triadimenol_RS_CONF2_gas

Title:	triadimenol_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205715
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_CONF2_gas
Cl	-5.661119	-0.044500	0.287398
O	1.920178	-2.413430	-0.798642
O	0.042206	-0.542534	-0.955098
N	1.267800	1.073218	0.178071
N	1.225054	1.612132	1.401590
N	1.637257	3.190075	-0.135190
C	3.568571	-1.077084	0.279761
C	2.295507	-1.078500	-0.598422
C	1.070465	-0.341761	-0.021243
C	3.272536	-1.567024	1.699150
C	4.581975	-2.022732	-0.379924
C	4.214481	0.311085	0.343632
C	1.512781	2.032092	-0.728597
C	-1.260890	-0.387444	-0.589543
C	1.455387	2.880668	1.165619
C	-1.685701	0.092797	0.642326
C	-2.198258	-0.749027	-1.551694
C	-3.045135	0.193286	0.906485
C	-3.549836	-0.644094	-1.285589
C	-3.972112	-0.174537	-0.050526
H	2.557058	-0.592886	-1.555494
H	0.814711	-0.759615	0.956657
H	2.653096	-0.862636	2.257655
H	2.778760	-2.538885	1.697988
H	4.204215	-1.675051	2.256692
H	4.243851	-3.056588	-0.389656
H	5.526005	-1.984387	0.165939
H	4.790612	-1.727682	-1.411119
H	5.206774	0.225814	0.789679
H	3.662076	1.019265	0.957642
H	4.348819	0.746267	-0.649006
H	1.160268	-2.437777	-1.385856
H	1.580579	1.847463	-1.789251
H	1.487719	3.610036	1.959407
H	-0.991502	0.414000	1.406465
H	-1.862985	-1.116285	-2.512899
H	-3.373544	0.568505	1.865648
H	-4.272837	-0.929434	-2.036953

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	1.727382
O2	C8	1.401070
O2	H32	0.960664
O3	C9	1.403464
O3	C14	1.362256
N4	C9	1.442509
N4	C13	1.342200
N4	N5	1.337630
N5	C15	1.310694
N6	C15	1.349412
N6	C13	1.307115
C7	C8	1.546577
C7	C11	1.535064
C7	C12	1.532414
C7	C10	1.530472
C8	C9	1.541638
C8	H21	1.104634
C9	H22	1.093755
C10	H23	1.091694
C10	H25	1.091123
C10	H24	1.090105
C11	H28	1.092679
C11	H27	1.091160
C11	H26	1.087787
C12	H31	1.092136
C12	H29	1.091272
C12	H30	1.087970
C13	H33	1.078736
C14	C17	1.391092
C14	C16	1.388739
C15	H34	1.078482
C16	C18	1.388502
C16	H35	1.081199
C17	C19	1.381516
C17	H36	1.082221
C18	C20	1.382190
C18	H37	1.081034
C19	C20	1.387149
C19	H38	1.081063

Total SCF energy

	Value	Units
Total Energy	-1319.30511605	Eh
Nuclear Repulsion	1727.21787447	Eh
Electronic Energy	-3046.52299052	Eh
One Electron Energy	-5234.40417996	Eh
Two Electron Energy	2187.88118944	Eh
Potential Energy	-2634.25088648	Eh
Kinetic Energy	1314.94577043	Eh
Virial Ratio	2.00331523
Dispersion correction	-0.020433435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.10815	-39.65579	0.45236
y	-8.29692	7.77367	-0.52325
z	1.86493	-2.29634	-0.43141
μ [Debye]			2.07205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30511605	Eh
Final Single Point Energy	-1319.32554948
Nuclear Repulsion	1727.21787447	Eh
Dispersion correction	-0.020433435	Eh

Report data

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