triadimenol_RR_CONF3_water

Title:	triadimenol_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467020
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF3_water
Cl	-5.589781	0.945204	0.129617
O	2.422031	-1.099973	-1.652441
O	-0.096439	-0.906846	-0.741272
N	1.275427	0.729373	0.180391
N	1.725645	1.431465	-0.866840
N	1.481043	2.818166	0.796170
C	3.362320	-1.641260	0.574271
C	2.127025	-1.560431	-0.353128
C	0.963380	-0.703295	0.140988
C	2.931643	-2.152882	1.949785
C	4.316289	-2.672528	-0.042247
C	4.119280	-0.321173	0.728630
C	1.126996	1.601610	1.168625
C	-1.350902	-0.440823	-0.451350
C	1.850841	2.680617	-0.469319
C	-1.807754	-0.133777	0.822894
C	-2.198894	-0.313075	-1.545577
C	-3.116938	0.296300	0.996670
C	-3.504922	0.106322	-1.370822
C	-3.956456	0.412879	-0.095759
H	1.707044	-2.575713	-0.388239
H	0.720096	-0.968952	1.170610
H	2.337578	-3.066286	1.872195
H	3.811144	-2.384222	2.552080
H	2.350053	-1.417766	2.509234
H	3.815106	-3.624237	-0.232728
H	5.143663	-2.865546	0.641496
H	4.757898	-2.327002	-0.979233
H	4.363510	0.134423	-0.231903
H	5.064957	-0.508975	1.240263
H	3.585658	0.410593	1.335844
H	3.000075	-1.728945	-2.097927
H	0.768514	1.307854	2.142842
H	2.211327	3.459245	-1.122068
H	-1.190649	-0.232089	1.705588
H	-1.837451	-0.550023	-2.537823
H	-3.467369	0.531468	1.992137
H	-4.157735	0.197245	-2.228009
H	1.992796	0.973587	-1.736652

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.732603
O2	C8	1.409704
O2	H32	0.963431
O3	C14	1.369273
O3	C9	1.393927
N4	N5	1.338776
N4	C13	1.326437
N4	C9	1.466787
N5	C15	1.316844
N5	H39	1.018624
N6	C13	1.320636
N6	C15	1.325569
C7	C8	1.546789
C7	C10	1.529470
C7	C11	1.534166
C7	C12	1.529524
C8	H21	1.099279
C8	C9	1.527384
C9	H22	1.090817
C10	H24	1.090779
C10	H23	1.092355
C10	H25	1.091616
C11	H28	1.091948
C11	H26	1.092345
C11	H27	1.090554
C12	H29	1.090798
C12	H30	1.091487
C12	H31	1.090387
C13	H33	1.078842
C14	C17	1.390231
C14	C16	1.388052
C15	H34	1.078097
C16	H35	1.081496
C16	C18	1.388930
C17	C19	1.382802
C17	H36	1.082283
C18	H37	1.081231
C18	C20	1.382672
C19	C20	1.386956
C19	H38	1.081296

Solvation input


CPCM Dielectric	-0.11918161Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1319.76331033	Eh
Nuclear Repulsion	1756.42112386	Eh
Electronic Energy	-3076.18443420	Eh
One Electron Energy	-5270.96517142	Eh
Two Electron Energy	2194.78073722	Eh
Potential Energy	-2635.00279328	Eh
Kinetic Energy	1315.23948295	Eh
Virial Ratio	2.00343955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.62810	-36.29313	4.33497
y	-15.43266	15.43293	0.00026
z	5.15505	-5.46269	-0.30765
μ [Debye]			11.04633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76331033	Eh
Dispersion correction	-0.02132939	Eh
Final Single Point Energy	-1319.78463972	Eh
CPCM Dielectric	-0.11918161	Eh
Nuclear Repulsion	1756.42112386	Eh

Report data

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