triadimenol_RR_CONF10_octanol

Title:	triadimenol_RR_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467003
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_CONF10_octanol
Cl	5.437030	-0.994282	0.446153
O	-2.633459	0.964114	-1.656336
O	0.050823	0.810404	-0.998050
N	-1.278940	-0.750447	0.089911
N	-1.895665	-1.465630	-0.858805
N	-1.266992	-2.849408	0.695593
C	-3.232028	1.772497	0.603485
C	-2.140478	1.538077	-0.466046
C	-0.952223	0.676860	-0.038253
C	-3.949813	0.494966	1.040703
C	-2.606975	2.457495	1.820543
C	-4.263641	2.729115	-0.006952
C	-0.890942	-1.624228	1.011820
C	1.304992	0.382620	-0.627248
C	-1.890136	-2.722932	-0.466203
C	1.879486	-0.667747	-1.324540
C	1.992983	1.008915	0.402680
C	3.159775	-1.091525	-0.999360
C	3.266355	0.579815	0.737907
C	3.841390	-0.467231	0.033057
H	-1.692347	2.519473	-0.671743
H	-0.614386	0.967022	0.958298
H	-3.317645	-0.165235	1.636060
H	-4.802773	0.753268	1.671076
H	-4.342421	-0.072446	0.194908
H	-3.388102	2.766427	2.516780
H	-2.048751	3.353740	1.539376
H	-1.932662	1.803071	2.375990
H	-4.992651	3.023959	0.749102
H	-4.824914	2.273581	-0.825174
H	-3.796700	3.642805	-0.383060
H	-3.104335	1.624374	-2.175931
H	-0.346262	-1.326024	1.894495
H	-2.344867	-3.514129	-1.041060
H	1.337210	-1.149605	-2.128357
H	1.552221	1.840628	0.938728
H	3.612132	-1.907729	-1.546297
H	3.805876	1.069040	1.537644
H	-2.335604	-0.997677	-1.652281

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	1.730462
O2	H32	0.963144
O2	C8	1.410409
O3	C14	1.376021
O3	C9	1.394685
N4	C13	1.328139
N4	C9	1.469822
N4	N5	1.338618
N5	C15	1.317185
N5	H39	1.020848
N6	C15	1.324415
N6	C13	1.320030
C7	C12	1.533616
C7	C11	1.530080
C7	C8	1.546069
C7	C10	1.529203
C8	H21	1.098304
C8	C9	1.528611
C9	H22	1.091532
C10	H23	1.090849
C10	H24	1.091618
C10	H25	1.091543
C11	H27	1.092668
C11	H26	1.091029
C11	H28	1.091554
C12	H29	1.090874
C12	H31	1.092850
C12	H30	1.091799
C13	H33	1.079221
C14	C17	1.387922
C14	C16	1.385471
C15	H34	1.078533
C16	C18	1.387253
C16	H35	1.082761
C17	C19	1.384912
C17	H36	1.083220
C18	C20	1.385723
C18	H37	1.081645
C19	C20	1.387005
C19	H38	1.081667

Solvation input


CPCM Dielectric	-0.10238203Eh
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	-1319.76684886	Eh
Nuclear Repulsion	1762.18112735	Eh
Electronic Energy	-3081.94797621	Eh
One Electron Energy	-5282.66639372	Eh
Two Electron Energy	2200.71841751	Eh
Potential Energy	-2635.02086102	Eh
Kinetic Energy	1315.25401215	Eh
Virial Ratio	2.00343115

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-38.94807	34.92213	-4.02594
y	16.83484	-16.73643	0.09841
z	4.68061	-5.20636	-0.52575
μ [Debye]			10.32304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76684886	Eh
Dispersion correction	-0.02165542	Eh
Final Single Point Energy	-1319.78850429	Eh
CPCM Dielectric	-0.10238203	Eh
Nuclear Repulsion	1762.18112735	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License