triadimenol_RR_CONF16_octanol

Title:	triadimenol_RR_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205768
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_RR_CONF16_octanol
Cl	-5.624713	-0.094029	0.531375
O	2.721420	-0.909930	-1.520354
O	0.060975	-0.971257	-0.580016
N	1.188275	1.051179	-0.348504
N	1.174779	2.056691	0.534267
N	1.230074	2.851896	-1.554301
C	3.539341	-0.955565	0.803835
C	2.366220	-1.155789	-0.184305
C	1.107123	-0.327762	0.096564
C	3.098772	-1.380804	2.206464
C	4.675179	-1.884703	0.358575
C	4.067801	0.477518	0.838494
C	1.213665	1.542723	-1.594099
C	-1.231762	-0.695033	-0.268971
C	1.209920	3.114383	-0.231623
C	-2.182392	-1.422390	-0.981681
C	-1.643939	0.226046	0.686799
C	-3.530560	-1.241106	-0.738326
C	-2.999914	0.406672	0.929880
C	-3.934990	-0.324269	0.221686
H	2.041633	-2.198860	-0.055915
H	0.923342	-0.286873	1.172269
H	2.337320	-0.724745	2.631901
H	2.701174	-2.398439	2.215449
H	3.946331	-1.359297	2.893319
H	5.477546	-1.879337	1.098130
H	5.121094	-1.572779	-0.587814
H	4.341709	-2.920571	0.252183
H	4.296897	0.852693	-0.160694
H	4.992555	0.518052	1.418241
H	3.369916	1.170413	1.308050
H	3.237886	-1.650603	-1.848881
H	1.206220	0.931313	-2.480502
H	1.216568	4.112963	0.176716
H	-1.862028	-2.138014	-1.728307
H	-0.946992	0.824732	1.256338
H	-4.257389	-1.815540	-1.296377
H	-3.310345	1.125538	1.675971

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	1.733229
O2	C8	1.404151
O2	H32	0.960866
O3	C9	1.402238
O3	C14	1.358020
N4	C9	1.451258
N4	C13	1.339316
N4	N5	1.338104
N5	C15	1.306344
N6	C15	1.348623
N6	C13	1.309881
C7	C8	1.546843
C7	C11	1.533519
C7	C10	1.530457
C7	C12	1.527808
C8	C9	1.532919
C8	H21	1.099926
C9	H22	1.092057
C10	H24	1.092587
C10	H23	1.091430
C10	H25	1.091141
C11	H28	1.093409
C11	H27	1.091691
C11	H26	1.091221
C12	H30	1.092209
C12	H29	1.091613
C12	H31	1.089784
C13	H33	1.076842
C14	C16	1.393091
C14	C17	1.389882
C15	H34	1.078864
C16	C18	1.381898
C16	H35	1.082682
C17	C19	1.389382
C17	H36	1.080988
C18	C20	1.387724
C18	H37	1.081515
C19	C20	1.382093
C19	H38	1.081567

Solvation input


CPCM Dielectric	-0.02540087Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32832843	Eh
Nuclear Repulsion	1727.87588455	Eh
Electronic Energy	-3047.20421297	Eh
One Electron Energy	-5236.50228523	Eh
Two Electron Energy	2189.29807226	Eh
Potential Energy	-2634.27180260	Eh
Kinetic Energy	1314.94347417	Eh
Virial Ratio	2.00333463
Dispersion correction	-0.020156002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.30827	-38.82174	1.48653
y	-8.54263	6.52886	-2.01377
z	6.70726	-6.20139	0.50586
μ [Debye]			6.49076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32832843	Eh
Final Single Point Energy	-1319.34848443
CPCM Dielectric	-0.02540087	Eh
Nuclear Repulsion	1727.87588455	Eh
Dispersion correction	-0.020156002	Eh

Report data

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