myclobutanil_CONF80_gas

Title:	myclobutanil_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207623
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_CONF80_gas
Cl	-3.610904	3.235494	0.445846
N	-0.322819	-2.054328	-0.928874
N	-0.423907	-3.206805	-0.258994
N	-2.432998	-2.562069	-1.017036
N	1.500382	-1.787894	2.369857
C	1.193904	-0.406887	0.171557
C	2.518932	0.360510	-0.055214
C	0.931711	-1.365593	-1.018478
C	3.781734	-0.494101	-0.097502
C	0.009747	0.544619	0.300391
C	5.053123	0.344888	-0.207539
C	1.342386	-1.194821	1.398280
C	-0.964984	0.376076	1.276093
C	-0.165517	1.562463	-0.633726
C	5.158893	1.153097	-1.494186
C	-2.078637	1.199797	1.327593
C	-1.272016	2.393346	-0.594054
C	-1.536609	-1.679655	-1.367794
C	-2.228186	2.206995	0.391430
C	-1.703331	-3.473342	-0.337508
H	2.609417	1.106461	0.738497
H	2.427304	0.918209	-0.989310
H	1.716281	-2.116133	-1.091047
H	0.942210	-0.776698	-1.937033
H	3.748170	-1.189007	-0.942213
H	3.842067	-1.108348	0.803784
H	5.912184	-0.325613	-0.135222
H	5.121478	1.013542	0.655405
H	-0.872219	-0.411077	2.012394
H	0.561742	1.726525	-1.418246
H	4.399378	1.933331	-1.557361
H	5.051226	0.513736	-2.372788
H	6.127630	1.646978	-1.567892
H	-2.827661	1.049502	2.091988
H	-1.388686	3.180829	-1.325166
H	-1.710764	-0.773013	-1.927265
H	-2.126328	-4.361665	0.103995

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	1.724146
N2	C8	1.433956
N2	C18	1.343993
N2	N3	1.336847
N3	C20	1.309249
N4	C20	1.350774
N4	C18	1.305833
N5	C12	1.149200
C6	C8	1.550499
C6	C7	1.547909
C6	C10	1.524529
C6	C12	1.465516
C7	C9	1.525391
C7	H21	1.092981
C7	H22	1.091769
C8	H24	1.091169
C8	H23	1.088176
C9	C11	1.527233
C9	H25	1.094330
C9	H26	1.092363
C10	C14	1.392587
C10	C13	1.389425
C11	C15	1.523105
C11	H28	1.093820
C11	H27	1.092148
C13	C16	1.386143
C13	H29	1.081829
C14	C17	1.384298
C14	H30	1.082263
C15	H32	1.091932
C15	H31	1.090697
C15	H33	1.089863
C16	C19	1.383190
C16	H34	1.080706
C17	C19	1.385701
C17	H35	1.080864
C18	H36	1.079508
C20	H37	1.078410

Total SCF energy

	Value	Units
Total Energy	-1261.08277756	Eh
Nuclear Repulsion	1637.62754592	Eh
Electronic Energy	-2898.71032348	Eh
One Electron Energy	-4972.22885592	Eh
Two Electron Energy	2073.51853244	Eh
Potential Energy	-2518.01875767	Eh
Kinetic Energy	1256.93598011	Eh
Virial Ratio	2.00329913
Dispersion correction	-0.019724238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.15242	-34.94011	1.21231
y	-2.51746	3.80218	1.28472
z	-8.80053	7.45447	-1.34606
μ [Debye]			5.64489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08277756	Eh
Final Single Point Energy	-1261.1025018
Nuclear Repulsion	1637.62754592	Eh
Dispersion correction	-0.019724238	Eh

Report data

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