triadimenol_RS_CONF19_water

Title:	triadimenol_RS_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205681
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_CONF19_water
Cl	-5.686916	-0.014015	0.047174
O	1.932326	-2.403016	-0.660844
O	0.059973	-0.588548	-0.925847
N	1.210844	1.037862	0.257754
N	1.180242	1.568332	1.484748
N	1.493777	3.166095	-0.057133
C	3.626238	-0.907205	0.288286
C	2.321279	-1.052753	-0.537046
C	1.061725	-0.382933	0.033348
C	4.201064	0.511000	0.201317
C	3.426466	-1.295882	1.752452
C	4.662308	-1.851198	-0.338216
C	1.397611	2.001705	-0.648979
C	-1.251983	-0.425742	-0.610871
C	1.360544	2.840966	1.245065
C	-1.734942	-0.062717	0.640086
C	-2.141869	-0.658028	-1.657080
C	-3.104970	0.060795	0.838031
C	-3.503541	-0.534771	-1.458538
C	-3.980116	-0.173911	-0.206108
H	2.511249	-0.614264	-1.529027
H	0.802301	-0.827222	0.998921
H	4.232043	0.877083	-0.827346
H	3.662027	1.236626	0.808200
H	5.227776	0.509897	0.571768
H	4.383264	-1.277436	2.277826
H	3.019053	-2.302757	1.855155
H	2.763915	-0.607128	2.279252
H	4.786093	-1.667060	-1.408830
H	4.414189	-2.904324	-0.199372
H	5.635471	-1.695677	0.129115
H	2.523588	-2.835452	-1.284030
H	1.450932	1.822417	-1.711057
H	1.388568	3.567986	2.041021
H	-1.081707	0.134364	1.478441
H	-1.761993	-0.941563	-2.629981
H	-3.474937	0.344584	1.813540
H	-4.184183	-0.721392	-2.277784

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	1.732883
O2	C8	1.410610
O2	H32	0.961744
O3	C9	1.402084
O3	C14	1.359023
N4	C9	1.446117
N4	N5	1.337105
N4	C13	1.336428
N5	C15	1.307499
N6	C15	1.348770
N6	C13	1.309707
C7	C8	1.550895
C7	C12	1.535275
C7	C10	1.532741
C7	C11	1.527992
C8	C9	1.536387
C8	H21	1.101085
C9	H22	1.094086
C10	H23	1.092302
C10	H25	1.091500
C10	H24	1.088761
C11	H26	1.091705
C11	H28	1.091272
C11	H27	1.091023
C12	H29	1.093364
C12	H30	1.090832
C12	H31	1.090702
C13	H33	1.078423
C14	C17	1.392985
C14	C16	1.389219
C15	H34	1.078373
C16	C18	1.389753
C16	H35	1.080924
C17	C19	1.381579
C17	H36	1.082236
C18	C20	1.382459
C18	H37	1.081217
C19	C20	1.387777
C19	H38	1.081326

Solvation input


CPCM Dielectric	-0.03155626Eh
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	-1319.31899916	Eh
Nuclear Repulsion	1727.69277742	Eh
Electronic Energy	-3047.01177657	Eh
One Electron Energy	-5236.04329322	Eh
Two Electron Energy	2189.03151664	Eh
Potential Energy	-2634.25623888	Eh
Kinetic Energy	1314.93723972	Eh
Virial Ratio	2.00333230
Dispersion correction	-0.020415098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.87414	-40.03301	1.84113
y	-7.47710	6.47445	-1.00265
z	2.32977	-3.10569	-0.77592
μ [Debye]			5.68200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31899916	Eh
Final Single Point Energy	-1319.33941426
CPCM Dielectric	-0.03155626	Eh
Nuclear Repulsion	1727.69277742	Eh
Dispersion correction	-0.020415098	Eh

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