myclobutanil_CONF24_gas

Title:	myclobutanil_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207649
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_CONF24_gas
Cl	-1.866611	4.949582	0.575647
N	-0.877708	-2.996574	-0.371748
N	-0.752695	-3.463523	-1.620489
N	-0.418653	-5.106710	-0.132934
N	1.233356	-1.640995	2.218121
C	0.111663	-0.724557	0.042722
C	1.072409	-0.890980	-1.161596
C	-1.156150	-1.608555	-0.132006
C	2.169265	0.159509	-1.297986
C	-0.360940	0.712248	0.211029
C	3.142534	0.267804	-0.130430
C	0.768056	-1.204376	1.261424
C	-0.245120	1.407255	1.407598
C	-0.954531	1.357448	-0.872041
C	4.306156	1.196197	-0.447074
C	-0.705471	2.710492	1.526234
C	-1.419333	2.655988	-0.768356
C	-0.671234	-3.994574	0.504407
C	-1.292010	3.329386	0.437142
C	-0.478053	-4.729338	-1.427340
H	0.467391	-0.894291	-2.071449
H	1.520394	-1.885420	-1.110178
H	-1.730751	-1.243591	-0.981429
H	-1.782951	-1.517270	0.755723
H	1.727077	1.141215	-1.489180
H	2.731128	-0.091769	-2.202892
H	3.521526	-0.723562	0.132986
H	2.627451	0.639671	0.758444
H	0.212297	0.941350	2.270883
H	-1.050486	0.852179	-1.825420
H	4.985147	1.283670	0.400675
H	3.956162	2.200045	-0.693034
H	4.885407	0.832421	-1.297217
H	-0.604790	3.237905	2.464496
H	-1.873963	3.142632	-1.619912
H	-0.711770	-3.861440	1.574513
H	-0.321071	-5.408973	-2.249985

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	1.724641
N2	C8	1.435828
N2	C18	1.343980
N2	N3	1.339038
N3	C20	1.309589
N4	C20	1.349602
N4	C18	1.306464
N5	C12	1.149961
C6	C8	1.555420
C6	C7	1.549552
C6	C10	1.521870
C6	C12	1.465030
C7	C9	1.524868
C7	H21	1.092653
C7	H22	1.091900
C8	H24	1.090539
C8	H23	1.088524
C9	C11	1.523866
C9	H26	1.094388
C9	H25	1.093541
C10	C14	1.393440
C10	C13	1.388606
C11	C15	1.521904
C11	H27	1.093540
C11	H28	1.092562
C13	C16	1.387236
C13	H29	1.082386
C14	C17	1.383112
C14	H30	1.083252
C15	H32	1.091193
C15	H33	1.091150
C15	H31	1.089660
C16	C19	1.383177
C16	H34	1.081035
C17	C19	1.386687
C17	H35	1.081045
C18	H36	1.079118
C20	H37	1.078560

Total SCF energy

	Value	Units
Total Energy	-1261.08564642	Eh
Nuclear Repulsion	1624.31362960	Eh
Electronic Energy	-2885.39927602	Eh
One Electron Energy	-4945.53648569	Eh
Two Electron Energy	2060.13720967	Eh
Potential Energy	-2518.01302738	Eh
Kinetic Energy	1256.92738096	Eh
Virial Ratio	2.00330828
Dispersion correction	-0.019651379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.28670	-20.71177	-0.42507
y	-7.82768	8.94472	1.11704
z	-7.72912	7.02802	-0.70109
μ [Debye]			3.52202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08564642	Eh
Final Single Point Energy	-1261.1052978
Nuclear Repulsion	1624.3136296	Eh
Dispersion correction	-0.019651379	Eh

Report data

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