triadimenol_RR_CONF4_gas

Title:	triadimenol_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433049
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF4_gas
Cl	-5.654894	-0.188293	0.485280
O	2.715743	-0.900455	-1.588004
O	0.043113	-0.955115	-0.635434
N	1.144610	1.053821	-0.231966
N	1.200152	1.981989	0.730560
N	1.204484	2.949942	-1.289583
C	3.531155	-0.986641	0.736954
C	2.352630	-1.135382	-0.255948
C	1.069599	-0.355453	0.094666
C	4.170986	0.405129	0.722347
C	3.059169	-1.299252	2.159560
C	4.592027	-2.021632	0.342660
C	1.139390	1.650846	-1.435660
C	-1.254700	-0.708827	-0.315951
C	1.241165	3.101324	0.049558
C	-1.681306	0.170030	0.672251
C	-2.193649	-1.420080	-1.057607
C	-3.040054	0.323047	0.915818
C	-3.543798	-1.262955	-0.813340
C	-3.966314	-0.389173	0.178215
H	2.048792	-2.187496	-0.207830
H	0.877860	-0.402811	1.169933
H	4.547925	0.695511	-0.262767
H	3.494418	1.184625	1.068319
H	5.039103	0.413987	1.383420
H	2.506945	-2.241007	2.205454
H	2.427196	-0.513155	2.575287
H	3.917314	-1.396845	2.825530
H	4.195137	-3.037883	0.387390
H	5.440585	-1.970086	1.026506
H	4.971358	-1.861728	-0.666318
H	3.293463	-0.132836	-1.626623
H	1.064603	1.112755	-2.366833
H	1.294679	4.061622	0.537818
H	-0.991195	0.763109	1.256076
H	-1.855485	-2.101450	-1.827083
H	-3.368165	1.010094	1.683307
H	-4.266199	-1.820579	-1.392942

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	1.727988
O2	H32	0.961504
O2	C8	1.400505
O3	C14	1.359061
O3	C9	1.395104
N4	C13	1.343631
N4	N5	1.338296
N4	C9	1.448575
N5	C15	1.310861
N6	C15	1.348169
N6	C13	1.308903
C7	C10	1.531868
C7	C11	1.531112
C7	C12	1.533663
C7	C8	1.548192
C8	H21	1.096165
C8	C9	1.541878
C9	H22	1.093255
C10	H24	1.088602
C10	H25	1.091203
C10	H23	1.094008
C11	H28	1.090621
C11	H26	1.092685
C11	H27	1.090948
C12	H29	1.091920
C12	H31	1.089724
C12	H30	1.091033
C13	H33	1.078062
C14	C17	1.391963
C14	C16	1.389577
C15	H34	1.078626
C16	H35	1.081133
C16	C18	1.388861
C17	H36	1.081995
C17	C19	1.381035
C18	H37	1.081078
C18	C20	1.381764
C19	H38	1.081086
C19	C20	1.387514

Total SCF energy

	Value	Units
Total Energy	-1319.30261876	Eh
Nuclear Repulsion	1728.41260663	Eh
Electronic Energy	-3047.71522538	Eh
One Electron Energy	-5236.87323113	Eh
Two Electron Energy	2189.15800574	Eh
Potential Energy	-2634.25793418	Eh
Kinetic Energy	1314.95531543	Eh
Virial Ratio	2.00330605
Dispersion correction	-0.020423190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.46029	-39.31136	1.14892
y	-7.21268	6.54122	-0.67146
z	6.47709	-5.93462	0.54247
μ [Debye]			3.65273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30261876	Eh
Final Single Point Energy	-1319.32304194
Nuclear Repulsion	1728.41260663	Eh
Dispersion correction	-0.020423190	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License