triadimenol_RR_CONF10_octanol

Title:	triadimenol_RR_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205771
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_RR_CONF10_octanol
Cl	-5.373579	-0.569056	0.914800
O	3.552957	0.617260	-0.330039
O	0.288710	-0.651177	-0.580397
N	1.150120	1.504042	-0.699445
N	1.060909	2.622745	0.022607
N	1.150097	3.101297	-2.161065
C	3.017503	-1.546753	0.684891
C	2.627909	-0.440757	-0.329863
C	1.257013	0.208788	-0.061627
C	3.186837	-0.980041	2.095128
C	1.987558	-2.678238	0.711407
C	4.355729	-2.140199	0.227611
C	1.211742	1.803135	-2.000251
C	-1.008047	-0.552042	-0.185933
C	1.059808	3.554741	-0.893456
C	-1.512777	0.430497	0.657024
C	-1.854796	-1.536037	-0.689876
C	-2.860388	0.417928	0.995714
C	-3.195265	-1.543847	-0.355023
C	-3.693275	-0.563407	0.491586
H	2.571491	-0.905582	-1.326744
H	1.116316	0.397892	1.006538
H	3.920804	-0.174300	2.129873
H	2.252626	-0.597591	2.512237
H	3.531464	-1.762985	2.773646
H	1.770067	-3.061935	-0.287392
H	1.043036	-2.385926	1.170989
H	2.376498	-3.511897	1.299658
H	5.176702	-1.421322	0.271977
H	4.299926	-2.526110	-0.793462
H	4.641234	-2.972496	0.873476
H	4.381998	0.299996	-0.700306
H	1.295219	1.063024	-2.780819
H	0.987866	4.601495	-0.642714
H	-0.898270	1.224553	1.058630
H	-1.457467	-2.299433	-1.346577
H	-3.247575	1.185408	1.652050
H	-3.843070	-2.313797	-0.751483

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	1.732791
O2	C8	1.405387
O2	H32	0.961802
O3	C9	1.395089
O3	C14	1.359047
N4	C9	1.447730
N4	C13	1.336170
N4	N5	1.334471
N5	C15	1.306824
N6	C15	1.349295
N6	C13	1.309536
C7	C8	1.550721
C7	C12	1.533666
C7	C11	1.530277
C7	C10	1.529250
C8	C9	1.540524
C8	H21	1.101371
C9	H22	1.093861
C10	H24	1.092245
C10	H25	1.091859
C10	H23	1.090474
C11	H28	1.091925
C11	H26	1.091845
C11	H27	1.090314
C12	H30	1.092992
C12	H29	1.092131
C12	H31	1.091500
C13	H33	1.078897
C14	C17	1.392548
C14	C16	1.389501
C15	H34	1.078768
C16	C18	1.389577
C16	H35	1.081402
C17	C19	1.381682
C17	H36	1.082543
C18	C20	1.382340
C18	H37	1.081534
C19	C20	1.387812
C19	H38	1.081506

Solvation input


CPCM Dielectric	-0.02702235Eh
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	-1319.32727567	Eh
Nuclear Repulsion	1725.69739261	Eh
Electronic Energy	-3045.02466828	Eh
One Electron Energy	-5231.94850951	Eh
Two Electron Energy	2186.92384124	Eh
Potential Energy	-2634.27045237	Eh
Kinetic Energy	1314.94317671	Eh
Virial Ratio	2.00333406
Dispersion correction	-0.020108375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.18849	-33.71102	1.47747
y	-13.33564	11.37532	-1.96032
z	4.45967	-4.45529	0.00438
μ [Debye]			6.23947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32727567	Eh
Final Single Point Energy	-1319.34738404
CPCM Dielectric	-0.02702235	Eh
Nuclear Repulsion	1725.69739261	Eh
Dispersion correction	-0.020108375	Eh

Report data

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