myclobutanil_CONF2_gas

Title:	myclobutanil_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207654
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_CONF2_gas
Cl	-3.129281	3.395179	0.656668
N	-0.633466	-2.418785	-0.485799
N	-0.228387	-2.722639	-1.724235
N	-2.438012	-2.342897	-1.694730
N	2.397197	-1.068831	2.888770
C	1.054098	-0.951126	0.647282
C	2.083425	-0.848092	-0.498227
C	0.290508	-2.310372	0.605147
C	2.912402	0.428563	-0.480381
C	0.048638	0.191415	0.663406
C	3.913872	0.473661	-1.628320
C	1.805127	-0.989136	1.906378
C	-0.509437	0.643049	-0.530033
C	-0.400415	0.753363	1.853283
C	4.758694	1.738747	-1.617261
C	-1.485085	1.624767	-0.539195
C	-1.375778	1.738493	1.859016
C	-1.956282	-2.188286	-0.490270
C	-1.915844	2.169614	0.659688
C	-1.342260	-2.666067	-2.412985
H	1.565946	-0.953525	-1.452505
H	2.745426	-1.716413	-0.432229
H	-0.273195	-2.431219	1.530443
H	1.004767	-3.131040	0.538741
H	3.448997	0.512104	0.469830
H	2.257372	1.302569	-0.536697
H	3.380145	0.396926	-2.580406
H	4.566256	-0.403093	-1.577554
H	-0.190264	0.232648	-1.479116
H	0.014938	0.435370	2.801345
H	5.329508	1.824865	-0.691540
H	4.136997	2.631231	-1.702939
H	5.468745	1.751478	-2.443963
H	-1.909265	1.959366	-1.475365
H	-1.707854	2.168780	2.793517
H	-2.509935	-1.914330	0.394859
H	-1.367264	-2.875343	-3.470885

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	1.724659
N2	C8	1.433752
N2	C18	1.342755
N2	N3	1.337961
N3	C20	1.310836
N4	C20	1.349445
N4	C18	1.306404
N5	C12	1.149779
C6	C8	1.559614
C6	C7	1.543477
C6	C10	1.522041
C6	C12	1.466565
C7	C9	1.522291
C7	H22	1.093884
C7	H21	1.090664
C8	H23	1.090201
C8	H24	1.089987
C9	C11	1.524054
C9	H25	1.094447
C9	H26	1.093674
C10	C13	1.392737
C10	C14	1.390411
C11	C15	1.521279
C11	H27	1.094176
C11	H28	1.094020
C13	C16	1.384104
C13	H29	1.082155
C14	C17	1.386307
C14	H30	1.082802
C15	H32	1.091043
C15	H31	1.090965
C15	H33	1.089849
C16	C19	1.385544
C16	H34	1.080879
C17	C19	1.384169
C17	H35	1.081071
C18	H36	1.079369
C20	H37	1.078691

Total SCF energy

	Value	Units
Total Energy	-1261.08804229	Eh
Nuclear Repulsion	1644.68614011	Eh
Electronic Energy	-2905.77418240	Eh
One Electron Energy	-4986.24950774	Eh
Two Electron Energy	2080.47532535	Eh
Potential Energy	-2518.01761901	Eh
Kinetic Energy	1256.92957673	Eh
Virial Ratio	2.00330843
Dispersion correction	-0.019894617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.69080	-28.58618	0.10462
y	-4.70227	4.69076	-0.01151
z	-9.60690	9.25271	-0.35420
μ [Debye]			0.93921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08804229	Eh
Final Single Point Energy	-1261.1079369
Nuclear Repulsion	1644.68614011	Eh
Dispersion correction	-0.019894617	Eh

Report data

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