myclobutanil_CONF63_gas

Title:	myclobutanil_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207628
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_CONF63_gas
Cl	-1.897418	5.091207	0.612259
N	-0.386946	-2.865389	-0.726781
N	0.526168	-3.233805	-1.634431
N	-0.103901	-4.994367	-0.399431
N	-0.218063	-1.756381	2.669658
C	0.010456	-0.631495	0.317465
C	1.517287	-0.623508	-0.046440
C	-0.831003	-1.501739	-0.646013
C	1.843294	-0.014615	-1.402885
C	-0.525647	0.795302	0.386774
C	3.327473	-0.122829	-1.747165
C	-0.116915	-1.247553	1.643441
C	-0.263890	1.574431	1.510905
C	-1.218068	1.381348	-0.666745
C	4.248240	0.636949	-0.801672
C	-0.678625	2.891967	1.587498
C	-1.643637	2.699708	-0.603324
C	-0.750506	-3.932890	0.003471
C	-1.371032	3.451397	0.525294
C	0.664311	-4.514953	-1.399547
H	1.894758	-1.647899	-0.006056
H	2.033549	-0.074127	0.743876
H	-0.786087	-1.102119	-1.655775
H	-1.874345	-1.487168	-0.328275
H	1.540670	1.036070	-1.427179
H	1.280551	-0.528438	-2.185320
H	3.470334	0.253437	-2.762848
H	3.611880	-1.178352	-1.776055
H	0.266278	1.150776	2.354944
H	-1.441899	0.828682	-1.568127
H	3.965860	1.689234	-0.734910
H	5.281389	0.596484	-1.146492
H	4.234141	0.227255	0.208839
H	-0.468484	3.478075	2.471156
H	-2.183919	3.135337	-1.432142
H	-1.471816	-3.884997	0.804764
H	1.339870	-5.128554	-1.974460

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	1.724419
N2	C8	1.436402
N2	C18	1.343504
N2	N3	1.339155
N3	C20	1.309807
N4	C20	1.349155
N4	C18	1.306584
N5	C12	1.149895
C6	C7	1.550171
C6	C8	1.547148
C6	C10	1.525765
C6	C12	1.467639
C7	C9	1.522161
C7	H21	1.092471
C7	H22	1.092220
C8	H24	1.090748
C8	H23	1.086891
C9	C11	1.527425
C9	H25	1.093668
C9	H26	1.092199
C10	C13	1.392562
C10	C14	1.390251
C11	C15	1.522837
C11	H28	1.093550
C11	H27	1.092519
C13	C16	1.383392
C13	H29	1.083034
C14	C17	1.386796
C14	H30	1.080754
C15	H31	1.091558
C15	H33	1.090496
C15	H32	1.089924
C16	C19	1.385881
C16	H34	1.080987
C17	C19	1.383159
C17	H35	1.081026
C18	H36	1.079191
C20	H37	1.078615

Total SCF energy

	Value	Units
Total Energy	-1261.08472017	Eh
Nuclear Repulsion	1617.99016236	Eh
Electronic Energy	-2879.07488253	Eh
One Electron Energy	-4932.85072041	Eh
Two Electron Energy	2053.77583788	Eh
Potential Energy	-2518.00898383	Eh
Kinetic Energy	1256.92426366	Eh
Virial Ratio	2.00331003
Dispersion correction	-0.019335792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.87726	-21.91396	-0.03670
y	-9.78074	10.91872	1.13798
z	-10.28109	9.25107	-1.03002
μ [Debye]			3.90255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08472017	Eh
Final Single Point Energy	-1261.10405596
Nuclear Repulsion	1617.99016236	Eh
Dispersion correction	-0.019335792	Eh

Report data

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