diniconazole_Z_CONF12_octanol

Title:	diniconazole_Z_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466479
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_Z_CONF12_octanol
Cl	1.197780	0.926718	2.056040
Cl	5.337254	-0.344750	-1.074752
O	-2.782572	-1.815147	1.557738
N	-1.219997	1.090007	0.176138
N	-0.472312	1.510167	-0.861483
N	-1.164978	3.195745	0.324545
C	-3.706542	-0.951830	-0.564795
C	-2.861256	-0.695360	0.717035
C	-3.761051	0.317052	-1.417279
C	-5.135306	-1.295813	-0.131786
C	-3.139166	-2.098747	-1.396368
C	-1.433550	-0.296004	0.419361
C	-0.419263	-1.153335	0.344943
C	0.996293	-0.898396	0.048319
C	-1.642211	2.105965	0.902602
C	1.811386	0.008490	0.722831
C	1.589739	-1.661089	-0.959127
C	-0.447209	2.797728	-0.755767
C	3.144232	0.188186	0.386762
C	2.913697	-1.500807	-1.319230
C	3.680160	-0.564932	-0.643047
H	-3.350463	0.139779	1.242898
H	-2.800839	0.561423	-1.874369
H	-4.467329	0.179468	-2.237744
H	-4.100672	1.183640	-0.843994
H	-5.784403	-1.365849	-1.006061
H	-5.555044	-0.529954	0.525388
H	-5.205647	-2.257863	0.380638
H	-2.148427	-1.869530	-1.792540
H	-3.788972	-2.293030	-2.251904
H	-3.069259	-3.026932	-0.827368
H	-0.674706	-2.199645	0.462298
H	-3.673202	-2.093950	1.795865
H	-2.238518	2.062389	1.799347
H	0.988949	-2.393901	-1.482643
H	0.057159	3.472578	-1.426963
H	3.754441	0.898689	0.927476
H	3.337914	-2.099166	-2.113546
H	-1.311266	4.147976	0.642842

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	1.731214
Cl2	C21	1.726502
O3	H33	0.963150
O3	C8	1.402461
N4	C12	1.423302
N4	N5	1.346189
N4	C15	1.318403
N5	C18	1.292138
N6	H39	1.014622
N6	C18	1.356718
N6	C15	1.322695
C7	C9	1.529628
C7	C8	1.556719
C7	C10	1.532053
C7	C11	1.526056
C8	C12	1.512098
C8	H22	1.101505
C9	H23	1.091172
C9	H25	1.093148
C9	H24	1.091293
C10	H28	1.092276
C10	H26	1.091141
C10	H27	1.092977
C11	H31	1.090952
C11	H29	1.091355
C11	H30	1.091758
C12	C13	1.330163
C13	C14	1.468597
C13	H32	1.083415
C14	C16	1.393480
C14	C17	1.396004
C15	H34	1.077791
C16	C19	1.386258
C17	C20	1.381387
C17	H35	1.082604
C18	H36	1.077179
C19	H37	1.081453
C19	C21	1.383803
C20	H38	1.081171
C20	C21	1.385839

Solvation input


CPCM Dielectric	-0.10602266Eh
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	-1742.24396447	Eh
Nuclear Repulsion	2025.24807680	Eh
Electronic Energy	-3767.49204127	Eh
One Electron Energy	-6391.46877575	Eh
Two Electron Energy	2623.97673448	Eh
Potential Energy	-3479.47736763	Eh
Kinetic Energy	1737.23340316	Eh
Virial Ratio	2.00288422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-46.63526	42.53948	-4.09578
y	-7.65728	11.79572	4.13843
z	-8.99546	9.50496	0.50951
μ [Debye]			14.85629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.24396447	Eh
Dispersion correction	-0.02311413	Eh
Final Single Point Energy	-1742.2670786	Eh
CPCM Dielectric	-0.10602266	Eh
Nuclear Repulsion	2025.2480768	Eh

Report data

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