myclobutanil_CONF55_gas

Title:	myclobutanil_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207632
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_CONF55_gas
Cl	-3.269542	4.685404	0.567474
N	-0.099986	-2.609694	-0.581440
N	0.393293	-2.829175	-1.805893
N	0.853236	-4.557799	-0.455058
N	0.915875	-1.090728	2.663456
C	0.171960	-0.265757	0.298055
C	1.414314	-0.022925	-0.603078
C	-0.758683	-1.373273	-0.270064
C	2.644257	-0.880993	-0.319613
C	-0.680341	0.994255	0.410525
C	3.684849	-0.738443	-1.423235
C	0.603067	-0.704050	1.626663
C	-1.044047	1.664182	-0.756087
C	-1.139537	1.488708	1.624333
C	4.948162	-1.535489	-1.135821
C	-1.838199	2.795881	-0.716208
C	-1.934859	2.624055	1.679136
C	0.188027	-3.652867	0.214210
C	-2.281859	3.272800	0.507843
C	0.954233	-4.007180	-1.682913
H	1.698234	1.026851	-0.505393
H	1.104768	-0.167250	-1.641152
H	-1.209923	-1.010562	-1.191796
H	-1.565558	-1.564296	0.438389
H	2.387743	-1.936576	-0.214592
H	3.082614	-0.583500	0.637042
H	3.937943	0.317997	-1.557168
H	3.247056	-1.070906	-2.368873
H	-0.700780	1.310892	-1.720698
H	-0.875537	0.999525	2.552890
H	5.426040	-1.202340	-0.213510
H	5.676431	-1.432589	-1.940145
H	4.725992	-2.597791	-1.024716
H	-2.108454	3.305009	-1.630739
H	-2.278461	2.999136	2.633026
H	-0.099062	-3.702425	1.253485
H	1.446740	-4.491608	-2.511253

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	1.724681
N2	C8	1.435121
N2	C18	1.343213
N2	N3	1.338201
N3	C20	1.310524
N4	C20	1.349448
N4	C18	1.307411
N5	C12	1.149917
C6	C8	1.554171
C6	C7	1.553851
C6	C10	1.525351
C6	C12	1.463951
C7	C9	1.526235
C7	H22	1.092816
C7	H21	1.091871
C8	H24	1.090616
C8	H23	1.088470
C9	C11	1.523527
C9	H26	1.093548
C9	H25	1.091368
C10	C13	1.393581
C10	C14	1.388767
C11	C15	1.521134
C11	H27	1.094559
C11	H28	1.093812
C13	C16	1.383116
C13	H29	1.083107
C14	C17	1.387283
C14	H30	1.082226
C15	H33	1.090958
C15	H31	1.090877
C15	H32	1.089909
C16	C19	1.386574
C16	H34	1.081025
C17	C19	1.383187
C17	H35	1.081043
C18	H36	1.079337
C20	H37	1.078601

Total SCF energy

	Value	Units
Total Energy	-1261.08582872	Eh
Nuclear Repulsion	1612.33139365	Eh
Electronic Energy	-2873.41722238	Eh
One Electron Energy	-4921.58749426	Eh
Two Electron Energy	2048.17027188	Eh
Potential Energy	-2518.00565450	Eh
Kinetic Energy	1256.91982577	Eh
Virial Ratio	2.00331445
Dispersion correction	-0.019346102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.00613	-27.48463	-0.47850
y	-15.38403	16.21959	0.83556
z	-9.31112	8.53739	-0.77373
μ [Debye]			3.13969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08582872	Eh
Final Single Point Energy	-1261.10517483
Nuclear Repulsion	1612.33139365	Eh
Dispersion correction	-0.019346102	Eh

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