myclobutanil_CONF21_octanol

Title:	myclobutanil_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436172
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_CONF21_octanol
Cl	-3.000796	3.520211	0.381521
N	-0.742865	-2.418096	-0.759385
N	-0.813012	-3.428320	0.111453
N	-2.863056	-2.685823	-0.394677
N	1.691945	-2.032971	2.038627
C	1.116346	-0.848241	-0.219234
C	2.462801	-0.361122	-0.801621
C	0.523109	-1.894684	-1.194685
C	3.171077	0.694363	0.034627
C	0.111200	0.276198	-0.016027
C	4.497848	1.115439	-0.585876
C	1.412222	-1.512887	1.052469
C	-0.650638	0.391893	1.139849
C	-0.115466	1.179144	-1.053008
C	5.212025	2.179535	0.232924
C	-1.609140	1.386771	1.270316
C	-1.067465	2.177597	-0.938209
C	-1.972942	-1.980091	-1.046141
C	-1.809876	2.274049	0.228720
C	-2.100720	-3.555003	0.298884
H	2.279219	0.021633	-1.808341
H	3.110818	-1.232953	-0.926194
H	1.214304	-2.725379	-1.327010
H	0.384448	-1.420486	-2.165099
H	3.352531	0.313176	1.044522
H	2.531143	1.574017	0.148167
H	4.323258	1.490324	-1.598917
H	5.144499	0.239280	-0.692168
H	-0.515634	-0.293339	1.966933
H	0.448509	1.119664	-1.975451
H	6.158893	2.467091	-0.226274
H	5.431817	1.825292	1.242042
H	4.605921	3.082924	0.327078
H	-2.190009	1.458310	2.179678
H	-1.223940	2.870722	-1.753539
H	-2.164509	-1.167672	-1.729902
H	-2.508318	-4.307538	0.956139

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	1.730479
N2	C18	1.336850
N2	N3	1.335602
N2	C8	1.437406
N3	C20	1.307429
N4	C20	1.348205
N4	C18	1.309491
N5	C12	1.149452
C6	C7	1.545769
C6	C12	1.465103
C6	C8	1.548702
C6	C10	1.521833
C7	H21	1.092561
C7	H22	1.093405
C7	C9	1.521517
C8	H23	1.088722
C8	H24	1.088942
C9	H25	1.094585
C9	H26	1.093708
C9	C11	1.524024
C10	C14	1.393563
C10	C13	1.389184
C11	H27	1.094199
C11	C15	1.520784
C11	H28	1.094125
C13	C16	1.387635
C13	H29	1.082514
C14	H30	1.082824
C14	C17	1.384337
C15	H32	1.091841
C15	H33	1.091943
C15	H31	1.090922
C16	H34	1.081418
C16	C19	1.382924
C17	H35	1.081513
C17	C19	1.386434
C18	H36	1.079005
C20	H37	1.079087

Solvation input


CPCM Dielectric	-0.03221966Eh
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	-1261.11477244	Eh
Nuclear Repulsion	1638.90185752	Eh
Electronic Energy	-2900.01662996	Eh
One Electron Energy	-4974.70028046	Eh
Two Electron Energy	2074.68365050	Eh
Potential Energy	-2518.04421747	Eh
Kinetic Energy	1256.92944503	Eh
Virial Ratio	2.00332980
Dispersion correction	-0.019573437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.70430	-31.41851	1.28578
y	0.17988	1.14066	1.32055
z	-6.54965	3.98166	-2.56799
μ [Debye]			8.03452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11477244	Eh
Final Single Point Energy	-1261.13434587
CPCM Dielectric	-0.03221966	Eh
Nuclear Repulsion	1638.90185752	Eh
Dispersion correction	-0.019573437	Eh

Report data

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