myclobutanil_CONF6_octanol

Title:	myclobutanil_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436160
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_CONF6_octanol
Cl	-3.409590	3.249932	0.639003
N	-0.471827	-2.331091	-0.458696
N	-0.068310	-2.601848	-1.703599
N	-2.294734	-2.380898	-1.633107
N	2.478126	-0.700695	2.875414
C	1.112091	-0.745418	0.646637
C	2.134672	-0.579400	-0.498202
C	0.455818	-2.159986	0.623991
C	2.869838	0.755557	-0.491701
C	0.017692	0.313585	0.657861
C	3.834262	0.907578	-1.665021
C	1.868128	-0.699641	1.900747
C	-0.509785	0.786151	-0.540868
C	-0.543206	0.762002	1.849096
C	5.004343	-0.065508	-1.639747
C	-1.562230	1.686733	-0.554348
C	-1.594930	1.665147	1.852893
C	-1.802121	-2.195373	-0.434457
C	-2.097969	2.121564	0.646680
C	-1.192987	-2.622907	-2.371419
H	1.624767	-0.720215	-1.452231
H	2.844764	-1.405941	-0.420180
H	-0.090276	-2.323277	1.552088
H	1.227376	-2.925395	0.551183
H	3.424966	0.874673	0.444552
H	2.147964	1.575315	-0.523032
H	4.221481	1.929487	-1.660135
H	3.283765	0.798423	-2.604575
H	-0.107175	0.465577	-1.492620
H	-0.167893	0.415070	2.803919
H	5.696996	0.134164	-2.458654
H	4.684223	-1.103835	-1.739294
H	5.566839	0.018044	-0.707337
H	-1.955482	2.041471	-1.497154
H	-2.010862	2.005140	2.791359
H	-2.354279	-1.975549	0.466127
H	-1.221983	-2.826285	-3.430651

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	1.730209
N2	C18	1.337419
N2	N3	1.336383
N2	C8	1.435971
N3	C20	1.308176
N4	C20	1.348154
N4	C18	1.309141
N5	C12	1.149815
C6	C10	1.522932
C6	C12	1.465087
C6	C8	1.559554
C6	C7	1.543985
C7	H22	1.092469
C7	H21	1.090873
C7	C9	1.524015
C8	H24	1.089245
C8	H23	1.089150
C9	H25	1.094955
C9	H26	1.092743
C9	C11	1.526402
C10	C14	1.390944
C10	C13	1.392301
C11	C15	1.522046
C11	H27	1.092822
C11	H28	1.094406
C13	H29	1.081986
C13	C16	1.385233
C14	C17	1.386293
C14	H30	1.083009
C15	H33	1.092141
C15	H31	1.090984
C15	H32	1.091105
C16	C19	1.385122
C16	H34	1.081374
C17	C19	1.384310
C17	H35	1.081348
C18	H36	1.079005
C20	H37	1.078970

Solvation input


CPCM Dielectric	-0.02633021Eh
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	-1261.11216250	Eh
Nuclear Repulsion	1650.44325972	Eh
Electronic Energy	-2911.55542222	Eh
One Electron Energy	-4997.54798916	Eh
Two Electron Energy	2085.99256695	Eh
Potential Energy	-2518.03258821	Eh
Kinetic Energy	1256.92042572	Eh
Virial Ratio	2.00333493
Dispersion correction	-0.020271271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.87546	-29.70999	0.16547
y	-7.19550	6.99244	-0.20306
z	-9.66485	9.33504	-0.32981
μ [Debye]			1.07054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1121625	Eh
Final Single Point Energy	-1261.13243377
CPCM Dielectric	-0.02633021	Eh
Nuclear Repulsion	1650.44325972	Eh
Dispersion correction	-0.020271271	Eh

Report data

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