myclobutanil_CONF51_octanol

Title:	myclobutanil_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436162
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF51_octanol
Cl	-2.647185	3.625592	0.308390
N	-0.816308	-2.447050	-0.675017
N	-0.887957	-3.385641	0.271998
N	-2.916392	-2.534457	-0.142790
N	1.867936	-2.077659	1.902819
C	1.183336	-0.987778	-0.371794
C	2.504455	-0.637454	-1.100400
C	0.447283	-2.048144	-1.231507
C	3.529838	0.185309	-0.326808
C	0.252433	0.197925	-0.156266
C	3.140158	1.617367	0.021537
C	1.541540	-1.602539	0.908345
C	-0.368112	0.443784	1.062069
C	-0.055717	1.023849	-1.234629
C	4.302865	2.385102	0.632594
C	-1.259041	1.496362	1.214113
C	-0.943017	2.077654	-1.100153
C	-2.032544	-1.942628	-0.907007
C	-1.538605	2.308540	0.130077
C	-2.163350	-3.404777	0.559218
H	2.253217	-0.134951	-2.036734
H	2.973024	-1.582610	-1.386149
H	1.066012	-2.936082	-1.351022
H	0.272650	-1.630634	-2.222240
H	4.430337	0.212153	-0.947725
H	3.822092	-0.346740	0.583966
H	2.301409	1.628613	0.720699
H	2.791988	2.133171	-0.878358
H	-0.167679	-0.177656	1.925269
H	0.393874	0.861957	-2.205818
H	4.017595	3.409214	0.877833
H	5.153432	2.436148	-0.050418
H	4.649942	1.913332	1.554197
H	-1.726905	1.670684	2.173298
H	-1.163440	2.709541	-1.949657
H	-2.219966	-1.168118	-1.634368
H	-2.569169	-4.077401	1.298848

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	1.730714
N2	C18	1.336971
N2	N3	1.335262
N2	C8	1.437174
N3	C20	1.307474
N4	C20	1.348089
N4	C18	1.309762
N5	C12	1.149457
C6	C7	1.548854
C6	C12	1.464581
C6	C8	1.550889
C6	C10	1.522801
C7	C9	1.525383
C7	H21	1.091948
C7	H22	1.092945
C8	H23	1.088827
C8	H24	1.089203
C9	H25	1.094147
C9	C11	1.524462
C9	H26	1.094531
C10	C14	1.392829
C10	C13	1.389195
C11	C15	1.521412
C11	H28	1.094115
C11	H27	1.091995
C13	C16	1.387369
C13	H29	1.082347
C14	H30	1.082381
C14	C17	1.384157
C15	H31	1.091021
C15	H33	1.091962
C15	H32	1.092051
C16	H34	1.081351
C16	C19	1.383085
C17	H35	1.081446
C17	C19	1.386182
C18	H36	1.078910
C20	H37	1.078965

Solvation input


CPCM Dielectric	-0.03224812Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.11113312	Eh
Nuclear Repulsion	1666.43238171	Eh
Electronic Energy	-2927.54351484	Eh
One Electron Energy	-5029.86128935	Eh
Two Electron Energy	2102.31777451	Eh
Potential Energy	-2518.04288241	Eh
Kinetic Energy	1256.93174929	Eh
Virial Ratio	2.00332507
Dispersion correction	-0.020906775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.36024	-27.20178	1.15846
y	-0.33581	1.41523	1.07942
z	-5.67107	2.93884	-2.73223
μ [Debye]			8.02671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11113312	Eh
Final Single Point Energy	-1261.1320399
CPCM Dielectric	-0.03224812	Eh
Nuclear Repulsion	1666.43238171	Eh
Dispersion correction	-0.020906775	Eh

Report data

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