diniconazole_E_CONF7_octanol

Title:	diniconazole_E_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209787
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_CONF7_octanol
Cl	1.295538	-2.245179	-1.437469
Cl	5.442079	0.579362	0.443102
O	-2.047013	2.111432	1.166465
N	-2.697304	-0.638633	0.656460
N	-2.914100	-1.905805	0.271631
N	-4.785474	-1.029090	1.125118
C	-1.645750	1.748211	-1.257536
C	-1.293073	1.395598	0.214399
C	-1.425415	3.255047	-1.436005
C	-3.082517	1.415211	-1.654290
C	-0.677653	1.007311	-2.179642
C	-1.400378	-0.070054	0.553669
C	-0.357332	-0.891351	0.683378
C	1.057808	-0.501167	0.611658
C	-3.833744	-0.132725	1.170069
C	1.918623	-1.087946	-0.314363
C	1.609655	0.419252	1.502049
C	-4.171180	-2.091785	0.566718
C	3.264283	-0.766131	-0.380388
C	2.949708	0.762387	1.460357
C	3.765608	0.164968	0.513424
H	-0.233481	1.654725	0.317090
H	-1.504746	3.525195	-2.490387
H	-2.169775	3.857378	-0.909599
H	-0.433670	3.566404	-1.097358
H	-3.271371	0.342016	-1.698158
H	-3.285119	1.807279	-2.653623
H	-3.813134	1.867166	-0.981602
H	-0.799273	-0.075002	-2.122859
H	0.364511	1.238683	-1.945797
H	-0.848115	1.298712	-3.217769
H	-0.550971	-1.946711	0.840203
H	-1.892151	3.053365	1.041645
H	-3.918802	0.867070	1.556183
H	0.975226	0.870537	2.254041
H	-4.666668	-3.030483	0.372963
H	3.905271	-1.232276	-1.115665
H	3.348571	1.480337	2.163205

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	1.728812
Cl2	C21	1.728358
O3	C8	1.409707
O3	H33	0.962705
N4	C12	1.419812
N4	C15	1.345821
N4	N5	1.341946
N5	C18	1.304575
N6	C18	1.348513
N6	C15	1.308159
C7	C8	1.554127
C7	C9	1.533282
C7	C11	1.528537
C7	C10	1.527286
C8	C12	1.508229
C8	H22	1.095640
C9	H25	1.093244
C9	H24	1.092693
C9	H23	1.091327
C10	H27	1.092443
C10	H28	1.091134
C10	H26	1.090568
C11	H30	1.092851
C11	H31	1.091641
C11	H29	1.090604
C12	C13	1.333903
C13	C14	1.469697
C13	H32	1.084378
C14	C17	1.394454
C14	C16	1.393853
C15	H34	1.075132
C16	C19	1.385181
C17	C20	1.383915
C17	H35	1.082428
C18	H36	1.078983
C19	C21	1.384620
C19	H37	1.081105
C20	C21	1.385382
C20	H38	1.080990

Solvation input


CPCM Dielectric	-0.02268776Eh
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	-1741.79755435	Eh
Nuclear Repulsion	1977.97901513	Eh
Electronic Energy	-3719.77656948	Eh
One Electron Energy	-6318.16152318	Eh
Two Electron Energy	2598.38495370	Eh
Potential Energy	-3478.68955974	Eh
Kinetic Energy	1736.89200539	Eh
Virial Ratio	2.00282433
Dispersion correction	-0.022827401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.82996	27.81028	0.98032
y	20.22704	-18.30926	1.91778
z	-7.84951	7.76704	-0.08247
μ [Debye]			5.47857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79755435	Eh
Final Single Point Energy	-1741.82038175
CPCM Dielectric	-0.02268776	Eh
Nuclear Repulsion	1977.97901513	Eh
Dispersion correction	-0.022827401	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License