diniconazole_E_CONF4_octanol

Title:	diniconazole_E_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465423
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_CONF4_octanol
Cl	-1.409004	2.261824	1.998409
Cl	-5.568920	-0.520763	0.101332
O	1.973281	-1.596756	1.396596
N	2.572430	0.723410	-0.124403
N	3.539098	0.551989	0.786888
N	4.250248	2.022999	-0.646344
C	2.012211	-2.262211	-0.994316
C	1.346275	-1.429220	0.135714
C	1.350212	-1.938754	-2.332148
C	1.760460	-3.743291	-0.682647
C	3.522347	-2.045574	-1.117842
C	1.303782	0.064842	-0.057970
C	0.242845	0.873482	-0.070499
C	-1.170241	0.485114	-0.029667
C	3.035704	1.626792	-0.981919
C	-2.032915	1.102880	0.879573
C	-1.724198	-0.441777	-0.909042
C	4.541522	1.337814	0.448286
C	-3.381841	0.800422	0.934665
C	-3.069994	-0.762221	-0.878199
C	-3.887298	-0.137269	0.048257
H	0.301982	-1.758121	0.193081
H	0.298353	-2.228407	-2.345210
H	1.416386	-0.879472	-2.588840
H	1.841655	-2.495728	-3.131709
H	2.309911	-4.096257	0.193688
H	2.088877	-4.361376	-1.519710
H	0.699868	-3.947388	-0.520063
H	4.047625	-2.161967	-0.168796
H	3.784951	-1.077443	-1.546401
H	3.934445	-2.795748	-1.795894
H	0.430732	1.942591	-0.084262
H	2.130973	-2.533295	1.566246
H	2.460410	1.954613	-1.833909
H	-1.096498	-0.904248	-1.656128
H	5.458028	1.385791	1.014390
H	-4.024004	1.286958	1.656102
H	-3.470819	-1.482377	-1.577833
H	3.426448	-0.137148	1.530806

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	1.727487
Cl2	C21	1.725612
O3	H33	0.964756
O3	C8	1.418107
N4	N5	1.339509
N4	C15	1.328930
N4	C12	1.430941
N5	C18	1.317963
N5	H39	1.020301
N6	C15	1.320874
N6	C18	1.323833
C7	C10	1.534312
C7	C11	1.530588
C7	C9	1.527305
C7	C8	1.553806
C8	H22	1.096364
C8	C12	1.507163
C9	H24	1.091947
C9	H23	1.091090
C9	H25	1.091345
C10	H26	1.092906
C10	H27	1.091128
C10	H28	1.092220
C11	H31	1.091943
C11	H29	1.090941
C11	H30	1.090826
C12	C13	1.334033
C13	H32	1.085580
C13	C14	1.466052
C14	C17	1.392586
C14	C16	1.397340
C15	H34	1.079035
C16	C19	1.383516
C17	C20	1.383764
C17	H35	1.079826
C18	H36	1.078313
C19	C21	1.385810
C19	H37	1.081463
C20	H38	1.081098
C20	C21	1.384511

Solvation input


CPCM Dielectric	-0.09755953Eh
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	-1742.23609440	Eh
Nuclear Repulsion	1977.66600297	Eh
Electronic Energy	-3719.90209738	Eh
One Electron Energy	-6294.36140003	Eh
Two Electron Energy	2574.45930265	Eh
Potential Energy	-3479.44205759	Eh
Kinetic Energy	1737.20596319	Eh
Virial Ratio	2.00289553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.80342	-29.01654	4.78688
y	-24.26835	23.51931	-0.74904
z	-15.36907	15.13477	-0.23430
μ [Debye]			12.32974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.2360944	Eh
Dispersion correction	-0.02272386	Eh
Final Single Point Energy	-1742.25881826	Eh
CPCM Dielectric	-0.09755953	Eh
Nuclear Repulsion	1977.66600297	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License