diclocymet_CONF65_gas

Title:	diclocymet_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400092
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_CONF65_gas
Cl	1.053423	-1.072239	-1.984583
Cl	5.313641	1.518166	-0.059411
O	-2.393982	-1.952423	-0.393736
N	-1.047984	-0.278249	0.295033
N	-1.873009	2.458665	-1.550004
C	-4.331069	0.583808	0.054868
C	-3.123913	0.266765	-0.888360
C	-5.253084	1.569569	-0.666428
C	-5.115815	-0.696126	0.342734
C	-3.847279	1.200370	1.365989
C	-2.146540	-0.769589	-0.310923
C	-0.024332	-1.139568	0.864679
C	1.321013	-0.483254	0.649992
C	-2.435236	1.492762	-1.275632
C	-0.343745	-1.483385	2.313502
C	1.879276	-0.396998	-0.626748
C	2.046409	0.079013	1.693706
C	3.100836	0.213564	-0.855647
C	3.269921	0.697557	1.494644
C	3.790124	0.759166	0.214567
H	-3.524084	-0.184872	-1.801242
H	-4.763746	2.521172	-0.875884
H	-5.611903	1.160454	-1.612714
H	-6.127862	1.781074	-0.050274
H	-5.441020	-1.184599	-0.576806
H	-4.544459	-1.423347	0.915692
H	-6.008921	-0.448000	0.918431
H	-4.702061	1.454733	1.993936
H	-3.283026	2.120747	1.202747
H	-3.221142	0.513112	1.936490
H	-0.043909	-2.071175	0.294357
H	-0.882406	0.715606	0.308314
H	0.425912	-2.121423	2.748015
H	-1.286644	-2.026581	2.350716
H	-0.448590	-0.593168	2.934998
H	1.654087	0.033660	2.700276
H	3.508034	0.260711	-1.855418
H	3.810734	1.124242	2.327309

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	1.726760
Cl2	C20	1.724021
O3	C11	1.211273
N4	C12	1.454039
N4	H32	1.007641
N4	C11	1.347376
N5	C14	1.150803
C6	C8	1.530394
C6	C10	1.527495
C6	C9	1.528700
C6	C7	1.564424
C7	C11	1.537115
C7	H21	1.094288
C7	C14	1.458535
C8	H24	1.090695
C8	H22	1.090354
C8	H23	1.091597
C9	H26	1.087924
C9	H27	1.091161
C9	H25	1.090834
C10	H29	1.091844
C10	H28	1.090720
C10	H30	1.090799
C12	C13	1.512214
C12	C15	1.522932
C12	H31	1.092493
C13	C16	1.396124
C13	C17	1.389850
C15	H34	1.088809
C15	H35	1.090750
C15	H33	1.090076
C16	C18	1.384698
C17	H36	1.081275
C17	C19	1.385353
C18	C20	1.384976
C18	H37	1.080544
C19	H38	1.080680
C19	C20	1.383114

Total SCF energy

	Value	Units
Total Energy	-1687.67287132	Eh
Nuclear Repulsion	1814.40565268	Eh
Electronic Energy	-3502.07852400	Eh
One Electron Energy	-5917.96595552	Eh
Two Electron Energy	2415.88743151	Eh
Potential Energy	-3370.59132800	Eh
Kinetic Energy	1682.91845668	Eh
Virial Ratio	2.00282510
Dispersion correction	-0.021500109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.26852	44.80242	-0.46609
y	-0.87845	0.77731	-0.10115
z	17.08992	-15.79185	1.29807
μ [Debye]			3.51509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67287132	Eh
Final Single Point Energy	-1687.69437143
Nuclear Repulsion	1814.40565268	Eh
Dispersion correction	-0.021500109	Eh

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