triadimenol_RR_CONF9_octanol

Title:	triadimenol_RR_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465981
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_CONF9_octanol
Cl	5.432790	-1.001067	0.192216
O	-2.755829	0.446490	-1.615287
O	-0.038317	0.604353	-1.159405
N	-1.192008	-0.635770	0.428522
N	-1.794896	-1.623463	-0.243085
N	-1.015699	-2.471107	1.601621
C	-3.265158	1.846365	0.353307
C	-2.225396	1.361294	-0.681537
C	-0.961624	0.709044	-0.118975
C	-4.409603	2.500864	-0.429011
C	-3.845987	0.723065	1.212092
C	-2.630159	2.910289	1.250696
C	-0.710542	-1.188128	1.535638
C	1.238875	0.233227	-0.807487
C	-1.689429	-2.714707	0.487480
C	2.056240	1.095504	-0.091606
C	1.702973	-1.007404	-1.214077
C	3.350993	0.713008	0.219086
C	3.000957	-1.390256	-0.911234
C	3.813438	-0.527810	-0.192927
H	-1.852958	2.258720	-1.193296
H	-0.574848	1.282432	0.726398
H	-4.048496	3.279562	-1.105703
H	-4.981291	1.779911	-1.016171
H	-5.110743	2.971446	0.261800
H	-4.679764	1.109454	1.801558
H	-3.128272	0.316750	1.925987
H	-4.239396	-0.098503	0.610549
H	-3.389393	3.359811	1.892681
H	-2.180487	3.715963	0.665550
H	-1.860845	2.506276	1.911475
H	-3.243312	0.914374	-2.301166
H	-0.152540	-0.621887	2.265353
H	-2.111994	-3.659730	0.185305
H	1.698023	2.070474	0.215170
H	1.061029	-1.672342	-1.778222
H	3.992718	1.384971	0.772461
H	3.367024	-2.355722	-1.232832
H	-2.297072	-1.431673	-1.110300

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	1.730494
O2	H32	0.962801
O2	C8	1.410714
O3	C14	1.375791
O3	C9	1.394973
N4	N5	1.337934
N4	C13	1.327635
N4	C9	1.470155
N5	C15	1.317445
N5	H39	1.020307
N6	C13	1.320420
N6	C15	1.324599
C7	C12	1.529858
C7	C10	1.533018
C7	C11	1.528619
C7	C8	1.545089
C8	H21	1.098172
C8	C9	1.529387
C9	H22	1.092257
C10	H24	1.091493
C10	H23	1.093015
C10	H25	1.090992
C11	H27	1.090804
C11	H26	1.091765
C11	H28	1.091604
C12	H30	1.092571
C12	H29	1.091170
C12	H31	1.091650
C13	H33	1.079110
C14	C16	1.387117
C14	C17	1.385593
C15	H34	1.078397
C16	C18	1.385358
C16	H35	1.083050
C17	C19	1.386742
C17	H36	1.082818
C18	H37	1.081466
C18	C20	1.386809
C19	H38	1.081460
C19	C20	1.385606

Solvation input


CPCM Dielectric	-0.10219717Eh
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	-1319.76643827	Eh
Nuclear Repulsion	1766.11638233	Eh
Electronic Energy	-3085.88282060	Eh
One Electron Energy	-5290.54697248	Eh
Two Electron Energy	2204.66415189	Eh
Potential Energy	-2635.02897070	Eh
Kinetic Energy	1315.26253243	Eh
Virial Ratio	2.00342434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.16367	35.26968	-3.89398
y	17.63394	-17.63808	-0.00414
z	3.08468	-3.28878	-0.20410
μ [Debye]			9.91131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76643827	Eh
Dispersion correction	-0.02182688	Eh
Final Single Point Energy	-1319.78826516	Eh
CPCM Dielectric	-0.10219717	Eh
Nuclear Repulsion	1766.11638233	Eh

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