triadimenol_RR_CONF2_octanol

Title:	triadimenol_RR_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205764
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF2_octanol
Cl	-5.403597	-0.533072	0.887798
O	3.579806	0.520469	-0.585222
O	0.262950	-0.677199	-0.585089
N	1.120902	1.479460	-0.667130
N	1.190589	2.585858	0.075349
N	1.059554	3.102953	-2.097103
C	3.065187	-1.513820	0.685750
C	2.614427	-0.472619	-0.367846
C	1.237077	0.171156	-0.059393
C	3.438644	-0.841671	2.010329
C	1.970417	-2.549418	0.951780
C	4.293881	-2.238925	0.129865
C	1.056476	1.799907	-1.962503
C	-1.033697	-0.569746	-0.190424
C	1.148069	3.535037	-0.822625
C	-1.531573	0.423521	0.643292
C	-1.886195	-1.551631	-0.687944
C	-2.880826	0.427331	0.975668
C	-3.228148	-1.543702	-0.358728
C	-3.720901	-0.549816	0.475424
H	2.503478	-0.988844	-1.328105
H	1.105694	0.334464	1.015427
H	2.612507	-0.279006	2.450421
H	3.725304	-1.598490	2.742040
H	4.293693	-0.167388	1.922135
H	1.618298	-3.023943	0.034231
H	1.104441	-2.133192	1.469712
H	2.365246	-3.338564	1.594580
H	5.118685	-1.555718	-0.074161
H	4.060882	-2.764212	-0.798814
H	4.654411	-2.982663	0.842140
H	3.821483	0.936100	0.248983
H	1.001896	1.072226	-2.757282
H	1.172742	4.578902	-0.551653
H	-0.909402	1.212186	1.043524
H	-1.492212	-2.324406	-1.335831
H	-3.264050	1.204053	1.623315
H	-3.882085	-2.311167	-0.750024

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	1.732570
O2	C8	1.401939
O2	H32	0.962837
O3	C9	1.394628
O3	C14	1.359632
N4	C9	1.447239
N4	C13	1.335975
N4	N5	1.334259
N5	C15	1.307328
N6	C15	1.348638
N6	C13	1.309983
C7	C8	1.548337
C7	C10	1.531589
C7	C12	1.531168
C7	C11	1.530280
C8	C9	1.551349
C8	H21	1.095854
C9	H22	1.095066
C10	H25	1.092495
C10	H23	1.092142
C10	H24	1.091032
C11	H28	1.091711
C11	H27	1.091518
C11	H26	1.091356
C12	H30	1.092090
C12	H31	1.091084
C12	H29	1.090275
C13	H33	1.078968
C14	C17	1.392256
C14	C16	1.389080
C15	H34	1.078744
C16	C18	1.389594
C16	H35	1.081330
C17	C19	1.381768
C17	H36	1.082664
C18	C20	1.382312
C18	H37	1.081482
C19	C20	1.387957
C19	H38	1.081549

Solvation input


CPCM Dielectric	-0.02530998Eh
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	-1319.32780220	Eh
Nuclear Repulsion	1725.38155487	Eh
Electronic Energy	-3044.70935706	Eh
One Electron Energy	-5230.90475648	Eh
Two Electron Energy	2186.19539942	Eh
Potential Energy	-2634.27354760	Eh
Kinetic Energy	1314.94574540	Eh
Virial Ratio	2.00333250
Dispersion correction	-0.020292325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.02749	-34.11345	0.91404
y	-12.45095	10.98400	-1.46695
z	5.72975	-4.75928	0.97047
μ [Debye]			5.03842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.3278022	Eh
CPCM Dielectric	-0.02530998	Eh
Nuclear Repulsion	1725.38155487	Eh
Dispersion correction	-0.020292325	Eh

Report data

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