triadimenol_RR_CONF35_octanol

Title:	triadimenol_RR_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205757
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_CONF35_octanol
Cl	-5.480981	-0.468947	0.542181
O	3.600040	0.543356	-0.209686
O	0.264351	-0.626267	-0.594469
N	1.130488	1.521893	-0.516920
N	1.405968	1.764988	-1.801774
N	0.831884	3.655307	-0.748875
C	2.990313	-1.566802	0.723728
C	2.607407	-0.445669	-0.268479
C	1.223328	0.184722	0.019834
C	3.258780	-1.006265	2.122656
C	1.897387	-2.634154	0.816008
C	4.265904	-2.234499	0.201492
C	0.791168	2.658481	0.098479
C	-1.050455	-0.517938	-0.273293
C	1.213328	3.054623	-1.894329
C	-1.935025	-1.125075	-1.160761
C	-1.541993	0.111712	0.863535
C	-3.294851	-1.113744	-0.912789
C	-2.908428	0.124507	1.111805
C	-3.777250	-0.486518	0.226993
H	2.549867	-0.885557	-1.273389
H	1.064778	0.279761	1.097732
H	2.384914	-0.514038	2.556018
H	3.526247	-1.817886	2.802295
H	4.081832	-0.291928	2.133098
H	2.261780	-3.473869	1.411204
H	1.619692	-3.029048	-0.162887
H	0.989447	-2.278435	1.305737
H	4.568385	-3.047327	0.864991
H	5.101239	-1.537057	0.137481
H	4.112973	-2.665670	-0.790938
H	3.623776	1.011204	-1.050806
H	0.530901	2.709948	1.144334
H	1.355444	3.586421	-2.822311
H	-1.553829	-1.611700	-2.049387
H	-0.896723	0.588850	1.587637
H	-3.970827	-1.589572	-1.610166
H	-3.279379	0.613609	2.002158

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	1.732730
O2	C8	1.402479
O2	H32	0.962771
O3	C9	1.398109
O3	C14	1.357794
N4	C9	1.443866
N4	N5	1.336351
N4	C13	1.336296
N5	C15	1.307224
N6	C15	1.348475
N6	C13	1.308942
C7	C8	1.545326
C7	C12	1.531562
C7	C10	1.530776
C7	C11	1.530439
C8	C9	1.547964
C8	H21	1.098479
C9	H22	1.093634
C10	H23	1.092580
C10	H24	1.091868
C10	H25	1.089863
C11	H26	1.091862
C11	H27	1.091463
C11	H28	1.091204
C12	H31	1.092801
C12	H29	1.091978
C12	H30	1.090095
C13	H33	1.078981
C14	C16	1.392364
C14	C17	1.389405
C15	H34	1.078961
C16	C18	1.382297
C16	H35	1.082483
C17	C19	1.388865
C17	H36	1.080906
C18	C20	1.387525
C18	H37	1.081522
C19	C20	1.382424
C19	H38	1.081459

Solvation input


CPCM Dielectric	-0.02655803Eh
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	-1319.32890920	Eh
Nuclear Repulsion	1726.41965815	Eh
Electronic Energy	-3045.74856735	Eh
One Electron Energy	-5233.12220883	Eh
Two Electron Energy	2187.37364148	Eh
Potential Energy	-2634.27563262	Eh
Kinetic Energy	1314.94672343	Eh
Virial Ratio	2.00333260
Dispersion correction	-0.020031187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.40519	-33.80624	0.59895
y	-12.69786	11.80860	-0.88926
z	6.55854	-5.95358	0.60496
μ [Debye]			3.12910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.3289092	Eh
Final Single Point Energy	-1319.34894038
CPCM Dielectric	-0.02655803	Eh
Nuclear Repulsion	1726.41965815	Eh
Dispersion correction	-0.020031187	Eh

Report data

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