triadimenol_RS_CONF20_water

Title:	triadimenol_RS_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433006
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_RS_CONF20_water
Cl	-5.385583	-0.600637	0.251055
O	3.023391	-0.038508	-1.321837
O	0.410675	-0.450466	-0.593596
N	1.221776	1.624180	0.061387
N	1.283699	2.475764	1.089629
N	1.144916	3.589971	-0.851395
C	2.986336	-1.789318	0.413558
C	2.715401	-0.316570	0.022716
C	1.296514	0.187036	0.273717
C	2.529951	-2.032375	1.852792
C	2.321949	-2.803664	-0.517536
C	4.504998	-1.993596	0.347681
C	1.145542	2.299681	-1.087227
C	-0.924772	-0.425782	-0.333177
C	1.234600	3.637300	0.491580
C	-1.716947	-1.167968	-1.204923
C	-1.514061	0.267705	0.717079
C	-3.086781	-1.223652	-1.028293
C	-2.890865	0.209045	0.894045
C	-3.668766	-0.533160	0.025432
H	3.336541	0.293934	0.694290
H	1.037824	0.027748	1.323693
H	2.926091	-1.279634	2.539163
H	1.442760	-2.038929	1.953217
H	2.883568	-3.004380	2.200772
H	2.673498	-3.807783	-0.271639
H	2.573428	-2.622065	-1.563005
H	1.236650	-2.814690	-0.428709
H	4.895802	-1.879434	-0.665288
H	4.766749	-3.000759	0.676060
H	5.034421	-1.289486	0.994054
H	3.972622	0.094647	-1.397269
H	1.077412	1.834424	-2.056238
H	1.262403	4.560161	1.048876
H	-1.258189	-1.707731	-2.023138
H	-0.943086	0.865193	1.413810
H	-3.691935	-1.804997	-1.710092
H	-3.341153	0.752082	1.713516

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	1.732893
O2	H32	0.961488
O2	C8	1.407124
O3	C14	1.360826
O3	C9	1.394041
N4	C13	1.334701
N4	C9	1.454666
N4	N5	1.336530
N5	C15	1.307379
N6	C15	1.346798
N6	C13	1.311665
C7	C8	1.547627
C7	C12	1.533755
C7	C10	1.529300
C7	C11	1.528805
C8	H21	1.099792
C8	C9	1.526388
C9	H22	1.093043
C10	H25	1.091297
C10	H24	1.091839
C10	H23	1.093001
C11	H26	1.091928
C11	H27	1.090516
C11	H28	1.088984
C12	H30	1.091203
C12	H29	1.091727
C12	H31	1.092638
C13	H33	1.077074
C14	C16	1.392236
C14	C17	1.389685
C15	H34	1.078436
C16	H35	1.082256
C16	C18	1.382297
C17	H36	1.080943
C17	C19	1.389369
C18	H37	1.081214
C18	C20	1.387740
C19	H38	1.081287
C19	C20	1.382204

Solvation input


CPCM Dielectric	-0.02993554Eh
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	-1319.32078983	Eh
Nuclear Repulsion	1730.06292482	Eh
Electronic Energy	-3049.38371465	Eh
One Electron Energy	-5240.71478922	Eh
Two Electron Energy	2191.33107457	Eh
Potential Energy	-2634.27840992	Eh
Kinetic Energy	1314.95762009	Eh
Virial Ratio	2.00331811
Dispersion correction	-0.020114374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.09932	-33.34419	1.75513
y	-14.59002	13.18465	-1.40537
z	3.94355	-3.38370	0.55985
μ [Debye]			5.88962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32078983	Eh
Final Single Point Energy	-1319.3409042
CPCM Dielectric	-0.02993554	Eh
Nuclear Repulsion	1730.06292482	Eh
Dispersion correction	-0.020114374	Eh

Report data

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