triadimenol_RS_CONF26_water

Title:	triadimenol_RS_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205676
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_CONF26_water
Cl	-5.423555	-0.533412	0.295420
O	2.939668	-0.225932	-1.458671
O	0.372304	-0.441042	-0.552984
N	1.212545	1.636327	0.094072
N	1.499461	2.207993	-1.082642
N	0.987259	3.768452	0.441298
C	3.033603	-1.732746	0.412814
C	2.704612	-0.305595	-0.075575
C	1.294747	0.196946	0.276385
C	2.777689	-1.831902	1.917847
C	2.244176	-2.826726	-0.307849
C	4.529595	-1.962621	0.166988
C	0.913101	2.580731	0.988156
C	-0.957703	-0.409917	-0.279220
C	1.349037	3.480287	-0.822997
C	-1.526356	0.134130	0.865462
C	-1.774553	-0.996685	-1.242931
C	-2.904281	0.094120	1.038823
C	-3.144638	-1.039982	-1.068168
C	-3.705443	-0.488750	0.075268
H	3.381495	0.363451	0.478372
H	1.099056	0.025047	1.337624
H	3.264797	-1.024531	2.469837
H	1.715235	-1.816366	2.168680
H	3.173723	-2.772973	2.302667
H	2.352308	-2.768112	-1.390874
H	1.180554	-2.803025	-0.073570
H	2.617584	-3.805151	0.001422
H	4.781208	-1.957038	-0.893503
H	4.831026	-2.931922	0.568188
H	5.138191	-1.201070	0.660346
H	2.756900	0.679272	-1.748200
H	0.665307	2.363738	2.015426
H	1.508528	4.232752	-1.578702
H	-0.938130	0.583991	1.651825
H	-1.332392	-1.423847	-2.133525
H	-3.336194	0.522520	1.932554
H	-3.766710	-1.499193	-1.823985

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	1.732735
O2	C8	1.405188
O2	H32	0.967794
O3	C9	1.394913
O3	C14	1.358247
N4	C9	1.453208
N4	N5	1.339320
N4	C13	1.334523
N5	C15	1.307201
N6	C15	1.346241
N6	C13	1.309670
C7	C8	1.543865
C7	C12	1.533384
C7	C10	1.529852
C7	C11	1.529491
C8	C9	1.537577
C8	H21	1.101204
C9	H22	1.092736
C10	H23	1.092618
C10	H24	1.091772
C10	H25	1.091121
C11	H28	1.091970
C11	H26	1.089987
C11	H27	1.089376
C12	H31	1.092589
C12	H30	1.091497
C12	H29	1.089946
C13	H33	1.078782
C14	C17	1.392939
C14	C16	1.389119
C15	H34	1.078300
C16	C18	1.389364
C16	H35	1.080163
C17	C19	1.381865
C17	H36	1.082188
C18	C20	1.382041
C18	H37	1.081125
C19	C20	1.387734
C19	H38	1.081253

Solvation input


CPCM Dielectric	-0.03361131Eh
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	-1319.32106693	Eh
Nuclear Repulsion	1728.47325054	Eh
Electronic Energy	-3047.79431746	Eh
One Electron Energy	-5237.23672143	Eh
Two Electron Energy	2189.44240397	Eh
Potential Energy	-2634.27790243	Eh
Kinetic Energy	1314.95683550	Eh
Virial Ratio	2.00331892
Dispersion correction	-0.019814582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.64783	-33.94246	0.70537
y	-13.56039	13.16457	-0.39582
z	5.14900	-3.53383	1.61517
μ [Debye]			4.59145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32106693	Eh
Final Single Point Energy	-1319.34088151
CPCM Dielectric	-0.03361131	Eh
Nuclear Repulsion	1728.47325054	Eh
Dispersion correction	-0.019814582	Eh

Report data

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