680
C7	C11	1.529537
C7	C14	1.455792
C8	H23	1.089036
C8	H24	1.091621
C8	H22	1.091231
C9	H27	1.091982
C9	H25	1.091286
C9	H26	1.092121
C10	H28	1.091364
C10	H29	1.091484
C10	H30	1.091473
C12	C13	1.517092
C12	H31	1.091037
C12	C15	1.522856
C13	C16	1.393223
C13	C17	1.391960
C15	H35	1.089333
C15	H33	1.090341
C15	H34	1.088417
C16	C18	1.386331
C17	C19	1.384865
C17	H36	1.082951
C18	C20	1.384432
C18	H37	1.081490
C19	H38	1.081314
C19	C20	1.383267

Solvation input


CPCM Dielectric	-0.03484214Eh
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	-1687.69711674	Eh
Nuclear Repulsion	1841.23124084	Eh
Electronic Energy	-3528.92835759	Eh
One Electron Energy	-5971.15434565	Eh
Two Electron Energy	2442.22598807	Eh
Potential Energy	-3370.57288396	Eh
Kinetic Energy	1682.87576722	Eh
Virial Ratio	2.00286495
Dispersion correction	-0.022503622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.07117	28.64899	1.57782
y	3.18934	-1.48137	1.70797
z	-0.37296	2.05862	1.68566
μ [Debye]			7.29992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69711674	Eh
Final Single Point Energy	-1687.71962036
CPCM Dielectric	-0.03484214	Eh
Nuclear Repulsion	1841.23124084	Eh
Dispersion correction	-0.022503622	Eh

Report data

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