triadimenol_RR_CONF47_octanol

Title:	triadimenol_RR_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205750
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF47_octanol
Cl	-5.297174	-2.047151	0.774935
O	1.871323	-0.931241	-1.490770
O	-0.325257	0.664186	-0.724589
N	1.596882	1.802882	-0.380603
N	2.256257	1.825304	-1.544671
N	2.426283	3.799927	-0.514384
C	2.845652	-0.885868	0.782004
C	1.613495	-0.678744	-0.136292
C	0.854811	0.649954	0.048639
C	3.283982	-2.344389	0.612137
C	4.035925	0.014671	0.446366
C	2.443514	-0.672394	2.243102
C	1.700565	2.994463	0.218115
C	-1.430991	0.006783	-0.303576
C	2.741634	3.037966	-1.581164
C	-1.577095	-0.598145	0.940380
C	-2.489407	-0.025317	-1.209954
C	-2.770507	-1.228184	1.269567
C	-3.676719	-0.650511	-0.880441
C	-3.812514	-1.253777	0.362065
H	0.897021	-1.449933	0.172821
H	0.627139	0.817921	1.103351
H	2.474714	-3.039085	0.850853
H	3.615121	-2.556392	-0.404637
H	4.115902	-2.571180	1.281736
H	4.897930	-0.285851	1.045877
H	3.857667	1.066728	0.670618
H	4.337350	-0.065124	-0.599263
H	2.238139	0.373171	2.482112
H	3.251317	-0.986860	2.906300
H	1.561667	-1.259111	2.515439
H	2.307335	-0.156941	-1.876519
H	1.242019	3.216859	1.169133
H	3.344622	3.386158	-2.404910
H	-0.789011	-0.600844	1.680918
H	-2.378775	0.444596	-2.178875
H	-2.869896	-1.696479	2.239290
H	-4.488861	-0.666556	-1.594504

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	1.733240
O2	C8	1.401728
O2	H32	0.968736
O3	C9	1.410902
O3	C14	1.353543
N4	C9	1.436719
N4	N5	1.338033
N4	C13	1.337564
N5	C15	1.306703
N6	C15	1.348351
N6	C13	1.308432
C7	C8	1.550606
C7	C10	1.532407
C7	C12	1.530390
C7	C11	1.529828
C8	C9	1.541181
C8	H21	1.097095
C9	H22	1.092000
C10	H23	1.092933
C10	H25	1.091736
C10	H24	1.090150
C11	H26	1.092144
C11	H28	1.091130
C11	H27	1.090362
C12	H31	1.093645
C12	H29	1.092021
C12	H30	1.091451
C13	H33	1.078962
C14	C17	1.393842
C14	C16	1.390939
C15	H34	1.078605
C16	C18	1.389081
C16	H35	1.081425
C17	C19	1.381722
C17	H36	1.082527
C18	C20	1.382025
C18	H37	1.081453
C19	C20	1.387873
C19	H38	1.081535

Solvation input


CPCM Dielectric	-0.02802561Eh
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	-1319.32732864	Eh
Nuclear Repulsion	1724.79501083	Eh
Electronic Energy	-3044.12233947	Eh
One Electron Energy	-5229.71670602	Eh
Two Electron Energy	2185.59436655	Eh
Potential Energy	-2634.27049430	Eh
Kinetic Energy	1314.94316565	Eh
Virial Ratio	2.00333411
Dispersion correction	-0.020444890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.73933	-33.12041	0.61893
y	-2.95052	3.09983	0.14931
z	7.37365	-5.84244	1.53121
μ [Debye]			4.21507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32732864	Eh
CPCM Dielectric	-0.02802561	Eh
Nuclear Repulsion	1724.79501083	Eh
Dispersion correction	-0.020444890	Eh

Report data

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