triadimenol_RR_CONF1_water

Title:	triadimenol_RR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205744
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_CONF1_water
Cl	-5.681735	-0.033018	0.427160
O	2.533796	-1.257128	-1.498306
O	0.020895	-1.020007	-0.484469
N	1.148152	0.998681	-0.185358
N	1.173339	1.979111	0.726107
N	1.372123	2.823395	-1.341012
C	3.623006	-0.789936	0.592226
C	2.317793	-1.216628	-0.109904
C	1.063636	-0.390743	0.213977
C	4.229243	0.503971	0.042534
C	3.378901	-0.641446	2.094861
C	4.635230	-1.922177	0.380058
C	1.268030	1.517848	-1.410831
C	-1.278529	-0.725054	-0.212719
C	1.313513	3.048119	-0.013375
C	-1.705266	0.146921	0.780890
C	-2.215030	-1.379088	-1.009251
C	-3.065061	0.356663	0.974811
C	-3.567198	-1.170785	-0.813958
C	-3.986928	-0.299641	0.180882
H	2.079057	-2.218722	0.275162
H	0.886612	-0.393937	1.291916
H	4.361019	0.475133	-1.038661
H	3.649651	1.391115	0.295316
H	5.218761	0.648973	0.481479
H	2.904209	-1.529827	2.518107
H	2.756608	0.221330	2.336596
H	4.328861	-0.502624	2.613292
H	4.256432	-2.874089	0.760218
H	5.562091	-1.702680	0.912579
H	4.885535	-2.057643	-0.671962
H	1.858272	-1.810572	-1.902851
H	1.264095	0.931937	-2.314068
H	1.369699	4.032582	0.423456
H	-1.015456	0.680119	1.419097
H	-1.882811	-2.057702	-1.783808
H	-3.388491	1.037456	1.749965
H	-4.283932	-1.686835	-1.437415

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	1.733237
O2	C8	1.405688
O2	H32	0.962439
O3	C9	1.403962
O3	C14	1.359907
N4	C9	1.448140
N4	N5	1.338897
N4	C13	1.336297
N5	C15	1.307387
N6	C15	1.347797
N6	C13	1.311550
C7	C8	1.542282
C7	C12	1.533487
C7	C10	1.530974
C7	C11	1.529558
C8	C9	1.536195
C8	H21	1.099756
C9	H22	1.092383
C10	H25	1.092174
C10	H23	1.089578
C10	H24	1.089427
C11	H26	1.092561
C11	H28	1.091085
C11	H27	1.090902
C12	H29	1.092770
C12	H30	1.091251
C12	H31	1.089839
C13	H33	1.076636
C14	C17	1.392572
C14	C16	1.389138
C15	H34	1.078492
C16	C18	1.389475
C16	H35	1.080484
C17	C19	1.381987
C17	H36	1.082047
C18	C20	1.382352
C18	H37	1.081180
C19	C20	1.387361
C19	H38	1.081071

Solvation input


CPCM Dielectric	-0.02795538Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32183412	Eh
Nuclear Repulsion	1732.60432943	Eh
Electronic Energy	-3051.92616355	Eh
One Electron Energy	-5245.52865115	Eh
Two Electron Energy	2193.60248759	Eh
Potential Energy	-2634.26813397	Eh
Kinetic Energy	1314.94629985	Eh
Virial Ratio	2.00332754
Dispersion correction	-0.020666655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.42321	-39.86855	0.55466
y	-6.94671	5.14053	-1.80618
z	5.03447	-4.55698	0.47749
μ [Debye]			4.95354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32183412	Eh
Final Single Point Energy	-1319.34250078
CPCM Dielectric	-0.02795538	Eh
Nuclear Repulsion	1732.60432943	Eh
Dispersion correction	-0.020666655	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License