myclobutanil_CONF17_octanol

Title:	myclobutanil_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207613
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_CONF17_octanol
Cl	-3.952032	2.864363	0.657742
N	-0.072039	-2.009585	-0.514674
N	0.412289	-2.104741	-1.756652
N	-1.821039	-2.268171	-1.770546
N	2.354511	-0.096409	3.088061
C	1.197732	-0.282368	0.750087
C	2.217306	0.135511	-0.332190
C	0.776540	-1.776956	0.620739
C	3.588041	-0.522703	-0.219886
C	-0.063725	0.575608	0.741512
C	4.490951	-0.189596	-1.405747
C	1.845657	-0.163606	2.059147
C	-0.842191	0.701244	1.888770
C	-0.516459	1.165527	-0.433862
C	4.071751	-0.855107	-2.708833
C	-2.035574	1.404735	1.873239
C	-1.711137	1.868568	-0.466873
C	-1.405268	-2.101912	-0.540042
C	-2.462879	1.983476	0.689519
C	-0.671043	-2.258744	-2.473872
H	2.337487	1.220633	-0.284972
H	1.781499	-0.094114	-1.303460
H	0.225208	-2.081184	1.509289
H	1.651319	-2.419826	0.543245
H	3.494104	-1.610493	-0.146826
H	4.077969	-0.193564	0.700063
H	5.509729	-0.501006	-1.161991
H	4.532619	0.895903	-1.538608
H	-0.529225	0.252030	2.823533
H	0.050536	1.090661	-1.351149
H	4.057618	-1.942190	-2.608359
H	4.766646	-0.609185	-3.513283
H	3.078147	-0.546864	-3.037002
H	-2.620821	1.495680	2.778049
H	-2.045295	2.318038	-1.391895
H	-2.014118	-2.050360	0.349182
H	-0.630761	-2.376741	-3.545626

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	1.730476
N2	C8	1.436442
N2	C18	1.336663
N2	N3	1.336465
N3	C20	1.308331
N4	C20	1.348053
N4	C18	1.309446
N5	C12	1.149831
C6	C8	1.558181
C6	C7	1.544499
C6	C10	1.525605
C6	C12	1.465452
C7	C9	1.524720
C7	H21	1.092778
C7	H22	1.089046
C8	H23	1.089056
C8	H24	1.088359
C9	C11	1.527244
C9	H25	1.094280
C9	H26	1.093009
C10	C13	1.392119
C10	C14	1.390855
C11	C15	1.522060
C11	H28	1.094393
C11	H27	1.092841
C13	C16	1.385389
C13	H29	1.083293
C14	C17	1.386583
C14	H30	1.080973
C15	H31	1.091808
C15	H32	1.091099
C15	H33	1.090852
C16	C19	1.385180
C16	H34	1.081419
C17	C19	1.384038
C17	H35	1.081365
C18	H36	1.078923
C20	H37	1.078982

Solvation input


CPCM Dielectric	-0.02621571Eh
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	-1261.11066919	Eh
Nuclear Repulsion	1653.21138651	Eh
Electronic Energy	-2914.32205570	Eh
One Electron Energy	-5003.12303570	Eh
Two Electron Energy	2088.80098000	Eh
Potential Energy	-2518.03397511	Eh
Kinetic Energy	1256.92330592	Eh
Virial Ratio	2.00333144
Dispersion correction	-0.020537792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.22070	-30.85778	0.36292
y	-10.58005	10.26685	-0.31320
z	-11.33571	10.97126	-0.36445
μ [Debye]			1.53063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11066919	Eh
Final Single Point Energy	-1261.13120698
CPCM Dielectric	-0.02621571	Eh
Nuclear Repulsion	1653.21138651	Eh
Dispersion correction	-0.020537792	Eh

Report data

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