triadimenol_RS_CONF12_water

Title:	triadimenol_RS_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205685
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF12_water
Cl	-5.679550	0.175741	0.221646
O	1.879563	-2.528148	-0.593511
O	0.012837	-0.674846	-0.871694
N	1.241821	1.028495	0.111767
N	1.257527	1.678349	1.280327
N	1.607446	3.101139	-0.417651
C	3.594006	-1.009650	0.297692
C	2.270480	-1.177860	-0.491441
C	1.045726	-0.403673	0.036440
C	3.408698	-1.269912	1.794123
C	4.594695	-2.026282	-0.267515
C	4.203870	0.382318	0.098200
C	1.450894	1.888504	-0.888598
C	-1.283485	-0.441607	-0.535937
C	1.485185	2.912105	0.911576
C	-1.710633	0.080707	0.678619
C	-2.217981	-0.770586	-1.515000
C	-3.068265	0.267760	0.908201
C	-3.567828	-0.584303	-1.284997
C	-3.987745	-0.063390	-0.069311
H	2.456559	-0.843683	-1.519133
H	0.795049	-0.735677	1.048561
H	2.777659	-0.519759	2.273103
H	2.978778	-2.252620	2.005770
H	4.376050	-1.240600	2.298527
H	4.708270	-1.919435	-1.348901
H	4.314272	-3.058714	-0.061030
H	5.576052	-1.863080	0.180632
H	5.235426	0.378072	0.454476
H	3.694703	1.164915	0.657617
H	4.228081	0.668711	-0.955299
H	1.881440	-2.924688	0.285325
H	1.477132	1.602409	-1.927927
H	1.558546	3.711531	1.631580
H	-1.022297	0.356934	1.464705
H	-1.885012	-1.178675	-2.460315
H	-3.391759	0.676580	1.855359
H	-4.283230	-0.846019	-2.052373

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	1.733218
O2	C8	1.409437
O2	H32	0.964158
O3	C9	1.401821
O3	C14	1.359259
N4	C9	1.447492
N4	N5	1.337195
N4	C13	1.335686
N5	C15	1.307654
N6	C15	1.348157
N6	C13	1.310261
C7	C8	1.550080
C7	C11	1.534398
C7	C12	1.532745
C7	C10	1.530157
C8	C9	1.542092
C8	H21	1.096563
C9	H22	1.094283
C10	H24	1.093316
C10	H25	1.091354
C10	H23	1.091037
C11	H26	1.092571
C11	H28	1.091115
C11	H27	1.089582
C12	H31	1.092001
C12	H29	1.091356
C12	H30	1.088419
C13	H33	1.078306
C14	C17	1.392866
C14	C16	1.389393
C15	H34	1.078364
C16	C18	1.389554
C16	H35	1.080759
C17	C19	1.381915
C17	H36	1.082139
C18	C20	1.382257
C18	H37	1.081152
C19	C20	1.387650
C19	H38	1.081278

Solvation input


CPCM Dielectric	-0.03240689Eh
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	-1319.31875275	Eh
Nuclear Repulsion	1727.23759065	Eh
Electronic Energy	-3046.55634340	Eh
One Electron Energy	-5234.74233024	Eh
Two Electron Energy	2188.18598685	Eh
Potential Energy	-2634.25810927	Eh
Kinetic Energy	1314.93935652	Eh
Virial Ratio	2.00333049
Dispersion correction	-0.020522701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.12055	-39.76010	1.36045
y	-8.57325	7.56939	-1.00386
z	3.38614	-2.89044	0.49570
μ [Debye]			4.47839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31875275	Eh
CPCM Dielectric	-0.03240689	Eh
Nuclear Repulsion	1727.23759065	Eh
Dispersion correction	-0.020522701	Eh

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