triadimenol_RR_CONF4_water

Title:	triadimenol_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205725
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF4_water
Cl	-5.641432	-0.031466	0.472199
O	2.726760	-0.930220	-1.561803
O	0.045424	-0.997030	-0.564693
N	1.137959	1.034746	-0.285765
N	1.181525	2.028679	0.609662
N	1.139829	2.853947	-1.473035
C	3.539190	-1.004081	0.770668
C	2.363565	-1.153268	-0.219905
C	1.088542	-0.356912	0.123037
C	4.069673	0.426252	0.876467
C	3.099012	-1.482223	2.155453
C	4.672462	-1.916242	0.288545
C	1.102620	1.544965	-1.522761
C	-1.251084	-0.704335	-0.267819
C	1.192662	3.093348	-0.147584
C	-1.659884	0.166010	0.734849
C	-2.201944	-1.361590	-1.044221
C	-3.015712	0.369547	0.959498
C	-3.550433	-1.159233	-0.818317
C	-3.952004	-0.290820	0.186650
H	2.053852	-2.201960	-0.161660
H	0.918701	-0.357977	1.201701
H	4.349197	0.853466	-0.090351
H	3.358029	1.103150	1.346151
H	4.973518	0.437131	1.487618
H	2.691514	-2.494793	2.119685
H	2.347619	-0.835885	2.612123
H	3.954042	-1.497896	2.832773
H	4.337761	-2.949771	0.174972
H	5.486490	-1.913075	1.015420
H	5.091261	-1.593920	-0.665154
H	3.304566	-0.160700	-1.617798
H	1.030068	0.950516	-2.418175
H	1.232934	4.085489	0.273062
H	-0.961402	0.702625	1.360459
H	-1.883183	-2.038815	-1.825799
H	-3.324561	1.048747	1.741955
H	-4.279456	-1.677600	-1.425399

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	1.732908
O2	C8	1.407960
O2	H32	0.963928
O3	C9	1.403859
O3	C14	1.361887
N4	C9	1.451300
N4	C13	1.338556
N4	N5	1.338503
N5	C15	1.306547
N6	C15	1.347933
N6	C13	1.310455
C7	C8	1.544534
C7	C12	1.532575
C7	C11	1.529708
C7	C10	1.529202
C8	C9	1.541907
C8	H21	1.095020
C9	H22	1.091954
C10	H23	1.093335
C10	H25	1.091128
C10	H24	1.088683
C11	H26	1.092077
C11	H27	1.091280
C11	H28	1.090910
C12	H29	1.092294
C12	H30	1.091329
C12	H31	1.090333
C13	H33	1.077218
C14	C17	1.392451
C14	C16	1.389230
C15	H34	1.078382
C16	C18	1.389303
C16	H35	1.080380
C17	C19	1.382173
C17	H36	1.082177
C18	C20	1.382035
C18	H37	1.081175
C19	C20	1.387573
C19	H38	1.081077

Solvation input


CPCM Dielectric	-0.02874297Eh
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	-1319.31866543	Eh
Nuclear Repulsion	1728.45754821	Eh
Electronic Energy	-3047.77621364	Eh
One Electron Energy	-5237.19338281	Eh
Two Electron Energy	2189.41716917	Eh
Potential Energy	-2634.26403706	Eh
Kinetic Energy	1314.94537163	Eh
Virial Ratio	2.00332584
Dispersion correction	-0.020372076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.49675	-38.99899	1.49776
y	-7.77399	6.85466	-0.91933
z	6.82069	-5.96032	0.86037
μ [Debye]			4.97355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31866543	Eh
CPCM Dielectric	-0.02874297	Eh
Nuclear Repulsion	1728.45754821	Eh
Dispersion correction	-0.020372076	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License