myclobutanil_CONF51_gas

Title:	myclobutanil_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207633
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_CONF51_gas
Cl	-2.665226	3.616308	0.276828
N	-0.819877	-2.444003	-0.660347
N	-0.892281	-3.448734	0.219091
N	-2.912417	-2.523210	-0.082264
N	1.879294	-2.050295	1.915463
C	1.187526	-0.981549	-0.367113
C	2.506507	-0.639783	-1.102218
C	0.440038	-2.045712	-1.215430
C	3.537257	0.182035	-0.333299
C	0.259490	0.208307	-0.164587
C	3.145662	1.614452	0.012462
C	1.547491	-1.585141	0.918197
C	-0.386876	0.439782	1.042972
C	-0.032833	1.045526	-1.238129
C	4.307133	2.383062	0.626841
C	-1.285703	1.485584	1.186238
C	-0.928005	2.093055	-1.110764
C	-2.037404	-1.897366	-0.822242
C	-1.551516	2.311029	0.108281
C	-2.162205	-3.461077	0.536573
H	2.259375	-0.138463	-2.041223
H	2.971908	-1.588006	-1.385727
H	1.054417	-2.938465	-1.323258
H	0.270483	-1.632441	-2.210555
H	4.440032	0.206387	-0.950832
H	3.822597	-0.349928	0.578433
H	2.304256	1.623655	0.707335
H	2.796825	2.130374	-0.887411
H	-0.196825	-0.197439	1.896748
H	0.441579	0.897015	-2.200163
H	4.019579	3.404661	0.873706
H	5.158099	2.435561	-0.054689
H	4.651860	1.907818	1.546618
H	-1.778877	1.649545	2.134113
H	-1.137308	2.737409	-1.953384
H	-2.228847	-1.060316	-1.476755
H	-2.565179	-4.175661	1.236884

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	1.724097
N2	C8	1.433227
N2	C18	1.344394
N2	N3	1.337213
N3	C20	1.309066
N4	C20	1.351063
N4	C18	1.305717
N5	C12	1.149348
C6	C8	1.552682
C6	C7	1.548191
C6	C10	1.522506
C6	C12	1.464896
C7	C9	1.526128
C7	H22	1.093665
C7	H21	1.092761
C8	H24	1.090787
C8	H23	1.089081
C9	C11	1.524702
C9	H25	1.094049
C9	H26	1.093462
C10	C14	1.392437
C10	C13	1.389089
C11	C15	1.522248
C11	H28	1.094365
C11	H27	1.091282
C13	C16	1.386404
C13	H29	1.082175
C14	C17	1.383789
C14	H30	1.082881
C15	H32	1.091505
C15	H33	1.091184
C15	H31	1.089630
C16	C19	1.383477
C16	H34	1.081005
C17	C19	1.386488
C17	H35	1.081207
C18	H36	1.079671
C20	H37	1.078635

Total SCF energy

	Value	Units
Total Energy	-1261.08212975	Eh
Nuclear Repulsion	1666.03656960	Eh
Electronic Energy	-2927.11869935	Eh
One Electron Energy	-5029.12907180	Eh
Two Electron Energy	2102.01037245	Eh
Potential Energy	-2518.01614518	Eh
Kinetic Energy	1256.93401543	Eh
Virial Ratio	2.00330018
Dispersion correction	-0.020957552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.41349	-27.57115	0.84234
y	-0.32361	1.26637	0.94276
z	-5.56731	3.82877	-1.73853
μ [Debye]			5.46388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08212975	Eh
Final Single Point Energy	-1261.1030873
Nuclear Repulsion	1666.0365696	Eh
Dispersion correction	-0.020957552	Eh

Report data

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