triadimenol_RR_CONF5_octanol

Title:	triadimenol_RR_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467041
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_CONF5_octanol
Cl	-5.532042	-0.458650	0.498772
O	3.388709	0.399046	-0.852601
O	0.168588	-0.531840	-0.859404
N	1.214930	1.426493	-0.155916
N	1.524730	2.167417	0.917676
N	1.356365	3.404065	-0.861646
C	3.115162	-1.643296	0.492552
C	2.519325	-0.658696	-0.536664
C	1.179572	-0.036280	-0.053130
C	3.513549	-0.937769	1.788526
C	2.098755	-2.749376	0.783199
C	4.358123	-2.285251	-0.130260
C	1.124381	2.156993	-1.243096
C	-1.138900	-0.459387	-0.466817
C	1.602203	3.378668	0.472082
C	-2.037132	-1.115232	-1.302133
C	-1.595918	0.205733	0.662518
C	-3.387833	-1.115711	-1.009528
C	-2.954348	0.201241	0.956152
C	-3.841034	-0.456800	0.124534
H	2.276042	-1.233623	-1.440544
H	0.999035	-0.232320	1.006325
H	4.001728	-1.643678	2.462929
H	4.215276	-0.121742	1.611475
H	2.657799	-0.528815	2.330631
H	1.198649	-2.385543	1.283627
H	2.539955	-3.497644	1.443837
H	1.788276	-3.263441	-0.129280
H	4.750266	-3.064636	0.525319
H	5.167785	-1.568921	-0.284460
H	4.131141	-2.751539	-1.092228
H	4.113204	0.055811	-1.385853
H	0.903810	1.818904	-2.242613
H	1.822142	4.252703	1.061893
H	-1.676015	-1.631489	-2.182659
H	-0.938485	0.736994	1.337476
H	-4.077831	-1.632531	-1.662826
H	-3.305261	0.719513	1.838231
H	1.348692	4.221065	-1.462990

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	1.731925
O2	H32	0.962840
O2	C8	1.405156
O3	C14	1.367077
O3	C9	1.384827
N4	C9	1.466806
N4	C13	1.312932
N4	N5	1.340725
N5	C15	1.292937
N6	C15	1.356433
N6	H39	1.014476
N6	C13	1.324579
C7	C11	1.530023
C7	C12	1.531324
C7	C8	1.543938
C7	C10	1.528407
C8	H21	1.098511
C8	C9	1.554395
C9	H22	1.092461
C10	H24	1.090719
C10	H25	1.092442
C10	H23	1.091534
C11	H27	1.091332
C11	H28	1.092373
C11	H26	1.092242
C12	H30	1.091998
C12	H31	1.092853
C12	H29	1.091330
C13	H33	1.077956
C14	C16	1.390937
C14	C17	1.388037
C15	H34	1.077120
C16	H35	1.082706
C16	C18	1.382032
C17	H36	1.081677
C17	C19	1.389810
C18	H37	1.081665
C18	C20	1.387678
C19	H38	1.081577
C19	C20	1.382324

Solvation input


CPCM Dielectric	-0.10367267Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1319.77517037	Eh
Nuclear Repulsion	1743.94203345	Eh
Electronic Energy	-3063.71720382	Eh
One Electron Energy	-5248.16868655	Eh
Two Electron Energy	2184.45148273	Eh
Potential Energy	-2635.03219748	Eh
Kinetic Energy	1315.25702711	Eh
Virial Ratio	2.00343518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	37.16201	-33.66602	3.49599
y	-10.45849	14.45268	3.99419
z	2.22564	-4.30907	-2.08343
μ [Debye]			14.49408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77517037	Eh
Dispersion correction	-0.02046104	Eh
Final Single Point Energy	-1319.79563141	Eh
CPCM Dielectric	-0.10367267	Eh
Nuclear Repulsion	1743.94203345	Eh

Report data

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