triadimenol_RR_CONF5_octanol

Title:	triadimenol_RR_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205748
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF5_octanol
Cl	-5.601885	-0.348593	0.554342
O	2.824336	-0.446970	-1.696568
O	0.090732	-0.842822	-0.744802
N	1.128752	1.151679	-0.159277
N	1.168091	1.980456	0.889574
N	0.994662	3.138676	-1.015836
C	3.557985	-1.050580	0.585228
C	2.422451	-0.976490	-0.460009
C	1.125415	-0.288908	0.020306
C	4.736129	-1.792109	-0.055444
C	4.035139	0.322686	1.061207
C	3.081422	-1.864712	1.790559
C	1.015527	1.858188	-1.292275
C	-1.205627	-0.666331	-0.378205
C	1.096460	3.158632	0.328603
C	-2.145913	-1.270672	-1.209144
C	-1.628679	0.044296	0.738694
C	-3.495171	-1.175832	-0.925393
C	-2.985755	0.138588	1.022057
C	-3.910642	-0.469531	0.194390
H	2.130022	-2.013048	-0.660183
H	0.969084	-0.460630	1.087941
H	4.437326	-2.769779	-0.440461
H	5.186353	-1.235287	-0.878141
H	5.519962	-1.958569	0.685442
H	4.348987	0.977151	0.243122
H	4.906778	0.203789	1.707461
H	3.279390	0.855087	1.638161
H	2.693767	-2.841620	1.491683
H	2.303405	-1.361746	2.367313
H	3.911171	-2.040938	2.477451
H	3.404251	0.309701	-1.556895
H	0.936708	1.414881	-2.271583
H	1.111291	4.067082	0.910434
H	-1.818410	-1.823361	-2.080520
H	-0.940647	0.541416	1.408278
H	-4.213933	-1.653003	-1.577606
H	-3.304156	0.694951	1.893072

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	1.733348
O2	C8	1.403916
O2	H32	0.963515
O3	C9	1.400992
O3	C14	1.358709
N4	C9	1.451741
N4	C13	1.340022
N4	N5	1.337351
N5	C15	1.306873
N6	C15	1.348435
N6	C13	1.310154
C7	C8	1.545137
C7	C10	1.532432
C7	C12	1.530603
C7	C11	1.529736
C8	C9	1.544595
C8	H21	1.095462
C9	H22	1.092599
C10	H23	1.092410
C10	H25	1.091336
C10	H24	1.090680
C11	H26	1.093658
C11	H27	1.091575
C11	H28	1.089717
C12	H29	1.092681
C12	H31	1.091494
C12	H30	1.091298
C13	H33	1.077858
C14	C16	1.392776
C14	C17	1.389758
C15	H34	1.078902
C16	C18	1.382030
C16	H35	1.082598
C17	C19	1.389547
C17	H36	1.081138
C18	C20	1.387585
C18	H37	1.081523
C19	C20	1.382121
C19	H38	1.081474

Solvation input


CPCM Dielectric	-0.02447162Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32677474	Eh
Nuclear Repulsion	1727.13836454	Eh
Electronic Energy	-3046.46513928	Eh
One Electron Energy	-5234.52711845	Eh
Two Electron Energy	2188.06197917	Eh
Potential Energy	-2634.26277210	Eh
Kinetic Energy	1314.93599736	Eh
Virial Ratio	2.00333916
Dispersion correction	-0.020312738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.40607	-38.90531	1.50076
y	-7.90271	6.87892	-1.02379
z	5.25673	-4.61779	0.63893
μ [Debye]			4.89496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32677474	Eh
CPCM Dielectric	-0.02447162	Eh
Nuclear Repulsion	1727.13836454	Eh
Dispersion correction	-0.020312738	Eh

Report data

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