triadimenol_RR_CONF8_octanol

Title:	triadimenol_RR_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467010
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_CONF8_octanol
Cl	5.618228	-0.781633	0.083252
O	-2.580323	1.015533	-1.611549
O	0.042352	0.808178	-0.766783
N	-1.304813	-0.795953	0.233109
N	-1.868799	-1.480924	-0.768751
N	-1.410030	-2.899139	0.814697
C	-3.380379	1.607072	0.594044
C	-2.164357	1.484702	-0.346580
C	-0.986619	0.633969	0.152694
C	-4.295590	2.683732	-0.001038
C	-4.185717	0.314365	0.742980
C	-2.915653	2.079629	1.972983
C	-1.025177	-1.689120	1.175280
C	1.318164	0.404178	-0.484562
C	-1.934843	-2.741543	-0.391710
C	2.141411	0.220392	-1.589119
C	1.819342	0.216862	0.795937
C	3.466250	-0.137150	-1.417933
C	3.146909	-0.152762	0.967018
C	3.962418	-0.326521	-0.136303
H	-1.738425	2.492504	-0.430910
H	-0.710126	0.923382	1.167217
H	-3.771036	3.634747	-0.120375
H	-4.695426	2.397166	-0.973879
H	-5.144573	2.858595	0.661555
H	-3.652052	-0.463654	1.290670
H	-4.509064	-0.094199	-0.215262
H	-5.090445	0.522616	1.317103
H	-3.778895	2.349345	2.582919
H	-2.276312	2.962955	1.905772
H	-2.371778	1.310137	2.524550
H	-2.039840	1.416376	-2.301760
H	-0.550730	-1.415192	2.104728
H	-2.364223	-3.512223	-1.011821
H	1.747470	0.367917	-2.586565
H	1.218670	0.368030	1.682553
H	4.101242	-0.271582	-2.282916
H	3.532069	-0.294927	1.967585
H	-2.239253	-0.989320	-1.583879

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	1.731196
O2	H32	0.963944
O2	C8	1.411841
O3	C14	1.367685
O3	C9	1.390888
N4	N5	1.338278
N4	C13	1.328017
N4	C9	1.467103
N5	H39	1.021442
N5	C15	1.317453
N6	C13	1.319954
N6	C15	1.325022
C7	C12	1.529952
C7	C8	1.542225
C7	C10	1.533274
C7	C11	1.530308
C8	H21	1.097358
C8	C9	1.536258
C9	H22	1.090626
C10	H23	1.092624
C10	H24	1.090142
C10	H25	1.091045
C11	H27	1.090736
C11	H26	1.090906
C11	H28	1.091567
C12	H30	1.092492
C12	H29	1.090851
C12	H31	1.091854
C13	H33	1.078893
C14	C16	1.389805
C14	C17	1.387784
C15	H34	1.078356
C16	C18	1.382874
C16	H35	1.082521
C17	H36	1.081548
C17	C19	1.388641
C18	H37	1.081426
C18	C20	1.387307
C19	H38	1.081524
C19	C20	1.382955

Solvation input


CPCM Dielectric	-0.10534754Eh
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	-1319.76708388	Eh
Nuclear Repulsion	1754.29263411	Eh
Electronic Energy	-3074.05971799	Eh
One Electron Energy	-5266.52357889	Eh
Two Electron Energy	2192.46386090	Eh
Potential Energy	-2635.01415379	Eh
Kinetic Energy	1315.24706991	Eh
Virial Ratio	2.00343663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.77511	36.32940	-3.44571
y	14.77292	-14.97679	-0.20387
z	5.25655	-5.68182	-0.42527
μ [Debye]			8.83996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76708388	Eh
Dispersion correction	-0.02133455	Eh
Final Single Point Energy	-1319.78841844	Eh
CPCM Dielectric	-0.10534754	Eh
Nuclear Repulsion	1754.29263411	Eh

Report data

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