myclobutanil_CONF50_gas

Title:	myclobutanil_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207634
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF50_gas
Cl	-2.544154	3.702548	0.584805
N	-0.721894	-2.461986	-0.451588
N	-0.334542	-2.838107	-1.675184
N	-2.518107	-2.328259	-1.667845
N	2.466449	-1.322114	2.832833
C	1.113103	-1.099710	0.605809
C	2.125165	-1.163685	-0.565600
C	0.205574	-2.371150	0.637127
C	3.324653	-0.220193	-0.475037
C	0.232650	0.142865	0.610274
C	3.060572	1.275317	-0.636332
C	1.874629	-1.193644	1.855513
C	-0.418694	0.535597	-0.556798
C	-0.008008	0.870572	1.771214
C	2.580934	1.671487	-2.025161
C	-1.272377	1.625195	-0.571331
C	-0.857101	1.965969	1.770315
C	-2.029356	-2.156085	-0.468493
C	-1.486830	2.339863	0.595688
C	-1.442613	-2.743660	-2.369444
H	1.591095	-1.025268	-1.505071
H	2.504527	-2.187445	-0.605385
H	-0.371701	-2.369830	1.561966
H	0.831675	-3.263536	0.634935
H	4.025375	-0.530937	-1.255968
H	3.848988	-0.393577	0.468325
H	3.996216	1.799536	-0.425898
H	2.352543	1.627104	0.116737
H	-0.266981	-0.001274	-1.484074
H	0.478889	0.600712	2.699569
H	2.447985	2.750506	-2.100831
H	1.624135	1.215337	-2.279474
H	3.300241	1.372852	-2.789926
H	-1.768592	1.912151	-1.487734
H	-1.023218	2.524514	2.680889
H	-2.567171	-1.816407	0.403345
H	-1.478839	-2.992178	-3.418487

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	C19	1.724808
N2	C8	1.433091
N2	C18	1.342877
N2	N3	1.337421
N3	C20	1.311007
N4	C20	1.349625
N4	C18	1.306509
N5	C12	1.149743
C6	C8	1.562418
C6	C7	1.549374
C6	C10	1.522895
C6	C12	1.466460
C7	C9	1.528774
C7	H22	1.092512
C7	H21	1.089493
C8	H23	1.090218
C8	H24	1.090119
C9	C11	1.527189
C9	H25	1.094270
C9	H26	1.093124
C10	C13	1.393034
C10	C14	1.391135
C11	C15	1.521791
C11	H27	1.092940
C11	H28	1.091866
C13	C16	1.384272
C13	H29	1.082168
C14	C17	1.385949
C14	H30	1.082468
C15	H33	1.091536
C15	H32	1.090051
C15	H31	1.089809
C16	C19	1.385162
C16	H34	1.080911
C17	C19	1.384234
C17	H35	1.081070
C18	H36	1.079225
C20	H37	1.078687

Total SCF energy

	Value	Units
Total Energy	-1261.08317198	Eh
Nuclear Repulsion	1680.37527623	Eh
Electronic Energy	-2941.45844821	Eh
One Electron Energy	-5057.62019968	Eh
Two Electron Energy	2116.16175147	Eh
Potential Energy	-2518.00966817	Eh
Kinetic Energy	1256.92649620	Eh
Virial Ratio	2.00330702
Dispersion correction	-0.021888407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.82465	-21.74677	0.07788
y	-5.69040	5.70902	0.01862
z	-9.06136	8.76172	-0.29964
μ [Debye]			0.78835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08317198	Eh
Final Single Point Energy	-1261.10506038
Nuclear Repulsion	1680.37527623	Eh
Dispersion correction	-0.021888407	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License