diniconazole_E_CONF13_water

Title:	diniconazole_E_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209784
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF13_water
Cl	1.265897	-2.248187	-1.450988
Cl	5.468066	0.512143	0.400445
O	-2.030572	2.165945	1.205414
N	-2.675503	-0.619321	0.681170
N	-3.048871	-1.657952	-0.081935
N	-4.734129	-1.027667	1.257022
C	-1.591250	1.785652	-1.199305
C	-1.278068	1.416409	0.273878
C	-3.032354	1.476052	-1.612666
C	-0.631813	1.026922	-2.114809
C	-1.338507	3.288012	-1.365596
C	-1.371025	-0.061783	0.584105
C	-0.341304	-0.897544	0.702840
C	1.078411	-0.523866	0.617824
C	-3.695042	-0.260032	1.471954
C	1.918925	-1.109481	-0.326571
C	1.649837	0.381833	1.509987
C	-4.283640	-1.855757	0.296088
C	3.266640	-0.801402	-0.408365
C	2.992847	0.711419	1.453169
C	3.788789	0.115153	0.488799
H	-0.235738	1.702737	0.429476
H	-3.237530	0.407230	-1.662345
H	-3.780675	1.933192	-0.958788
H	-3.216488	1.879636	-2.609934
H	0.411191	1.234285	-1.864642
H	-0.784892	1.333189	-3.150959
H	-0.780404	-0.052205	-2.069091
H	-0.330549	3.562561	-1.044809
H	-2.046398	3.899253	-0.803574
H	-1.436610	3.567615	-2.416092
H	-0.548131	-1.951023	0.860099
H	-2.892749	2.379880	0.832498
H	-3.630933	0.521434	2.209386
H	1.031646	0.831201	2.275992
H	-4.885799	-2.637078	-0.139982
H	3.892792	-1.266249	-1.156910
H	3.408576	1.417777	2.157515

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	C16	1.728413
Cl2	C21	1.727825
O3	C8	1.412737
O3	H33	0.963423
N4	C12	1.421947
N4	N5	1.341822
N4	C15	1.339361
N5	C18	1.306401
N6	C18	1.346131
N6	C15	1.309642
C7	C8	1.550707
C7	C11	1.532520
C7	C9	1.530850
C7	C10	1.527854
C8	C12	1.513253
C8	H22	1.092083
C9	H24	1.093855
C9	H25	1.091480
C9	H23	1.089470
C10	H26	1.092447
C10	H27	1.091256
C10	H28	1.090268
C11	H29	1.092822
C11	H31	1.091487
C11	H30	1.091143
C12	C13	1.331510
C13	C14	1.470528
C13	H32	1.085046
C14	C17	1.393834
C14	C16	1.393302
C15	H34	1.076385
C16	C19	1.384897
C17	C20	1.384027
C17	H35	1.082061
C18	H36	1.078524
C19	C21	1.384780
C19	H37	1.080957
C20	C21	1.385304
C20	H38	1.080683

Solvation input


CPCM Dielectric	-0.02651731Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1741.78696288	Eh
Nuclear Repulsion	1979.66062317	Eh
Electronic Energy	-3721.44758605	Eh
One Electron Energy	-6321.27255286	Eh
Two Electron Energy	2599.82496681	Eh
Potential Energy	-3478.69614019	Eh
Kinetic Energy	1736.90917731	Eh
Virial Ratio	2.00280831
Dispersion correction	-0.023101703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.25888	27.75086	0.49198
y	19.86273	-18.65870	1.20403
z	-7.24587	7.17201	-0.07386
μ [Debye]			3.31135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78696288	Eh
Final Single Point Energy	-1741.81006458
CPCM Dielectric	-0.02651731	Eh
Nuclear Repulsion	1979.66062317	Eh
Dispersion correction	-0.023101703	Eh

Report data

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