diclocymet_CONF4_octanol

Title:	diclocymet_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400082
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_CONF4_octanol
Cl	2.051372	-1.434385	2.666809
Cl	5.187811	-0.172056	-1.479141
O	-1.401420	-1.567130	-0.335062
N	-1.225361	0.544526	0.425180
N	-2.441183	2.368105	-2.291078
C	-4.337302	-0.029957	-0.568207
C	-2.930433	0.027469	-1.250964
C	-4.612768	-1.464832	-0.123108
C	-4.422699	0.908017	0.632841
C	-5.381236	0.375709	-1.609011
C	-1.772999	-0.406263	-0.345097
C	-0.136409	0.270312	1.338290
C	1.187414	0.124107	0.614048
C	-2.668789	1.337549	-1.832694
C	-0.063021	1.389742	2.369301
C	2.242301	-0.606890	1.153453
C	1.419429	0.766232	-0.598072
C	3.473519	-0.708660	0.524409
C	2.637031	0.685783	-1.252726
C	3.657547	-0.054836	-0.681029
H	-2.942162	-0.681381	-2.084731
H	-3.932794	-1.801315	0.660271
H	-5.624958	-1.530863	0.279824
H	-4.543648	-2.167314	-0.956340
H	-3.767613	0.599350	1.448408
H	-4.179086	1.940671	0.371347
H	-5.441734	0.908758	1.023343
H	-6.383875	0.262350	-1.193416
H	-5.320901	-0.248317	-2.503228
H	-5.276601	1.417669	-1.917896
H	-0.362919	-0.664715	1.854472
H	-1.566182	1.494389	0.378995
H	0.740525	1.207789	3.080952
H	-0.996182	1.457489	2.930035
H	0.126648	2.352324	1.890930
H	0.627041	1.346371	-1.054294
H	4.271045	-1.287764	0.969417
H	2.781544	1.196911	-2.194784

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	1.735352
Cl2	C20	1.729865
O3	C11	1.218927
N4	C12	1.447335
N4	H32	1.010214
N4	C11	1.340609
N5	C14	1.150637
C6	C8	1.527371
C6	C7	1.564844
C6	C10	1.528933
C6	C9	1.526304
C7	H21	1.094428
C7	C11	1.532440
C7	C14	1.457113
C8	H22	1.090536
C8	H23	1.091441
C8	H24	1.092032
C9	H26	1.092749
C9	H25	1.090671
C9	H27	1.091295
C10	H28	1.091263
C10	H30	1.091805
C10	H29	1.092096
C12	H31	1.091799
C12	C13	1.516051
C12	C15	1.523645
C13	C16	1.392157
C13	C17	1.391183
C15	H35	1.091502
C15	H33	1.088687
C15	H34	1.090780
C16	C18	1.386345
C17	C19	1.384774
C17	H36	1.082857
C18	H37	1.081407
C18	C20	1.383630
C19	H38	1.081485
C19	C20	1.384488

Solvation input


CPCM Dielectric	-0.03038820Eh
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	-1687.69850657	Eh
Nuclear Repulsion	1797.59641566	Eh
Electronic Energy	-3485.29492223	Eh
One Electron Energy	-5884.13003925	Eh
Two Electron Energy	2398.83511702	Eh
Potential Energy	-3370.55369582	Eh
Kinetic Energy	1682.85518925	Eh
Virial Ratio	2.00287804
Dispersion correction	-0.021352824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.97081	47.37130	-1.59951
y	7.77392	-7.01368	0.76024
z	1.45952	-0.37308	1.08644
μ [Debye]			5.28104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69850657	Eh
Final Single Point Energy	-1687.7198594
CPCM Dielectric	-0.0303882	Eh
Nuclear Repulsion	1797.59641566	Eh
Dispersion correction	-0.021352824	Eh

Report data

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