diclocymet_CONF73_gas

Title:	diclocymet_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400088
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_CONF73_gas
Cl	2.119274	-0.887866	2.729239
Cl	5.378553	-0.225047	-1.457503
O	-1.215378	-1.618392	-0.308595
N	-1.116322	0.597619	0.092836
N	-2.415704	2.105770	-2.660566
C	-4.153707	-0.440230	-1.005780
C	-2.709484	-0.246579	-1.571912
C	-4.310954	-1.869573	-0.486445
C	-4.437852	0.554432	0.118433
C	-5.145491	-0.219208	-2.149777
C	-1.598987	-0.495581	-0.538121
C	-0.055371	0.507004	1.072127
C	1.301675	0.298928	0.428206
C	-2.559465	1.062042	-2.197734
C	-0.059646	1.769334	1.929008
C	2.348880	-0.311234	1.111306
C	1.568057	0.752849	-0.858252
C	3.602341	-0.480457	0.545416
C	2.810449	0.603559	-1.449438
C	3.822993	-0.019295	-0.740114
H	-2.555813	-0.997077	-2.353352
H	-3.679533	-2.077603	0.375076
H	-5.346795	-2.032403	-0.185015
H	-4.070298	-2.605846	-1.254636
H	-4.334809	1.589686	-0.213257
H	-5.462710	0.431390	0.470521
H	-3.782244	0.403384	0.976731
H	-6.163154	-0.400975	-1.801630
H	-4.957383	-0.903099	-2.979933
H	-5.110991	0.799148	-2.538933
H	-0.270910	-0.352676	1.708814
H	-1.446762	1.513253	-0.165535
H	0.712641	1.713574	2.693159
H	-1.020167	1.894838	2.429705
H	0.138103	2.656927	1.325125
H	0.780257	1.230203	-1.427112
H	4.390927	-0.967269	1.101093
H	2.986176	0.963714	-2.453132

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	1.732897
Cl2	C20	1.725325
O3	C11	1.208529
N4	C12	1.446665
N4	H32	1.007140
N4	C11	1.351354
N5	C14	1.150760
C6	C7	1.563261
C6	C8	1.528874
C6	C10	1.530103
C6	C9	1.527726
C7	C14	1.458303
C7	H21	1.094308
C7	C11	1.537508
C8	H22	1.088204
C8	H23	1.091027
C8	H24	1.090931
C9	H25	1.091965
C9	H27	1.090556
C9	H26	1.090614
C10	H30	1.090725
C10	H28	1.090818
C10	H29	1.091902
C12	H31	1.091273
C12	C13	1.516411
C12	C15	1.525693
C13	C16	1.391245
C13	C17	1.389956
C15	H35	1.091605
C15	H33	1.087871
C15	H34	1.090435
C16	C18	1.385652
C17	C19	1.383953
C17	H36	1.082634
C18	C20	1.383454
C18	H37	1.080570
C19	H38	1.080737
C19	C20	1.384317

Total SCF energy

	Value	Units
Total Energy	-1687.67450061	Eh
Nuclear Repulsion	1796.83884311	Eh
Electronic Energy	-3484.51334372	Eh
One Electron Energy	-5882.76835506	Eh
Two Electron Energy	2398.25501135	Eh
Potential Energy	-3370.59282283	Eh
Kinetic Energy	1682.91832222	Eh
Virial Ratio	2.00282615
Dispersion correction	-0.021211023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.79619	47.72691	-1.06928
y	4.48475	-4.21021	0.27454
z	-2.58534	3.11720	0.53186
μ [Debye]			3.11472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67450061	Eh
Final Single Point Energy	-1687.69571163
Nuclear Repulsion	1796.83884311	Eh
Dispersion correction	-0.021211023	Eh

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