triadimenol_RS_CONF1_octanol

Title:	triadimenol_RS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433016
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF1_octanol
Cl	-5.390259	-0.598467	0.281167
O	2.992651	-0.157094	-1.444962
O	0.395158	-0.409687	-0.621640
N	1.238518	1.659578	0.045493
N	1.096469	2.468999	1.099434
N	1.243762	3.658988	-0.788400
C	3.012894	-1.731723	0.459884
C	2.706823	-0.312909	-0.079939
C	1.301457	0.219168	0.231482
C	2.779944	-1.764072	1.971732
C	2.184134	-2.836270	-0.200096
C	4.497042	-2.006387	0.193301
C	1.330054	2.383214	-1.076387
C	-0.935956	-0.392249	-0.348347
C	1.106546	3.655742	0.552300
C	-1.733798	-1.128564	-1.219858
C	-1.518040	0.287314	0.714962
C	-3.101382	-1.193080	-1.029964
C	-2.892477	0.218173	0.905642
C	-3.676317	-0.518572	0.037666
H	3.388968	0.364522	0.445399
H	1.064248	0.057877	1.285991
H	3.298670	-0.948881	2.482302
H	1.722997	-1.707375	2.239556
H	3.156386	-2.699111	2.390394
H	2.267143	-2.835745	-1.289621
H	1.125878	-2.786389	0.055097
H	2.546198	-3.810915	0.133810
H	4.787215	-2.965169	0.627670
H	5.135535	-1.239837	0.639593
H	4.725981	-2.049194	-0.872129
H	2.452378	-0.766987	-1.959564
H	1.444138	1.955263	-2.058398
H	1.007394	4.554432	1.141009
H	-1.280905	-1.657039	-2.048992
H	-0.943604	0.886184	1.408224
H	-3.710170	-1.770079	-1.712627
H	-3.336442	0.750598	1.735748

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	1.732995
O2	C8	1.403305
O2	H32	0.963680
O3	C9	1.394508
O3	C14	1.358991
N4	C9	1.453731
N4	N5	1.336462
N4	C13	1.338149
N5	C15	1.306834
N6	C15	1.347707
N6	C13	1.310718
C7	C12	1.532711
C7	C10	1.530032
C7	C11	1.530503
C7	C8	1.548587
C8	C9	1.534647
C8	H21	1.095543
C9	H22	1.092828
C10	H24	1.091825
C10	H25	1.091460
C10	H23	1.092838
C11	H28	1.092024
C11	H26	1.092683
C11	H27	1.089733
C12	H29	1.091852
C12	H31	1.090590
C12	H30	1.092908
C13	H33	1.077266
C14	C16	1.392208
C14	C17	1.389696
C15	H34	1.078913
C16	H35	1.082525
C16	C18	1.382211
C17	C19	1.389322
C17	H36	1.081311
C18	H37	1.081471
C18	C20	1.387568
C19	H38	1.081507
C19	C20	1.382238

Solvation input


CPCM Dielectric	-0.02379962Eh
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	-1319.32988728	Eh
Nuclear Repulsion	1727.67884196	Eh
Electronic Energy	-3047.00872924	Eh
One Electron Energy	-5235.35748908	Eh
Two Electron Energy	2188.34875984	Eh
Potential Energy	-2634.27388711	Eh
Kinetic Energy	1314.94399983	Eh
Virial Ratio	2.00333542
Dispersion correction	-0.020224758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.20964	-33.50927	0.70037
y	-14.82570	12.97675	-1.84896
z	3.95357	-3.74926	0.20431
μ [Debye]			5.05230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32988728	Eh
Final Single Point Energy	-1319.35011204
CPCM Dielectric	-0.02379962	Eh
Nuclear Repulsion	1727.67884196	Eh
Dispersion correction	-0.020224758	Eh

Report data

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