triadimenol_RS_CONF5_octanol

Title:	triadimenol_RS_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205687
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF5_octanol
Cl	-5.658574	-0.030391	0.225354
O	2.028057	-2.438269	-0.551179
O	0.062412	-0.691536	-0.846645
N	1.213482	1.096740	0.079594
N	1.148491	1.774202	1.229612
N	1.434709	3.175108	-0.491561
C	3.624388	-0.929848	0.376240
C	2.344064	-1.071458	-0.479151
C	1.088418	-0.343455	0.044891
C	4.687003	-1.854851	-0.232055
C	4.183928	0.495586	0.329710
C	3.384700	-1.330798	1.832999
C	1.381753	1.946121	-0.940866
C	-1.242833	-0.504362	-0.515896
C	1.289398	3.014901	0.839903
C	-2.163405	-0.925167	-1.471939
C	-1.688375	0.061778	0.671903
C	-3.519568	-0.783696	-1.246629
C	-3.052268	0.202847	0.896240
C	-3.959235	-0.216718	-0.058833
H	2.570685	-0.669071	-1.479923
H	0.863153	-0.664087	1.065915
H	4.845242	-1.642996	-1.292721
H	5.642335	-1.702731	0.273555
H	4.432640	-2.909458	-0.136710
H	4.277278	0.868279	-0.692731
H	5.185379	0.505301	0.764465
H	3.597239	1.210051	0.904875
H	2.712260	-0.642599	2.349909
H	4.327861	-1.316680	2.382977
H	2.972660	-2.337006	1.922850
H	1.337428	-2.567482	-1.209388
H	1.453043	1.636541	-1.971843
H	1.283059	3.835969	1.539520
H	-1.814158	-1.368180	-2.395948
H	-1.011210	0.411811	1.438526
H	-4.224967	-1.115194	-1.996467
H	-3.391647	0.648454	1.821407

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	C20	1.732984
O2	C8	1.404714
O2	H32	0.962758
O3	C9	1.403098
O3	C14	1.359446
N4	C9	1.446031
N4	C13	1.338321
N4	N5	1.336308
N5	C15	1.308076
N6	C15	1.348917
N6	C13	1.309614
C7	C8	1.546278
C7	C10	1.534537
C7	C11	1.532029
C7	C12	1.529823
C8	C9	1.543132
C8	H21	1.102187
C9	H22	1.093636
C10	H23	1.093131
C10	H24	1.091532
C10	H25	1.089030
C11	H26	1.092245
C11	H27	1.091792
C11	H28	1.088797
C12	H29	1.092241
C12	H30	1.091892
C12	H31	1.091011
C13	H33	1.078812
C14	C16	1.392317
C14	C17	1.389204
C15	H34	1.078729
C16	C18	1.382012
C16	H35	1.082602
C17	C19	1.389400
C17	H36	1.081104
C18	C20	1.387671
C18	H37	1.081543
C19	C20	1.382313
C19	H38	1.081516

Solvation input


CPCM Dielectric	-0.02378250Eh
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	-1319.32855831	Eh
Nuclear Repulsion	1727.26025975	Eh
Electronic Energy	-3046.58881806	Eh
One Electron Energy	-5234.64332339	Eh
Two Electron Energy	2188.05450533	Eh
Potential Energy	-2634.25444140	Eh
Kinetic Energy	1314.92588309	Eh
Virial Ratio	2.00334823
Dispersion correction	-0.020438851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.65803	-39.90087	0.75716
y	-7.24252	6.46681	-0.77571
z	2.71616	-3.36940	-0.65323
μ [Debye]			3.21688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32855831	Eh
Final Single Point Energy	-1319.34899716
CPCM Dielectric	-0.0237825	Eh
Nuclear Repulsion	1727.26025975	Eh
Dispersion correction	-0.020438851	Eh

Report data

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