myclobutanil_CONF49_gas

Title:	myclobutanil_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436190
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF49_gas
Cl	-2.544857	3.702613	0.492478
N	-0.710854	-2.470849	-0.346935
N	-0.347159	-2.873182	-1.569495
N	-2.531108	-2.366499	-1.529845
N	2.513909	-1.220001	2.861554
C	1.137524	-1.076856	0.642074
C	2.141361	-1.173028	-0.533698
C	0.237852	-2.351767	0.720565
C	3.307033	-0.183574	-0.508954
C	0.250645	0.160256	0.613802
C	2.997194	1.279585	-0.819498
C	1.910497	-1.126122	1.887417
C	0.011984	0.921612	1.753018
C	-0.406731	0.514473	-0.562249
C	2.540397	1.522838	-2.250446
C	-0.843127	2.012187	1.722534
C	-1.265451	1.598912	-0.606397
C	-2.018761	-2.166686	-0.344690
C	-1.479426	2.347050	0.539857
C	-1.469020	-2.795287	-2.243523
H	1.595290	-1.110024	-1.474345
H	2.555425	-2.183990	-0.515333
H	-0.320962	-2.332201	1.656452
H	0.868411	-3.241021	0.725996
H	4.036244	-0.540767	-1.242380
H	3.815098	-0.248347	0.456831
H	3.909805	1.854327	-0.642293
H	2.260096	1.677610	-0.119687
H	0.504323	0.682345	2.686894
H	-0.254602	-0.049557	-1.473118
H	1.609289	1.006454	-2.485102
H	3.291094	1.183714	-2.966604
H	2.368257	2.583635	-2.431646
H	-1.008717	2.597074	2.616514
H	-1.766556	1.855842	-1.529010
H	-2.539732	-1.808421	0.529962
H	-1.525707	-3.067154	-3.285843

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	1.724801
N2	C18	1.342811
N2	C8	1.433101
N2	N3	1.337460
N3	C20	1.311089
N4	C20	1.349528
N4	C18	1.306529
N5	C12	1.149723
C6	C10	1.522432
C6	C12	1.466558
C6	C7	1.548992
C6	C8	1.562360
C7	C9	1.529190
C7	H22	1.092625
C7	H21	1.089486
C8	H23	1.090202
C8	H24	1.090141
C9	C11	1.527505
C9	H26	1.093191
C9	H25	1.094189
C10	C13	1.390840
C10	C14	1.393093
C11	H28	1.091546
C11	H27	1.092972
C11	C15	1.521660
C13	C16	1.386181
C13	H29	1.082484
C14	H30	1.082107
C14	C17	1.383964
C15	H32	1.091528
C15	H33	1.089842
C15	H31	1.090265
C16	C19	1.384101
C16	H34	1.081070
C17	C19	1.385422
C17	H35	1.080895
C18	H36	1.079250
C20	H37	1.078683

Total SCF energy

	Value	Units
Total Energy	-1261.08324130	Eh
Nuclear Repulsion	1680.81158579	Eh
Electronic Energy	-2941.89482708	Eh
One Electron Energy	-5058.49222135	Eh
Two Electron Energy	2116.59739426	Eh
Potential Energy	-2518.01018022	Eh
Kinetic Energy	1256.92693892	Eh
Virial Ratio	2.00330672
Dispersion correction	-0.021871667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.65983	-21.58071	0.07913
y	-6.02939	6.03230	0.00292
z	-9.56089	9.25272	-0.30817
μ [Debye]			0.80875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.0832413	Eh
Final Single Point Energy	-1261.10511296
Nuclear Repulsion	1680.81158579	Eh
Dispersion correction	-0.021871667	Eh

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