diniconazole_Z_CONF27_octanol

Title:	diniconazole_Z_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209768
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_CONF27_octanol
Cl	-1.005990	-1.019255	-2.124934
Cl	-5.448725	-0.022034	0.676044
O	3.414761	0.205766	-1.553109
N	1.225614	-0.834602	0.115890
N	0.437450	-1.126451	1.160955
N	1.364544	-2.990648	0.341716
C	3.644455	1.194739	0.630770
C	2.747006	1.019218	-0.615698
C	2.915446	2.080395	1.641119
C	4.924679	1.907072	0.181434
C	4.028462	-0.125015	1.302813
C	1.355363	0.496662	-0.340079
C	0.282416	1.274290	-0.474353
C	-1.121806	0.916774	-0.224533
C	1.772032	-1.966381	-0.361754
C	-1.799013	-0.098945	-0.895242
C	-1.842311	1.653492	0.714002
C	0.552593	-2.422871	1.258569
C	-3.126699	-0.395254	-0.628134
C	-3.165198	1.377582	1.006395
C	-3.795444	0.345160	0.330614
H	2.602071	2.027002	-1.026748
H	2.017902	1.603152	2.039221
H	3.567043	2.301379	2.488680
H	2.615785	3.036284	1.204137
H	5.550705	2.141420	1.044755
H	4.705964	2.849610	-0.326831
H	5.520464	1.294496	-0.495743
H	3.182534	-0.618398	1.782269
H	4.759706	0.068802	2.090862
H	4.487222	-0.829403	0.607823
H	0.458363	2.309685	-0.745579
H	3.010114	0.338690	-2.416724
H	2.442101	-1.994758	-1.202969
H	-1.344564	2.457280	1.241369
H	0.038351	-2.983448	2.023838
H	-3.628482	-1.189958	-1.162543
H	-3.692438	1.957719	1.750944

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	1.728583
Cl2	C21	1.728436
O3	C8	1.409376
O3	H33	0.962932
N4	C12	1.413155
N4	C15	1.344485
N4	N5	1.341096
N5	C18	1.305179
N6	C18	1.349909
N6	C15	1.307685
C7	C8	1.545932
C7	C10	1.532415
C7	C11	1.529985
C7	C9	1.528609
C8	C12	1.511853
C8	H22	1.097997
C9	H25	1.092920
C9	H23	1.091710
C9	H24	1.091683
C10	H27	1.092954
C10	H26	1.091857
C10	H28	1.090311
C11	H30	1.092385
C11	H31	1.090704
C11	H29	1.090366
C12	C13	1.331897
C13	C14	1.470397
C13	H32	1.084695
C14	C17	1.393818
C14	C16	1.392891
C15	H34	1.075844
C16	C19	1.386325
C17	C20	1.382624
C17	H35	1.082563
C18	H36	1.079040
C19	C21	1.383702
C19	H37	1.081172
C20	C21	1.385563
C20	H38	1.081154

Solvation input


CPCM Dielectric	-0.02519318Eh
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	-1741.79755003	Eh
Nuclear Repulsion	2006.18569934	Eh
Electronic Energy	-3747.98324937	Eh
One Electron Energy	-6375.24025470	Eh
Two Electron Energy	2627.25700532	Eh
Potential Energy	-3478.71059391	Eh
Kinetic Energy	1736.91304389	Eh
Virial Ratio	2.00281218
Dispersion correction	-0.023052292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.05170	-42.50726	0.54444
y	15.26786	-13.00595	2.26191
z	10.36814	-10.92068	-0.55254
μ [Debye]			6.07801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79755003	Eh
Final Single Point Energy	-1741.82060232
CPCM Dielectric	-0.02519318	Eh
Nuclear Repulsion	2006.18569934	Eh
Dispersion correction	-0.023052292	Eh

Report data

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