diniconazole_Z_CONF11_octanol

Title:	diniconazole_Z_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209771
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_CONF11_octanol
Cl	-1.319342	1.209556	1.850518
Cl	-5.268125	-0.892187	-1.076638
O	2.805410	2.391212	-0.380008
N	1.156003	-0.535415	1.003306
N	0.423464	-1.609587	0.683976
N	1.107057	-1.737490	2.812107
C	3.763713	0.256753	-0.868612
C	2.802444	1.057042	0.047892
C	3.808350	-1.210315	-0.438769
C	5.167973	0.847328	-0.710725
C	3.340006	0.335811	-2.333830
C	1.387611	0.508616	0.082787
C	0.417801	0.954594	-0.713672
C	-0.982819	0.512625	-0.752689
C	1.554458	-0.629265	2.283236
C	-1.851171	0.567560	0.335797
C	-1.503461	0.043742	-1.958135
C	0.423018	-2.299059	1.792353
C	-3.167503	0.141515	0.248080
C	-2.810189	-0.393232	-2.075593
C	-3.631563	-0.345959	-0.960848
H	3.217520	0.983969	1.065218
H	4.575321	-1.736496	-1.010161
H	4.064171	-1.322772	0.617577
H	2.868452	-1.734686	-0.617304
H	5.887879	0.270581	-1.295328
H	5.498486	0.818038	0.330972
H	5.224920	1.881289	-1.050669
H	4.052210	-0.212600	-2.954049
H	3.312678	1.361304	-2.703439
H	2.359044	-0.111645	-2.503665
H	0.694676	1.698373	-1.451840
H	2.299216	2.918427	0.247748
H	2.141552	0.125263	2.781740
H	-0.858171	0.005282	-2.826492
H	-0.081113	-3.249827	1.869209
H	-3.817796	0.193645	1.110295
H	-3.177714	-0.765646	-3.021491

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	1.728983
Cl2	C21	1.729193
O3	C8	1.401113
O3	H33	0.963465
N4	C12	1.411027
N4	C15	1.343799
N4	N5	1.338817
N5	C18	1.305324
N6	C18	1.350247
N6	C15	1.306918
C7	C8	1.550639
C7	C10	1.531553
C7	C9	1.529394
C7	C11	1.527299
C8	C12	1.517808
C8	H22	1.101172
C9	H24	1.092684
C9	H23	1.091604
C9	H25	1.090985
C10	H27	1.093265
C10	H26	1.092091
C10	H28	1.089899
C11	H29	1.092090
C11	H31	1.091489
C11	H30	1.090410
C12	C13	1.331831
C13	C14	1.469216
C13	H32	1.083863
C14	C17	1.394281
C14	C16	1.393505
C15	H34	1.078192
C16	C19	1.386340
C17	C20	1.382852
C17	H35	1.082554
C18	H36	1.078895
C19	C21	1.383651
C19	H37	1.081209
C20	C21	1.385477
C20	H38	1.080967

Solvation input


CPCM Dielectric	-0.02505419Eh
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	-1741.79794952	Eh
Nuclear Repulsion	2001.77826926	Eh
Electronic Energy	-3743.57621878	Eh
One Electron Energy	-6366.18676935	Eh
Two Electron Energy	2622.61055057	Eh
Potential Energy	-3478.69990850	Eh
Kinetic Energy	1736.90195898	Eh
Virial Ratio	2.00281881
Dispersion correction	-0.022677108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.10953	-44.13152	0.97802
y	0.62338	0.34303	0.96641
z	-11.74763	11.15056	-0.59707
μ [Debye]			3.81012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79794952	Eh
Final Single Point Energy	-1741.82062663
CPCM Dielectric	-0.02505419	Eh
Nuclear Repulsion	2001.77826926	Eh
Dispersion correction	-0.022677108	Eh

Report data

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