triadimenol_RS_CONF21_octanol

Title:	triadimenol_RS_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205696
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF21_octanol
Cl	-5.387450	-0.653830	-0.075769
O	3.107446	0.062283	-1.134645
O	0.443985	-0.412667	-0.596632
N	1.203545	1.641748	0.186399
N	1.140522	2.433818	1.260237
N	1.166991	3.652354	-0.615603
C	2.956728	-1.784557	0.491689
C	2.708512	-0.290404	0.164279
C	1.272704	0.196985	0.341323
C	4.474056	-1.967600	0.621696
C	2.313003	-2.143056	1.831978
C	2.448659	-2.733355	-0.594296
C	1.225419	2.380127	-0.927795
C	-0.902761	-0.408775	-0.410642
C	1.123986	3.629499	0.731326
C	-1.634528	-1.161016	-1.325645
C	-1.561247	0.274952	0.604823
C	-3.010928	-1.238010	-1.225867
C	-2.944668	0.194946	0.703979
C	-3.661997	-0.558110	-0.206348
H	3.272410	0.286689	0.913269
H	0.952102	-0.000560	1.367813
H	4.713310	-2.999099	0.886627
H	5.002785	-1.753375	-0.310032
H	4.893740	-1.325063	1.399592
H	1.222933	-2.179018	1.777354
H	2.586883	-1.439805	2.622821
H	2.641647	-3.132266	2.156222
H	2.860181	-2.487742	-1.573783
H	1.363018	-2.740396	-0.678496
H	2.757802	-3.754868	-0.362157
H	4.063613	0.160921	-1.153672
H	1.267769	1.966385	-1.921716
H	1.073210	4.519633	1.338931
H	-1.122574	-1.691244	-2.118489
H	-1.040235	0.883710	1.330928
H	-3.567642	-1.828266	-1.940885
H	-3.448129	0.730665	1.497182

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	1.733032
O2	C8	1.403830
O2	H32	0.961430
O3	C9	1.392196
O3	C14	1.359534
N4	C9	1.454691
N4	C13	1.336828
N4	N5	1.335842
N5	C15	1.307545
N6	C15	1.347809
N6	C13	1.311274
C7	C8	1.549613
C7	C10	1.533848
C7	C11	1.529470
C7	C12	1.528959
C8	C9	1.526577
C8	H21	1.100910
C9	H22	1.093385
C10	H25	1.092754
C10	H24	1.092503
C10	H23	1.091522
C11	H27	1.093163
C11	H26	1.092030
C11	H28	1.091640
C12	H31	1.092221
C12	H29	1.090445
C12	H30	1.088924
C13	H33	1.077430
C14	C16	1.392329
C14	C17	1.390056
C15	H34	1.078935
C16	C18	1.382158
C16	H35	1.082516
C17	C19	1.389276
C17	H36	1.081327
C18	C20	1.387650
C18	H37	1.081473
C19	C20	1.382154
C19	H38	1.081498

Solvation input


CPCM Dielectric	-0.02545513Eh
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	-1319.32899378	Eh
Nuclear Repulsion	1730.26576855	Eh
Electronic Energy	-3049.59476233	Eh
One Electron Energy	-5241.08089197	Eh
Two Electron Energy	2191.48612964	Eh
Potential Energy	-2634.27581886	Eh
Kinetic Energy	1314.94682508	Eh
Virial Ratio	2.00333258
Dispersion correction	-0.020137227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.84260	-33.12530	1.71730
y	-14.57698	13.17209	-1.40489
z	5.19204	-4.67226	0.51978
μ [Debye]			5.79230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32899378	Eh
CPCM Dielectric	-0.02545513	Eh
Nuclear Repulsion	1730.26576855	Eh
Dispersion correction	-0.020137227	Eh

Report data

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