triadimenol_RS_CONF44_water

Title:	triadimenol_RS_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205668
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF44_water
Cl	-5.473654	0.190812	0.281963
O	2.259491	-2.222494	-1.122262
O	0.156791	-0.672667	-1.095463
N	1.116095	1.022561	0.157284
N	1.574969	1.900866	-0.739972
N	0.704189	2.966402	1.033768
C	3.534640	-1.087195	0.537583
C	2.464248	-0.945184	-0.568146
C	1.104580	-0.397430	-0.087549
C	3.797959	0.241950	1.250603
C	3.139235	-2.139184	1.576829
C	4.839963	-1.521459	-0.138114
C	0.587931	1.673985	1.197858
C	-1.153553	-0.468998	-0.743296
C	1.311980	3.045495	-0.167805
C	-1.873867	0.516412	-1.400555
C	-1.757412	-1.247742	0.235120
C	-3.210918	0.717114	-1.091707
C	-3.089389	-1.042119	0.555629
C	-3.806281	-0.060969	-0.112119
H	2.851830	-0.252068	-1.327239
H	0.811413	-0.866527	0.856791
H	2.984776	0.541681	1.911974
H	4.684383	0.143383	1.879694
H	3.987843	1.057690	0.550570
H	3.914310	-2.210547	2.342177
H	3.024187	-3.131203	1.140545
H	2.210791	-1.892551	2.096310
H	5.156898	-0.797944	-0.892776
H	4.754221	-2.494118	-0.621417
H	5.639599	-1.592694	0.601221
H	1.737930	-2.132432	-1.926365
H	0.151542	1.170341	2.046478
H	1.570294	3.982444	-0.635385
H	-1.399079	1.122731	-2.160519
H	-1.204631	-2.027784	0.743308
H	-3.774583	1.481554	-1.608318
H	-3.559862	-1.650405	1.315574

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	1.731712
O2	C8	1.407299
O2	H32	0.962662
O3	C9	1.410656
O3	C14	1.372044
N4	C9	1.440989
N4	N5	1.336807
N4	C13	1.336452
N5	C15	1.306413
N6	C15	1.348867
N6	C13	1.307969
C7	C8	1.545491
C7	C12	1.532651
C7	C10	1.531131
C7	C11	1.530705
C8	C9	1.542629
C8	H21	1.098568
C9	H22	1.094430
C10	H25	1.091574
C10	H24	1.091430
C10	H23	1.090191
C11	H28	1.092106
C11	H26	1.091600
C11	H27	1.089808
C12	H29	1.092445
C12	H31	1.091379
C12	H30	1.089495
C13	H33	1.079003
C14	C17	1.388663
C14	C16	1.386317
C15	H34	1.078532
C16	C18	1.386858
C16	H35	1.081939
C17	C19	1.385341
C17	H36	1.082722
C18	C20	1.385447
C18	H37	1.081191
C19	C20	1.386534
C19	H38	1.081144

Solvation input


CPCM Dielectric	-0.02971468Eh
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	-1319.31880532	Eh
Nuclear Repulsion	1738.49235286	Eh
Electronic Energy	-3057.81115818	Eh
One Electron Energy	-5257.43556945	Eh
Two Electron Energy	2199.62441127	Eh
Potential Energy	-2634.27871789	Eh
Kinetic Energy	1314.95991257	Eh
Virial Ratio	2.00331485
Dispersion correction	-0.020798987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.04323	-38.63854	0.40469
y	-9.26181	8.48617	-0.77564
z	5.52729	-5.13909	0.38820
μ [Debye]			2.43283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31880532	Eh
CPCM Dielectric	-0.02971468	Eh
Nuclear Repulsion	1738.49235286	Eh
Dispersion correction	-0.020798987	Eh

Report data

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