myclobutanil_CONF36_gas

Title:	myclobutanil_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207642
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_CONF36_gas
Cl	-2.008022	5.010174	0.717776
N	-0.281781	-2.885550	-0.732357
N	0.745356	-3.236214	-1.516549
N	-0.046879	-5.022536	-0.419905
N	-0.514517	-1.893474	2.685770
C	-0.020091	-0.684443	0.417720
C	1.518503	-0.651223	0.232208
C	-0.729603	-1.521856	-0.672300
C	1.995556	-0.030836	-1.072441
C	-0.576045	0.735192	0.478509
C	3.517708	0.037781	-1.132382
C	-0.296083	-1.349262	1.696649
C	-0.425603	1.478688	1.646455
C	-1.177659	1.349261	-0.613682
C	4.023594	0.646056	-2.431648
C	-0.859643	2.789288	1.727979
C	-1.621119	2.661927	-0.546447
C	-0.740617	-3.968215	-0.082470
C	-1.459027	3.378054	0.625624
C	0.850919	-4.522628	-1.294198
H	1.907375	-1.668377	0.315558
H	1.935784	-0.093992	1.075286
H	-0.552279	-1.091442	-1.654806
H	-1.805574	-1.511974	-0.493056
H	1.586125	0.976756	-1.188996
H	1.641418	-0.623140	-1.919766
H	3.928525	-0.968692	-1.014226
H	3.890145	0.620687	-0.284828
H	0.030590	1.030872	2.520752
H	-1.313436	0.823571	-1.548315
H	3.697156	0.063563	-3.294360
H	5.112460	0.685808	-2.455147
H	3.654496	1.664452	-2.563117
H	-0.736799	3.347220	2.645664
H	-2.089395	3.120997	-1.405824
H	-1.563473	-3.936052	0.614949
H	1.597366	-5.125656	-1.786775

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	1.724443
N2	C8	1.436598
N2	C18	1.343520
N2	N3	1.339004
N3	C20	1.309750
N4	C20	1.349199
N4	C18	1.306418
N5	C12	1.149887
C6	C7	1.550093
C6	C8	1.546871
C6	C10	1.525826
C6	C12	1.467588
C7	C9	1.521371
C7	H22	1.093348
C7	H21	1.092141
C8	H24	1.090844
C8	H23	1.087207
C9	C11	1.524876
C9	H25	1.093828
C9	H26	1.092793
C10	C13	1.392665
C10	C14	1.389929
C11	C15	1.521187
C11	H28	1.094000
C11	H27	1.093490
C13	C16	1.383007
C13	H29	1.083073
C14	C17	1.387180
C14	H30	1.080890
C15	H33	1.091168
C15	H31	1.090932
C15	H32	1.089845
C16	C19	1.386035
C16	H34	1.080983
C17	C19	1.383063
C17	H35	1.080998
C18	H36	1.079129
C20	H37	1.078637

Total SCF energy

	Value	Units
Total Energy	-1261.08597468	Eh
Nuclear Repulsion	1611.17001185	Eh
Electronic Energy	-2872.25598652	Eh
One Electron Energy	-4919.20251541	Eh
Two Electron Energy	2046.94652889	Eh
Potential Energy	-2518.01212227	Eh
Kinetic Energy	1256.92614760	Eh
Virial Ratio	2.00330952
Dispersion correction	-0.018906472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.49496	-22.42633	0.06863
y	-9.13735	10.31527	1.17792
z	-12.67661	11.69111	-0.98550
μ [Debye]			3.90762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08597468	Eh
Final Single Point Energy	-1261.10488115
Nuclear Repulsion	1611.17001185	Eh
Dispersion correction	-0.018906472	Eh

Report data

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