diniconazole_E_CONF6_water

Title:	diniconazole_E_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466469
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_CONF6_water
Cl	1.287748	-1.578096	2.403650
Cl	5.550312	0.465952	-0.127481
O	-1.823241	1.545247	1.356493
N	-2.574617	-0.827556	-0.086081
N	-2.866075	-1.764059	-1.014745
N	-4.569859	-1.414432	0.291643
C	-1.841293	2.120414	-1.055103
C	-1.231208	1.282831	0.099411
C	-1.102114	1.790117	-2.349569
C	-1.597462	3.598958	-0.727599
C	-3.342835	1.913648	-1.260041
C	-1.280426	-0.214166	-0.057582
C	-0.240159	-1.039071	-0.110243
C	1.173739	-0.625695	-0.117701
C	-3.603085	-0.612015	0.709708
C	1.981770	-0.862813	0.991793
C	1.765729	-0.055313	-1.239615
C	-4.088292	-2.107147	-0.768037
C	3.326120	-0.532600	1.005401
C	3.107303	0.288078	-1.255395
C	3.873915	0.045582	-0.128038
H	-0.164998	1.540738	0.125144
H	-1.505523	2.384941	-3.170523
H	-0.038431	2.021285	-2.272250
H	-1.201579	0.739276	-2.628196
H	-2.207634	3.954025	0.106275
H	-1.859415	4.217402	-1.587258
H	-0.548906	3.792311	-0.490237
H	-3.714017	2.665517	-1.959117
H	-3.912529	2.032784	-0.336879
H	-3.585392	0.944411	-1.697812
H	-0.420267	-2.109157	-0.139925
H	-1.769402	2.490693	1.535761
H	-3.660000	0.060514	1.547489
H	1.167263	0.113309	-2.123500
H	-4.654438	-2.841001	-1.316044
H	3.930236	-0.720569	1.882080
H	3.542755	0.732873	-2.139209
H	-5.495351	-1.482841	0.701285

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	1.728189
Cl2	C21	1.728299
O3	H33	0.963797
O3	C8	1.414079
N4	C12	1.432477
N4	C15	1.318137
N4	N5	1.350704
N5	C18	1.293209
N6	H39	1.014407
N6	C15	1.324124
N6	C18	1.354505
C7	C10	1.533886
C7	C11	1.529503
C7	C8	1.551339
C7	C9	1.526802
C8	C12	1.506011
C8	H22	1.097261
C9	H24	1.091255
C9	H25	1.091693
C9	H23	1.091109
C10	H26	1.092579
C10	H27	1.090920
C10	H28	1.092335
C11	H29	1.091691
C11	H30	1.091317
C11	H31	1.090824
C12	C13	1.328682
C13	C14	1.473107
C13	H32	1.085543
C14	C17	1.390855
C14	C16	1.392880
C15	H34	1.075831
C16	C19	1.384378
C17	H35	1.080670
C17	C20	1.384914
C18	H36	1.076743
C19	H37	1.081136
C19	C21	1.385301
C20	H38	1.081013
C20	C21	1.384714

Solvation input


CPCM Dielectric	-0.11174769Eh
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	-1742.23955693	Eh
Nuclear Repulsion	1987.00658472	Eh
Electronic Energy	-3729.24614164	Eh
One Electron Energy	-6315.24072372	Eh
Two Electron Energy	2585.99458208	Eh
Potential Energy	-3479.47010844	Eh
Kinetic Energy	1737.23055151	Eh
Virial Ratio	2.00288333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-34.15855	26.69217	-7.46638
y	20.33297	-21.01726	-0.68429
z	-16.21618	16.08471	-0.13146
μ [Debye]			19.06049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23955693	Eh
Dispersion correction	-0.02284054	Eh
Final Single Point Energy	-1742.26239747	Eh
CPCM Dielectric	-0.11174769	Eh
Nuclear Repulsion	1987.00658472	Eh

Report data

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