myclobutanil_CONF23_octanol

Title:	myclobutanil_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207606
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_CONF23_octanol
Cl	-3.548268	3.308860	0.245526
N	-0.394594	-2.232778	-0.618096
N	-1.500061	-1.886840	-1.281948
N	-1.979926	-3.388510	0.305866
N	1.757764	-1.463188	2.368505
C	1.190025	-0.424475	0.037108
C	2.445923	0.336151	-0.456878
C	0.872343	-1.611683	-0.906914
C	3.721064	-0.493007	-0.563100
C	-0.002725	0.518855	0.129658
C	4.918148	0.332112	-1.032120
C	1.494888	-0.988649	1.354589
C	-0.437923	1.168862	-1.022885
C	-0.690053	0.744272	1.314510
C	5.371153	1.394932	-0.041604
C	-1.521932	2.027509	-0.995487
C	-1.780869	1.601789	1.359362
C	-0.695996	-3.129415	0.327090
C	-2.188655	2.237964	0.201943
C	-2.422621	-2.603406	-0.695990
H	2.594517	1.182604	0.216249
H	2.209421	0.756721	-1.437382
H	1.653475	-2.367376	-0.846488
H	0.839419	-1.257322	-1.935625
H	3.574487	-1.317354	-1.265916
H	3.961218	-0.948884	0.402958
H	4.684995	0.798429	-1.994173
H	5.749067	-0.351233	-1.223192
H	0.059726	1.011575	-1.971132
H	-0.393852	0.258169	2.234939
H	5.598153	0.957006	0.932776
H	4.620221	2.171100	0.113312
H	6.275269	1.894237	-0.393077
H	-1.843541	2.520582	-1.902507
H	-2.299823	1.762765	2.294308
H	0.038663	-3.564652	0.986160
H	-3.455211	-2.564355	-1.006237

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	1.731261
N2	C8	1.440244
N2	C18	1.337228
N2	N3	1.335077
N3	C20	1.306878
N4	C20	1.347621
N4	C18	1.309984
N5	C12	1.149920
C6	C8	1.549697
C6	C7	1.549146
C6	C10	1.523512
C6	C12	1.465261
C7	C9	1.524720
C7	H22	1.092795
C7	H21	1.091633
C8	H24	1.088532
C8	H23	1.088527
C9	C11	1.527682
C9	H26	1.094882
C9	H25	1.093153
C10	C13	1.392933
C10	C14	1.388203
C11	C15	1.521815
C11	H27	1.094238
C11	H28	1.092655
C13	C16	1.383149
C13	H29	1.082389
C14	C17	1.388246
C14	H30	1.082230
C15	H31	1.092119
C15	H32	1.091025
C15	H33	1.090992
C16	C19	1.386596
C16	H34	1.081313
C17	C19	1.382254
C17	H35	1.081365
C18	H36	1.078670
C20	H37	1.078898

Solvation input


CPCM Dielectric	-0.02797084Eh
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	-1261.11130799	Eh
Nuclear Repulsion	1636.27463928	Eh
Electronic Energy	-2897.38594727	Eh
One Electron Energy	-4969.61331714	Eh
Two Electron Energy	2072.22736987	Eh
Potential Energy	-2518.03876388	Eh
Kinetic Energy	1256.92745589	Eh
Virial Ratio	2.00332863
Dispersion correction	-0.019412690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.41815	-34.45083	1.96731
y	-3.90828	4.54186	0.63358
z	-6.74083	4.95652	-1.78431
μ [Debye]			6.94032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11130799	Eh
Final Single Point Energy	-1261.13072068
CPCM Dielectric	-0.02797084	Eh
Nuclear Repulsion	1636.27463928	Eh
Dispersion correction	-0.019412690	Eh

Report data

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