diniconazole_Z_CONF1_octanol

Title:	diniconazole_Z_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209772
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_Z_CONF1_octanol
Cl	-1.359295	2.750977	0.600709
Cl	-5.449848	-0.654809	-0.019127
O	3.396798	-0.493417	-1.801616
N	1.248996	-1.183409	0.138752
N	1.911607	-2.288440	-0.232631
N	0.742586	-2.675477	1.630389
C	3.669996	0.889388	0.229397
C	2.777690	0.453907	-0.963401
C	2.924135	1.937217	1.055092
C	4.931254	1.529032	-0.358723
C	4.096934	-0.267329	1.135130
C	1.375670	0.022945	-0.589603
C	0.299834	0.742409	-0.901865
C	-1.102470	0.376813	-0.659541
C	0.558067	-1.433842	1.260526
C	-1.968889	1.250701	-0.005611
C	-1.628670	-0.832794	-1.111627
C	1.575698	-3.156335	0.686021
C	-3.304728	0.949052	0.200077
C	-2.958045	-1.162864	-0.917936
C	-3.785628	-0.263916	-0.263382
H	2.644604	1.350354	-1.577598
H	3.578097	2.347261	1.827399
H	2.582246	2.774297	0.440877
H	2.049138	1.525927	1.562070
H	5.564056	1.925633	0.437978
H	4.689543	2.359110	-1.027294
H	5.527701	0.810827	-0.922576
H	4.824245	0.091520	1.866933
H	4.582171	-1.072081	0.580143
H	3.273358	-0.695699	1.707352
H	0.475268	1.696241	-1.386676
H	3.293533	-1.372457	-1.409396
H	-0.036967	-0.691394	1.768693
H	-0.987898	-1.526961	-1.639907
H	1.943674	-4.170156	0.674423
H	-3.953225	1.645178	0.713623
H	-3.342774	-2.105364	-1.282052

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	1.729178
Cl2	C21	1.726872
O3	C8	1.408305
O3	H33	0.968097
N4	C12	1.414863
N4	C15	1.341073
N4	N5	1.340922
N5	C18	1.307669
N6	C18	1.348010
N6	C15	1.308627
C7	C8	1.551973
C7	C10	1.531601
C7	C11	1.529909
C7	C9	1.528407
C8	C12	1.513642
C8	H22	1.094791
C9	H24	1.093092
C9	H23	1.091907
C9	H25	1.091699
C10	H27	1.092905
C10	H26	1.092000
C10	H28	1.090641
C11	H29	1.092378
C11	H30	1.091371
C11	H31	1.090512
C12	C13	1.331375
C13	C14	1.469298
C13	H32	1.084257
C14	C17	1.394424
C14	C16	1.393552
C15	H34	1.078670
C16	C19	1.384834
C17	C20	1.383366
C17	H35	1.082375
C18	H36	1.078598
C19	C21	1.384684
C19	H37	1.081143
C20	C21	1.386161
C20	H38	1.081158

Solvation input


CPCM Dielectric	-0.02083179Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1741.80166091	Eh
Nuclear Repulsion	1978.56279101	Eh
Electronic Energy	-3720.36445192	Eh
One Electron Energy	-6318.74393842	Eh
Two Electron Energy	2598.37948649	Eh
Potential Energy	-3478.69922309	Eh
Kinetic Energy	1736.89756218	Eh
Virial Ratio	2.00282348
Dispersion correction	-0.022962079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.88379	-44.04598	-0.16219
y	1.83006	-1.20243	0.62764
z	1.34238	-1.24537	0.09701
μ [Debye]			1.66608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.80166091	Eh
Final Single Point Energy	-1741.82462299
CPCM Dielectric	-0.02083179	Eh
Nuclear Repulsion	1978.56279101	Eh
Dispersion correction	-0.022962079	Eh

Report data

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