diniconazole_Z_CONF37_water

Title:	diniconazole_Z_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438155
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF37_water
Cl	-1.290459	2.831971	0.331698
Cl	-5.406901	-0.583738	0.007058
O	3.505230	-0.674464	-1.624381
N	1.242911	-1.226647	0.160459
N	0.612017	-1.194064	1.345124
N	1.301134	-3.278261	0.878852
C	3.671359	0.833228	0.246089
C	2.823027	0.363430	-0.956901
C	4.041184	-0.297197	1.209774
C	2.900075	1.915365	1.001431
C	4.961464	1.446821	-0.306736
C	1.412478	-0.052024	-0.614178
C	0.356860	0.678506	-0.963849
C	-1.047490	0.350709	-0.701701
C	1.647183	-2.476997	-0.098085
C	-1.909869	1.287455	-0.137528
C	-1.582771	-0.890105	-1.044605
C	0.677757	-2.439751	1.732137
C	-3.249535	1.017700	0.087609
C	-2.915851	-1.190269	-0.831708
C	-3.737872	-0.228666	-0.265276
H	2.718354	1.234654	-1.616872
H	4.758328	0.075957	1.944168
H	3.187491	-0.671937	1.774684
H	4.511121	-1.139958	0.702372
H	3.517423	2.326277	1.802272
H	1.985540	1.531828	1.456042
H	2.618592	2.743973	0.347144
H	5.580547	0.712263	-0.822179
H	5.558615	1.862914	0.507085
H	4.750092	2.258891	-1.006539
H	0.555844	1.611012	-1.480610
H	3.105889	-0.786915	-2.493668
H	2.160862	-2.761503	-1.000591
H	-0.947731	-1.634135	-1.507121
H	0.258839	-2.759183	2.673799
H	-3.894402	1.762811	0.531759
H	-3.306029	-2.158133	-1.112972

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	1.728980
Cl2	C21	1.727976
O3	H33	0.963213
O3	C8	1.410019
N4	C15	1.339274
N4	N5	1.342580
N4	C12	1.417235
N5	C18	1.306077
N6	C15	1.310030
N6	C18	1.348997
C7	C11	1.531823
C7	C10	1.528542
C7	C9	1.530791
C7	C8	1.545174
C8	H22	1.097975
C8	C12	1.509871
C9	H25	1.090204
C9	H24	1.090112
C9	H23	1.092188
C10	H26	1.091473
C10	H27	1.090938
C10	H28	1.092664
C11	H30	1.091800
C11	H31	1.092639
C11	H29	1.090193
C12	C13	1.330516
C13	H32	1.084529
C13	C14	1.465732
C14	C16	1.392653
C14	C17	1.394177
C15	H34	1.076720
C16	C19	1.384976
C17	H35	1.082025
C17	C20	1.382941
C18	H36	1.079007
C19	C21	1.384351
C19	H37	1.080885
C20	H38	1.080791
C20	C21	1.386089

Solvation input


CPCM Dielectric	-0.03054327Eh
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	-1741.78998939	Eh
Nuclear Repulsion	1982.06174837	Eh
Electronic Energy	-3723.85173776	Eh
One Electron Energy	-6326.66881179	Eh
Two Electron Energy	2602.81707403	Eh
Potential Energy	-3478.71133813	Eh
Kinetic Energy	1736.92134873	Eh
Virial Ratio	2.00280303
Dispersion correction	-0.022805369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.00826	-43.53843	0.46982
y	1.00562	-0.21263	0.79299
z	0.17434	-2.04902	-1.87468
μ [Debye]			5.30987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78998939	Eh
Final Single Point Energy	-1741.81279476
CPCM Dielectric	-0.03054327	Eh
Nuclear Repulsion	1982.06174837	Eh
Dispersion correction	-0.022805369	Eh

Report data

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