triadimenol_RS_CONF3_water

Title:	triadimenol_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205672
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF3_water
Cl	-5.677992	-0.267364	0.202472
O	1.979870	-2.284713	-0.887370
O	0.060677	-0.472067	-0.965254
N	1.237821	1.143434	0.219344
N	1.063717	1.693030	1.427100
N	1.658935	3.253449	-0.069781
C	3.566585	-0.992090	0.340177
C	2.329373	-0.954558	-0.586071
C	1.070691	-0.273796	-0.007979
C	4.665953	-1.771885	-0.392159
C	4.121167	0.409026	0.618223
C	3.257431	-1.683855	1.669191
C	1.592144	2.085976	-0.659034
C	-1.252137	-0.400364	-0.612638
C	1.330325	2.952808	1.202747
C	-1.715174	-0.022835	0.641564
C	-2.159133	-0.735112	-1.614573
C	-3.081425	0.013550	0.888706
C	-3.518774	-0.696359	-1.367291
C	-3.974716	-0.321107	-0.111674
H	2.614819	-0.414056	-1.502071
H	0.805878	-0.721085	0.953295
H	4.387862	-2.804624	-0.595313
H	4.921794	-1.298146	-1.343025
H	5.571736	-1.790529	0.216183
H	3.509916	0.987531	1.309302
H	4.251808	0.989335	-0.297824
H	5.105154	0.320425	1.082609
H	4.170880	-1.779677	2.258598
H	2.854750	-2.687540	1.530574
H	2.549075	-1.118444	2.278061
H	1.335578	-2.281568	-1.602291
H	1.782374	1.890351	-1.702309
H	1.279564	3.688335	1.989656
H	-1.048912	0.260001	1.443851
H	-1.798624	-1.030568	-2.591284
H	-3.432638	0.311144	1.866974
H	-4.214004	-0.961073	-2.152009

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	1.732837
O2	C8	1.407922
O2	H32	0.962411
O3	C9	1.405637
O3	C14	1.361235
N4	C9	1.445043
N4	N5	1.338298
N4	C13	1.336218
N5	C15	1.307079
N6	C15	1.348220
N6	C13	1.309455
C7	C8	1.545975
C7	C10	1.533951
C7	C11	1.532317
C7	C12	1.529834
C8	C9	1.543343
C8	H21	1.101217
C9	H22	1.092813
C10	H24	1.092717
C10	H25	1.091270
C10	H23	1.088649
C11	H27	1.092231
C11	H28	1.091666
C11	H26	1.088984
C12	H31	1.091870
C12	H29	1.091316
C12	H30	1.090298
C13	H33	1.078369
C14	C17	1.392326
C14	C16	1.389228
C15	H34	1.078333
C16	C18	1.388901
C16	H35	1.080540
C17	C19	1.382488
C17	H36	1.082232
C18	C20	1.382290
C18	H37	1.081167
C19	C20	1.387541
C19	H38	1.081296

Solvation input


CPCM Dielectric	-0.02814365Eh
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	-1319.32050631	Eh
Nuclear Repulsion	1724.93673152	Eh
Electronic Energy	-3044.25723783	Eh
One Electron Energy	-5229.99717303	Eh
Two Electron Energy	2185.73993520	Eh
Potential Energy	-2634.26045928	Eh
Kinetic Energy	1314.93995298	Eh
Virial Ratio	2.00333137
Dispersion correction	-0.020308157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.35728	-39.49278	0.86451
y	-7.27660	6.60959	-0.66702
z	2.50527	-3.28335	-0.77808
μ [Debye]			3.40800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32050631	Eh
CPCM Dielectric	-0.02814365	Eh
Nuclear Repulsion	1724.93673152	Eh
Dispersion correction	-0.020308157	Eh

Report data

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