triadimenol_RS_CONF16_water

Title:	triadimenol_RS_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205683
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_CONF16_water
Cl	-5.684801	-0.099197	0.243553
O	1.955977	-2.389455	-0.782139
O	0.036522	-0.596937	-0.918034
N	1.226976	1.096435	0.134017
N	1.150480	1.716808	1.316431
N	1.609147	3.185086	-0.315599
C	3.595663	-0.938109	0.326592
C	2.313637	-1.048897	-0.538880
C	1.058098	-0.334611	0.005595
C	4.651386	-1.855222	-0.304376
C	4.172264	0.481866	0.326357
C	3.349061	-1.378760	1.771423
C	1.502172	1.983861	-0.826232
C	-1.268352	-0.449139	-0.565663
C	1.390321	2.961495	0.996087
C	-1.712892	0.033277	0.659262
C	-2.192398	-0.823183	-1.538662
C	-3.076521	0.137131	0.904596
C	-3.548453	-0.718905	-1.293111
C	-3.985429	-0.236468	-0.067501
H	2.541756	-0.620077	-1.521993
H	0.807288	-0.710401	1.002110
H	4.813075	-1.614743	-1.357716
H	5.604947	-1.725872	0.209539
H	4.390137	-2.910958	-0.239398
H	5.182377	0.459713	0.739144
H	3.608948	1.179279	0.944134
H	4.246751	0.892993	-0.682539
H	4.290051	-1.384404	2.323915
H	2.940884	-2.390313	1.845481
H	2.673325	-0.706884	2.303559
H	1.912642	-2.863422	0.056357
H	1.608138	1.724387	-1.867532
H	1.402042	3.743694	1.738256
H	-1.033584	0.344669	1.439912
H	-1.844989	-1.202748	-2.490769
H	-3.414150	0.517092	1.858942
H	-4.255936	-1.015593	-2.055161

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	1.733050
O2	C8	1.408613
O2	H32	0.964157
O3	C9	1.401971
O3	C14	1.359671
N4	C9	1.446687
N4	N5	1.337467
N4	C13	1.336165
N5	C15	1.307436
N6	C15	1.348480
N6	C13	1.309630
C7	C8	1.550776
C7	C10	1.534199
C7	C11	1.532579
C7	C12	1.530530
C8	C9	1.543708
C8	H21	1.096556
C9	H22	1.094151
C10	H23	1.092474
C10	H24	1.090926
C10	H25	1.089519
C11	H28	1.091991
C11	H26	1.091427
C11	H27	1.088742
C12	H30	1.093313
C12	H31	1.091423
C12	H29	1.091211
C13	H33	1.078360
C14	C17	1.393017
C14	C16	1.389526
C15	H34	1.078326
C16	C18	1.389409
C16	H35	1.080666
C17	C19	1.382047
C17	H36	1.082252
C18	C20	1.382267
C18	H37	1.081268
C19	C20	1.387737
C19	H38	1.081331

Solvation input


CPCM Dielectric	-0.03226550Eh
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	-1319.31844004	Eh
Nuclear Repulsion	1725.90267282	Eh
Electronic Energy	-3045.22111286	Eh
One Electron Energy	-5232.06386143	Eh
Two Electron Energy	2186.84274856	Eh
Potential Energy	-2634.25467177	Eh
Kinetic Energy	1314.93623172	Eh
Virial Ratio	2.00333264
Dispersion correction	-0.020445587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.12118	-39.73516	1.38601
y	-7.55039	6.52681	-1.02359
z	3.64457	-3.14690	0.49767
μ [Debye]			4.55857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31844004	Eh
Final Single Point Energy	-1319.33888563
CPCM Dielectric	-0.0322655	Eh
Nuclear Repulsion	1725.90267282	Eh
Dispersion correction	-0.020445587	Eh

Report data

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