diclocymet_CONF1_gas

Title:	diclocymet_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400106
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_CONF1_gas
Cl	1.063444	1.717559	1.408713
Cl	5.593328	0.182596	-0.948763
O	-1.841702	-1.993117	-1.031976
N	-1.021450	-0.424847	0.381490
N	-1.970646	2.563949	-1.023367
C	-4.267206	0.052664	-0.258306
C	-2.921126	0.134846	-1.049690
C	-4.069393	0.442430	1.205775
C	-5.259334	1.016827	-0.912594
C	-4.827952	-1.367011	-0.344967
C	-1.860974	-0.871657	-0.575621
C	0.035306	-1.241496	0.939979
C	1.411740	-0.820172	0.462150
C	-2.398099	1.496054	-1.048770
C	-0.064115	-1.325005	2.461304
C	1.960313	0.447681	0.637673
C	2.210482	-1.761706	-0.179644
C	3.237604	0.766344	0.205585
C	3.492336	-1.477922	-0.618013
C	3.999712	-0.206061	-0.418204
H	-3.131961	-0.131833	-2.089425
H	-3.668722	1.452735	1.311047
H	-5.028222	0.421327	1.725138
H	-3.403969	-0.245116	1.728957
H	-6.226740	0.954197	-0.412458
H	-4.928071	2.054479	-0.854628
H	-5.418183	0.772776	-1.964830
H	-4.936567	-1.696777	-1.378986
H	-5.815772	-1.393450	0.117251
H	-4.205226	-2.097833	0.168258
H	-0.137112	-2.242476	0.544890
H	-1.080457	0.535353	0.680300
H	-1.026934	-1.748695	2.746765
H	0.035669	-0.352969	2.940893
H	0.719615	-1.971950	2.854027
H	1.810130	-2.753862	-0.346596
H	3.630378	1.762052	0.354241
H	4.084356	-2.234105	-1.113503

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	1.735358
Cl2	C20	1.723995
O3	C11	1.210910
N4	H32	1.007350
N4	C12	1.447605
N4	C11	1.349259
N5	C14	1.150548
C6	C7	1.563641
C6	C10	1.528863
C6	C8	1.527933
C6	C9	1.530366
C7	C14	1.458234
C7	C11	1.536786
C7	H21	1.093900
C8	H22	1.091941
C8	H23	1.090659
C8	H24	1.090517
C9	H26	1.090787
C9	H27	1.091785
C9	H25	1.090840
C10	H30	1.088709
C10	H29	1.090932
C10	H28	1.090751
C12	C13	1.516709
C12	H31	1.089855
C12	C15	1.526856
C13	C16	1.392549
C13	C17	1.391537
C15	H33	1.089964
C15	H35	1.089496
C15	H34	1.088493
C16	C18	1.385539
C17	C19	1.384142
C17	H36	1.082833
C18	C20	1.384013
C18	H37	1.080650
C19	H38	1.080653
C19	C20	1.383830

Total SCF energy

	Value	Units
Total Energy	-1687.67254008	Eh
Nuclear Repulsion	1812.40260496	Eh
Electronic Energy	-3500.07514504	Eh
One Electron Energy	-5913.93036860	Eh
Two Electron Energy	2413.85522356	Eh
Potential Energy	-3370.59702335	Eh
Kinetic Energy	1682.92448327	Eh
Virial Ratio	2.00282131
Dispersion correction	-0.021402260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.93151	45.36008	-0.57143
y	-10.92535	10.13565	-0.78970
z	5.76193	-4.94096	0.82097
μ [Debye]			3.23932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67254008	Eh
Final Single Point Energy	-1687.69394234
Nuclear Repulsion	1812.40260496	Eh
Dispersion correction	-0.021402260	Eh

Report data

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