diniconazole_E_CONF3_octanol

Title:	diniconazole_E_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465422
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_E_CONF3_octanol
Cl	-1.048009	0.019948	2.562382
Cl	-5.531635	-0.044129	-0.365056
O	1.873786	-1.683731	1.028655
N	2.603084	0.946037	0.123898
N	3.561505	0.424139	0.899875
N	4.403017	2.166720	-0.088622
C	1.627452	-1.717694	-1.382090
C	1.165834	-1.091582	-0.047847
C	1.242915	-3.200227	-1.344594
C	3.132483	-1.605724	-1.633016
C	0.869869	-1.040596	-2.523174
C	1.281809	0.412994	0.052615
C	0.281111	1.284965	0.120228
C	-1.145436	0.925051	0.010551
C	3.147830	2.006912	-0.465010
C	-1.850978	0.353212	1.065387
C	-1.843081	1.210864	-1.159440
C	4.637637	1.170123	0.750617
C	-3.197821	0.045798	0.962295
C	-3.189424	0.919437	-1.288693
C	-3.853282	0.332716	-0.223040
H	0.098342	-1.319735	0.033262
H	0.174702	-3.332927	-1.158164
H	1.467898	-3.669612	-2.303851
H	1.788389	-3.751122	-0.577975
H	3.463803	-0.581203	-1.809744
H	3.385575	-2.164621	-2.536086
H	3.729603	-2.030997	-0.824837
H	-0.211746	-1.098331	-2.381654
H	1.100746	-1.533821	-3.468896
H	1.139124	0.011640	-2.635346
H	0.497268	2.341716	0.245210
H	1.324468	-1.653592	1.820749
H	2.602870	2.621192	-1.164678
H	-1.319066	1.668535	-1.988547
H	5.564595	0.962701	1.261278
H	-3.723791	-0.404977	1.792563
H	-3.708946	1.148288	-2.208884
H	3.386122	-0.452934	1.396301

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.731132
Cl2	C21	1.725992
O3	C8	1.417989
O3	H33	0.964402
N4	N5	1.339063
N4	C15	1.330044
N4	C12	1.426529
N5	C18	1.317889
N5	H39	1.022964
N6	C15	1.320114
N6	C18	1.323848
C7	C8	1.544445
C7	C9	1.532051
C7	C10	1.529908
C7	C11	1.527896
C8	C12	1.512380
C8	H22	1.094610
C9	H25	1.090290
C9	H24	1.091382
C9	H23	1.092449
C10	H26	1.091169
C10	H27	1.091768
C10	H28	1.091129
C11	H30	1.091314
C11	H29	1.092361
C11	H31	1.091916
C12	C13	1.329023
C13	H32	1.085849
C13	C14	1.475332
C14	C16	1.391930
C14	C17	1.391861
C15	H34	1.078822
C16	C19	1.385322
C17	H35	1.082346
C17	C20	1.383573
C18	H36	1.078448
C19	C21	1.384547
C19	H37	1.081290
C20	C21	1.385845
C20	H38	1.081216

Solvation input


CPCM Dielectric	-0.09709737Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1742.23660934	Eh
Nuclear Repulsion	2010.59199387	Eh
Electronic Energy	-3752.82860321	Eh
One Electron Energy	-6359.91442253	Eh
Two Electron Energy	2607.08581932	Eh
Potential Energy	-3479.46042277	Eh
Kinetic Energy	1737.22381344	Eh
Virial Ratio	2.00288552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.68224	-24.49432	4.18792
y	-12.76290	13.63939	0.87649
z	-18.65573	18.98125	0.32552
μ [Debye]			10.90692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23660934	Eh
Dispersion correction	-0.02388606	Eh
Final Single Point Energy	-1742.26049539	Eh
CPCM Dielectric	-0.09709737	Eh
Nuclear Repulsion	2010.59199387	Eh

Report data

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