diclocymet_CONF70_gas

Title:	diclocymet_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400089
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_CONF70_gas
Cl	2.381911	-2.328738	-1.484398
Cl	5.235411	1.618394	0.701779
O	-2.607998	-1.869869	-0.690317
N	-1.077250	-0.319441	-0.100811
N	-2.088938	2.604589	-1.550379
C	-4.271454	0.684172	0.366114
C	-3.302265	0.409935	-0.831787
C	-5.276798	1.750981	-0.073806
C	-5.036449	-0.591626	0.720683
C	-3.499315	1.179671	1.587876
C	-2.287840	-0.710397	-0.547463
C	-0.027572	-1.283511	0.205035
C	1.296917	-0.563493	0.281714
C	-2.641584	1.641331	-1.248396
C	-0.303822	-2.030766	1.508788
C	2.428160	-0.963193	-0.424154
C	1.436534	0.534527	1.129130
C	3.639964	-0.297551	-0.302114
C	2.628973	1.219858	1.266113
C	3.731019	0.792522	0.543494
H	-3.903898	0.058299	-1.675411
H	-5.843588	1.428519	-0.949463
H	-5.993136	1.940813	0.726610
H	-4.797997	2.700825	-0.314874
H	-5.785054	-0.361183	1.480233
H	-5.558755	-1.003372	-0.143948
H	-4.393733	-1.374423	1.118730
H	-2.944250	2.096456	1.378771
H	-2.797386	0.432165	1.959288
H	-4.194134	1.401703	2.398787
H	-0.001619	-2.014259	-0.603826
H	-0.826571	0.655128	-0.151063
H	-0.362026	-1.343813	2.353962
H	0.497616	-2.741814	1.708212
H	-1.237984	-2.584739	1.443127
H	0.584810	0.863628	1.713425
H	4.501090	-0.630207	-0.863788
H	2.702456	2.070266	1.928830

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	1.729442
Cl2	C20	1.723460
O3	C11	1.211315
N4	H32	1.007547
N4	C12	1.457668
N4	C11	1.348285
N5	C14	1.150859
C6	C8	1.530466
C6	C10	1.527881
C6	C9	1.529247
C6	C7	1.565088
C7	H21	1.094217
C7	C11	1.537869
C7	C14	1.458218
C8	H23	1.090799
C8	H24	1.090673
C8	H22	1.091791
C9	H26	1.090837
C9	H27	1.088254
C9	H25	1.091068
C10	H28	1.091933
C10	H30	1.090710
C10	H29	1.090604
C12	C15	1.527899
C12	C13	1.509496
C12	H31	1.090377
C13	C16	1.392020
C13	C17	1.394007
C15	H35	1.088052
C15	H34	1.089799
C15	H33	1.090693
C16	C18	1.387963
C17	C19	1.382155
C17	H36	1.084040
C18	C20	1.382607
C18	H37	1.080590
C19	H38	1.080642
C19	C20	1.385388

Total SCF energy

	Value	Units
Total Energy	-1687.67176628	Eh
Nuclear Repulsion	1785.73473777	Eh
Electronic Energy	-3473.40650405	Eh
One Electron Energy	-5860.27979792	Eh
Two Electron Energy	2386.87329387	Eh
Potential Energy	-3370.57845869	Eh
Kinetic Energy	1682.90669241	Eh
Virial Ratio	2.00283145
Dispersion correction	-0.021090633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.38252	47.89843	-0.48409
y	2.44271	-2.43918	0.00352
z	13.61654	-12.48934	1.12720
μ [Debye]			3.11816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67176628	Eh
Final Single Point Energy	-1687.69285691
Nuclear Repulsion	1785.73473777	Eh
Dispersion correction	-0.021090633	Eh

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