diniconazole_E_CONF2_water

Title:	diniconazole_E_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465426
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_CONF2_water
Cl	1.023009	-0.055369	2.608877
Cl	5.535680	0.367576	-0.241070
O	-2.031750	1.422696	1.171820
N	-2.541046	-1.089042	0.003693
N	-3.592286	-0.706285	0.739809
N	-4.245252	-2.358383	-0.519284
C	-1.640441	1.701995	-1.270186
C	-1.233872	1.034238	0.068842
C	-0.703077	1.192386	-2.363873
C	-1.429808	3.212266	-1.112993
C	-3.092342	1.450004	-1.677193
C	-1.256616	-0.471554	0.062290
C	-0.206012	-1.284483	0.076436
C	1.199398	-0.840844	0.023776
C	-2.973021	-2.092421	-0.753450
C	1.860164	-0.283565	1.114568
C	1.926207	-1.034498	-1.147989
C	-4.605451	-1.476200	0.401570
C	3.191793	0.095537	1.044349
C	3.256128	-0.666546	-1.245886
C	3.874951	-0.099845	-0.143203
H	-0.190517	1.324422	0.239132
H	0.343860	1.377067	-2.114438
H	-0.823834	0.122702	-2.544421
H	-0.912472	1.707021	-3.302790
H	-0.424800	3.443055	-0.753395
H	-2.148585	3.673258	-0.431294
H	-1.557807	3.707184	-2.076644
H	-3.277406	0.420080	-1.986108
H	-3.335673	2.074653	-2.538600
H	-3.799426	1.711204	-0.888565
H	-0.363086	-2.358902	0.079216
H	-2.096421	2.383880	1.203247
H	-2.336582	-2.587460	-1.469521
H	1.435244	-1.475450	-2.005671
H	-5.582863	-1.368512	0.843163
H	3.683781	0.530822	1.902931
H	3.796215	-0.820737	-2.169526
H	-3.520325	0.112366	1.345754

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	1.727964
Cl2	C21	1.728028
O3	C8	1.415652
O3	H33	0.963870
N4	C12	1.426354
N4	C15	1.329149
N4	N5	1.339207
N5	H39	1.021047
N5	C18	1.316692
N6	C15	1.320659
N6	C18	1.325127
C7	C8	1.550546
C7	C10	1.532969
C7	C11	1.528781
C7	C9	1.527908
C8	H22	1.096264
C8	C12	1.505978
C9	H23	1.091972
C9	H25	1.090991
C9	H24	1.091514
C10	H27	1.092642
C10	H28	1.090849
C10	H26	1.092069
C11	H29	1.091064
C11	H30	1.091521
C11	H31	1.090930
C12	C13	1.328466
C13	C14	1.474709
C13	H32	1.085844
C14	C16	1.391761
C14	C17	1.392403
C15	H34	1.078367
C16	C19	1.386321
C17	C20	1.383352
C17	H35	1.082175
C18	H36	1.077931
C19	H37	1.081059
C19	C21	1.383893
C20	C21	1.385641
C20	H38	1.081009

Solvation input


CPCM Dielectric	-0.10968746Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1742.23136525	Eh
Nuclear Repulsion	2012.93756997	Eh
Electronic Energy	-3755.16893521	Eh
One Electron Energy	-6364.91766442	Eh
Two Electron Energy	2609.74872921	Eh
Potential Energy	-3479.46638306	Eh
Kinetic Energy	1737.23501781	Eh
Virial Ratio	2.00287603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.19014	24.33049	-4.85965
y	12.91003	-13.27806	-0.36803
z	-19.05247	18.56847	-0.48399
μ [Debye]			12.44855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23136525	Eh
Dispersion correction	-0.023906	Eh
Final Single Point Energy	-1742.25527125	Eh
CPCM Dielectric	-0.10968746	Eh
Nuclear Repulsion	2012.93756997	Eh

Report data

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