diniconazole_E_CONF14_water

Title:	diniconazole_E_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209783
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_CONF14_water
Cl	1.312137	-2.208143	-1.442574
Cl	5.430267	0.639667	0.462493
O	-2.040187	2.190832	1.071887
N	-2.694372	-0.649957	0.654508
N	-2.901713	-1.954128	0.410684
N	-4.817659	-0.970841	1.031178
C	-1.625543	1.739062	-1.267453
C	-1.281971	1.381793	0.199335
C	-1.312407	3.226127	-1.463031
C	-3.082983	1.490131	-1.656954
C	-0.716031	0.927464	-2.189861
C	-1.396854	-0.087031	0.546079
C	-0.350058	-0.900500	0.698990
C	1.061801	-0.497043	0.630630
C	-3.855962	-0.084640	1.026968
C	1.926582	-1.060655	-0.305663
C	1.605921	0.415586	1.533553
C	-4.175938	-2.091993	0.646319
C	3.267899	-0.721564	-0.372576
C	2.941649	0.775450	1.493029
C	3.760356	0.202346	0.533601
H	-0.221007	1.629969	0.303654
H	-1.410886	3.494009	-2.516568
H	-1.987306	3.871214	-0.900039
H	-0.290440	3.464508	-1.159938
H	-3.343464	0.431045	-1.677433
H	-3.255663	1.871204	-2.666170
H	-3.787228	2.003942	-1.000419
H	-0.899374	-0.145384	-2.116136
H	0.341100	1.101285	-1.972886
H	-0.884682	1.215675	-3.229520
H	-0.534184	-1.954964	0.870339
H	-1.673045	2.113175	1.959457
H	-3.955054	0.951440	1.294942
H	0.968989	0.848096	2.294467
H	-4.668776	-3.044741	0.531819
H	3.911719	-1.167738	-1.117808
H	3.334400	1.487209	2.205335

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	1.728247
Cl2	C21	1.727689
O3	C8	1.410951
O3	H33	0.963641
N4	C12	1.418519
N4	C15	1.344471
N4	N5	1.342871
N5	C18	1.303142
N6	C18	1.347926
N6	C15	1.307758
C7	C8	1.548273
C7	C9	1.532210
C7	C10	1.528990
C7	C11	1.528640
C8	C12	1.513563
C8	H22	1.094586
C9	H25	1.092295
C9	H23	1.091512
C9	H24	1.090223
C10	H27	1.092498
C10	H28	1.091330
C10	H26	1.090840
C11	H30	1.093077
C11	H31	1.091971
C11	H29	1.090895
C12	C13	1.334502
C13	C14	1.469965
C13	H32	1.084047
C14	C17	1.394356
C14	C16	1.393610
C15	H34	1.074752
C16	C19	1.385132
C17	C20	1.383949
C17	H35	1.082468
C18	H36	1.078762
C19	C21	1.384659
C19	H37	1.081178
C20	C21	1.385363
C20	H38	1.080849

Solvation input


CPCM Dielectric	-0.02738030Eh
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	-1741.78770141	Eh
Nuclear Repulsion	1979.40203496	Eh
Electronic Energy	-3721.18973637	Eh
One Electron Energy	-6320.72627664	Eh
Two Electron Energy	2599.53654027	Eh
Potential Energy	-3478.69945129	Eh
Kinetic Energy	1736.91174988	Eh
Virial Ratio	2.00280725
Dispersion correction	-0.022961451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.48747	27.62886	1.14139
y	18.98883	-17.82351	1.16532
z	-7.14397	7.87690	0.73293
μ [Debye]			4.54543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78770141	Eh
Final Single Point Energy	-1741.81066286
CPCM Dielectric	-0.0273803	Eh
Nuclear Repulsion	1979.40203496	Eh
Dispersion correction	-0.022961451	Eh

Report data

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