triadimenol_RS_CONF29_water

Title:	triadimenol_RS_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205673
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF29_water
Cl	-5.418220	-0.551625	0.244989
O	3.031991	-0.017191	-1.298646
O	0.387521	-0.459023	-0.529891
N	1.174023	1.633125	0.076886
N	1.370139	2.513263	1.062119
N	1.033921	3.571026	-0.887043
C	2.986918	-1.756629	0.395185
C	2.699779	-0.280130	0.044511
C	1.269978	0.200685	0.319841
C	2.477183	-2.060981	1.804717
C	2.380339	-2.754136	-0.593821
C	4.509773	-1.928620	0.380995
C	0.983195	2.273988	-1.078296
C	-0.949878	-0.423511	-0.282606
C	1.273954	3.656803	0.434529
C	-1.736406	-1.172576	-1.153159
C	-1.545593	0.289491	0.750535
C	-3.108659	-1.214490	-0.993359
C	-2.925024	0.245616	0.909972
C	-3.697947	-0.502231	0.041573
H	3.322627	0.320177	0.720760
H	1.024354	0.054458	1.375275
H	2.830256	-1.327638	2.533856
H	1.387153	-2.092343	1.860808
H	2.836469	-3.038551	2.130286
H	2.684234	-2.551060	-1.620981
H	1.292427	-2.777296	-0.561196
H	2.729083	-3.759785	-0.350071
H	4.778927	-2.954992	0.636550
H	4.994030	-1.271467	1.106991
H	4.933991	-1.713600	-0.600132
H	3.524020	0.807910	-1.341788
H	0.793728	1.781920	-2.018101
H	1.381504	4.595006	0.955151
H	-1.271128	-1.728114	-1.957106
H	-0.977334	0.889692	1.447275
H	-3.709057	-1.802082	-1.673962
H	-3.381100	0.804728	1.715247

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	1.732962
O2	C8	1.408394
O2	H32	0.961637
O3	C9	1.391398
O3	C14	1.360532
N4	C9	1.456063
N4	N5	1.335585
N4	C13	1.334753
N5	C15	1.307977
N6	C15	1.345929
N6	C13	1.312044
C7	C8	1.544497
C7	C12	1.532602
C7	C11	1.530062
C7	C10	1.529458
C8	C9	1.533402
C8	H21	1.098008
C9	H22	1.093460
C10	H23	1.092747
C10	H24	1.091923
C10	H25	1.091203
C11	H28	1.091955
C11	H26	1.090252
C11	H27	1.088647
C12	H30	1.092440
C12	H29	1.091417
C12	H31	1.090323
C13	H33	1.077619
C14	C16	1.391972
C14	C17	1.389471
C15	H34	1.078350
C16	C18	1.382162
C16	H35	1.082329
C17	C19	1.389307
C17	H36	1.081021
C18	C20	1.387681
C18	H37	1.081186
C19	C20	1.382318
C19	H38	1.081240

Solvation input


CPCM Dielectric	-0.02978539Eh
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	-1319.32085450	Eh
Nuclear Repulsion	1731.40102566	Eh
Electronic Energy	-3050.72188016	Eh
One Electron Energy	-5243.11420744	Eh
Two Electron Energy	2192.39232727	Eh
Potential Energy	-2634.28160221	Eh
Kinetic Energy	1314.96074771	Eh
Virial Ratio	2.00331577
Dispersion correction	-0.020295196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.83946	-33.52873	1.31073
y	-14.00489	13.14302	-0.86187
z	3.78065	-3.14990	0.63075
μ [Debye]			4.29758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.3208545	Eh
CPCM Dielectric	-0.02978539	Eh
Nuclear Repulsion	1731.40102566	Eh
Dispersion correction	-0.020295196	Eh

Report data

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