triadimenol_RR_CONF28_water

Title:	triadimenol_RR_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467052
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_CONF28_water
Cl	5.533310	-0.595286	0.382583
O	-2.611234	1.142516	-1.619253
O	0.023226	1.070263	-0.728231
N	-1.149193	-0.828125	-0.074835
N	-1.076191	-1.659303	0.981283
N	-1.443369	-2.765911	-0.855572
C	-3.507209	1.193437	0.614399
C	-2.267959	1.402134	-0.280730
C	-1.006346	0.618828	0.105081
C	-3.123312	1.385644	2.082413
C	-4.518122	2.283632	0.238335
C	-4.178687	-0.170783	0.434852
C	-1.364807	-1.487339	-1.193613
C	1.300383	0.656118	-0.423384
C	-1.266839	-2.839162	0.486555
C	2.004707	-0.043151	-1.391041
C	1.887387	0.963836	0.795953
C	3.315966	-0.425092	-1.148609
C	3.192659	0.572048	1.046243
C	3.897093	-0.117311	0.070827
H	-1.968890	2.451347	-0.149080
H	-0.774568	0.754823	1.162509
H	-2.519002	0.564808	2.471315
H	-2.568811	2.314486	2.235663
H	-4.022466	1.437383	2.698186
H	-5.398993	2.210524	0.878204
H	-4.857743	2.197811	-0.794001
H	-4.095511	3.282121	0.371997
H	-3.593810	-0.994911	0.843045
H	-4.405219	-0.393844	-0.608089
H	-5.127507	-0.174250	0.974742
H	-1.994654	1.600296	-2.201012
H	-1.444051	-1.094285	-2.192695
H	-1.279395	-3.758186	1.047203
H	1.537906	-0.280639	-2.338382
H	1.344452	1.516996	1.551806
H	3.869884	-0.963242	-1.905627
H	3.653375	0.813377	1.994280
H	-1.603477	-3.537417	-1.494935

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	1.732876
O2	H32	0.963419
O2	C8	1.406017
O3	C14	1.376800
O3	C9	1.399364
N4	N5	1.345946
N4	C13	1.316327
N4	C9	1.465076
N5	C15	1.293511
N6	C13	1.324836
N6	C15	1.355667
N6	H39	1.014712
C7	C10	1.529505
C7	C12	1.531083
C7	C11	1.533589
C7	C8	1.542903
C8	H21	1.098919
C8	C9	1.534303
C9	H22	1.091041
C10	H25	1.091023
C10	H24	1.092568
C10	H23	1.090966
C11	H28	1.092449
C11	H26	1.091197
C11	H27	1.090149
C12	H31	1.091674
C12	H29	1.089903
C12	H30	1.090321
C13	H33	1.076539
C14	C17	1.387821
C14	C16	1.386149
C15	H34	1.076610
C16	C18	1.387102
C16	H35	1.082478
C17	C19	1.385597
C17	H36	1.082626
C18	C20	1.385446
C18	H37	1.081437
C19	C20	1.386679
C19	H38	1.081329

Solvation input


CPCM Dielectric	-0.11925137Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1319.77376233	Eh
Nuclear Repulsion	1759.89201948	Eh
Electronic Energy	-3079.66578180	Eh
One Electron Energy	-5279.36412374	Eh
Two Electron Energy	2199.69834194	Eh
Potential Energy	-2635.01961658	Eh
Kinetic Energy	1315.24585425	Eh
Virial Ratio	2.00344263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-40.56382	37.58143	-2.98239
y	8.44342	-11.51048	-3.06706
z	3.79619	-5.34438	-1.54819
μ [Debye]			11.56403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77376233	Eh
Dispersion correction	-0.02147648	Eh
Final Single Point Energy	-1319.79523881	Eh
CPCM Dielectric	-0.11925137	Eh
Nuclear Repulsion	1759.89201948	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License