triadimenol_RR_CONF48_water

Title:	triadimenol_RR_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433024
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF48_water
Cl	-5.290655	-2.011816	0.936907
O	1.798994	-1.065466	-1.394426
O	-0.354988	0.635494	-0.784818
N	1.589477	1.773796	-0.535586
N	2.205574	1.710234	-1.723204
N	2.623431	3.672462	-0.726513
C	2.810624	-0.795358	0.846920
C	1.564324	-0.671109	-0.065147
C	0.823644	0.678624	-0.009790
C	4.021146	0.006118	0.364440
C	2.454359	-0.368350	2.272461
C	3.196108	-2.278348	0.869987
C	1.851055	2.948960	0.043561
C	-1.456254	-0.001812	-0.310470
C	2.810967	2.866473	-1.790504
C	-1.604046	-0.474999	0.988825
C	-2.500629	-0.150917	-1.220527
C	-2.788132	-1.092933	1.369767
C	-3.679580	-0.763137	-0.839290
C	-3.817594	-1.235394	0.458348
H	0.846401	-1.399408	0.330548
H	0.596829	0.947254	1.023689
H	3.886160	1.085046	0.443006
H	4.886081	-0.240563	0.983342
H	4.294671	-0.231190	-0.664617
H	3.263046	-0.633297	2.955530
H	1.551937	-0.867467	2.635706
H	2.306224	0.709210	2.369619
H	3.497342	-2.637837	-0.114207
H	2.368892	-2.902587	1.215808
H	4.034388	-2.440619	1.549729
H	2.278418	-0.358478	-1.848779
H	1.458551	3.230347	1.008062
H	3.411143	3.142459	-2.642761
H	-0.826455	-0.378644	1.734084
H	-2.387462	0.217507	-2.231793
H	-2.891012	-1.458894	2.381983
H	-4.482723	-0.871933	-1.555015

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	1.732558
O2	H32	0.967531
O2	C8	1.406261
O3	C14	1.357922
O3	C9	1.411277
N4	C9	1.436093
N4	C13	1.335981
N4	N5	1.339422
N5	C15	1.306874
N6	C13	1.308829
N6	C15	1.347911
C7	C12	1.532446
C7	C11	1.530172
C7	C10	1.529874
C7	C8	1.549377
C8	H21	1.096543
C8	C9	1.540601
C9	H22	1.091644
C10	H25	1.090912
C10	H23	1.090174
C10	H24	1.091789
C11	H26	1.091217
C11	H28	1.092025
C11	H27	1.093357
C12	H29	1.090235
C12	H30	1.092498
C12	H31	1.091373
C13	H33	1.078657
C14	C16	1.390653
C14	C17	1.393253
C15	H34	1.078296
C16	H35	1.081362
C16	C18	1.388891
C17	H36	1.082221
C17	C19	1.382057
C18	C20	1.382307
C18	H37	1.081246
C19	C20	1.387782
C19	H38	1.081267

Solvation input


CPCM Dielectric	-0.03378268Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.31985328	Eh
Nuclear Repulsion	1726.89826656	Eh
Electronic Energy	-3046.21811984	Eh
One Electron Energy	-5233.96384721	Eh
Two Electron Energy	2187.74572737	Eh
Potential Energy	-2634.26680062	Eh
Kinetic Energy	1314.94694734	Eh
Virial Ratio	2.00332554
Dispersion correction	-0.020578730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.61755	-32.97036	0.64720
y	-2.08892	2.34969	0.26077
z	7.57244	-5.90866	1.66379
μ [Debye]			4.58585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31985328	Eh
Final Single Point Energy	-1319.34043201
CPCM Dielectric	-0.03378268	Eh
Nuclear Repulsion	1726.89826656	Eh
Dispersion correction	-0.020578730	Eh

Report data

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