diclocymet_CONF17_gas

Title:	diclocymet_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400104
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_CONF17_gas
Cl	1.219737	1.820258	-1.624776
Cl	4.011978	0.454521	2.723405
O	-1.335327	-2.063860	0.155175
N	-0.948884	-0.661445	-1.572338
N	-3.909613	0.766181	-2.403092
C	-2.906326	0.590112	0.935837
C	-3.006090	-0.415378	-0.259647
C	-2.561396	-0.162636	2.221402
C	-1.841852	1.649278	0.658621
C	-4.270592	1.260269	1.114489
C	-1.679649	-1.136693	-0.544942
C	0.406183	-1.115377	-1.860494
C	1.333463	-0.742288	-0.720117
C	-3.528520	0.242997	-1.451563
C	0.462490	-2.577932	-2.282961
C	1.743699	0.576611	-0.533711
C	1.783064	-1.675281	0.206711
C	2.566835	0.958756	0.512660
C	2.605712	-1.325843	1.263751
C	2.992017	-0.004896	1.410392
H	-3.720533	-1.196554	0.017786
H	-3.284172	-0.952885	2.430347
H	-1.573306	-0.616295	2.193386
H	-2.582925	0.534265	3.060812
H	-1.841515	2.389641	1.459604
H	-0.839652	1.221971	0.618475
H	-2.023043	2.185238	-0.274986
H	-4.555154	1.865139	0.252960
H	-4.247295	1.920104	1.982832
H	-5.059151	0.524435	1.284720
H	0.713997	-0.532953	-2.730662
H	-1.275961	0.147194	-2.074383
H	0.118588	-3.259723	-1.510185
H	1.482516	-2.846828	-2.557919
H	-0.168723	-2.722864	-3.158774
H	1.477966	-2.706837	0.110366
H	2.868954	1.990236	0.623764
H	2.935402	-2.073972	1.970404

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	1.735401
Cl2	C20	1.724931
O3	C11	1.211759
N4	C12	1.457839
N4	C11	1.347375
N4	H32	1.006442
N5	C14	1.150809
C6	C10	1.530441
C6	C9	1.527019
C6	C8	1.529145
C6	C7	1.565294
C7	H21	1.094365
C7	C11	1.536598
C7	C14	1.458442
C8	H23	1.087618
C8	H22	1.091126
C8	H24	1.091212
C9	H27	1.091653
C9	H25	1.090739
C9	H26	1.090233
C10	H30	1.091905
C10	H29	1.090846
C10	H28	1.090447
C12	C13	1.516411
C12	C15	1.523390
C12	H31	1.091403
C13	C16	1.393749
C13	C17	1.389830
C15	H33	1.086412
C15	H34	1.090119
C15	H35	1.089258
C16	C18	1.385092
C17	C19	1.384265
C17	H36	1.080035
C18	C20	1.383954
C18	H37	1.080542
C19	H38	1.080625
C19	C20	1.384065

Total SCF energy

	Value	Units
Total Energy	-1687.67179696	Eh
Nuclear Repulsion	1871.90305617	Eh
Electronic Energy	-3559.57485313	Eh
One Electron Energy	-6032.96574265	Eh
Two Electron Energy	2473.39088952	Eh
Potential Energy	-3370.59556996	Eh
Kinetic Energy	1682.92377300	Eh
Virial Ratio	2.00282129
Dispersion correction	-0.023497166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.46504	27.84127	0.37623
y	-6.88349	6.66801	-0.21548
z	2.08795	-1.74530	0.34265
μ [Debye]			1.40465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67179696	Eh
Final Single Point Energy	-1687.69529412
Nuclear Repulsion	1871.90305617	Eh
Dispersion correction	-0.023497166	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License