triadimefon_CONF6_octanol

Title:	triadimefon_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205813
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF6_octanol
Cl	5.571024	-0.085637	0.252768
O	-0.170308	-0.648398	-0.763752
O	-2.704823	-0.704093	-1.619016
N	-1.273868	1.268693	0.021104
N	-1.297010	1.999631	1.141545
N	-1.442401	3.314688	-0.662824
C	-3.358257	-1.529080	0.544468
C	-2.468340	-0.814301	-0.444909
C	-1.163278	-0.173156	0.082924
C	-2.563110	-2.684590	1.169601
C	-3.781437	-0.532912	1.633363
C	-4.590816	-2.076819	-0.166155
C	1.144355	-0.470735	-0.448775
C	-1.362477	2.067875	-1.051485
C	1.608339	0.218949	0.663152
C	2.045216	-1.042644	-1.341770
C	-1.402814	3.217692	0.682709
C	2.976819	0.332234	0.876176
C	3.405543	-0.927913	-1.127843
C	3.866246	-0.237162	-0.015764
H	-0.975225	-0.416973	1.130700
H	-3.210635	-3.238213	1.851135
H	-2.203817	-3.384494	0.413432
H	-1.705549	-2.348783	1.754382
H	-2.941924	-0.136764	2.206661
H	-4.438239	-1.038341	2.343057
H	-4.332663	0.311764	1.216666
H	-5.230535	-2.590945	0.552389
H	-4.328159	-2.795577	-0.943466
H	-5.184524	-1.285760	-0.625955
H	-1.355744	1.709543	-2.068642
H	0.945604	0.685907	1.378988
H	1.676556	-1.580763	-2.205814
H	-1.448060	4.071327	1.340986
H	3.333411	0.873302	1.741998
H	4.097662	-1.376989	-1.827001

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	1.732437
O2	C9	1.388778
O2	C13	1.363493
O3	C8	1.202746
N4	C9	1.447405
N4	C14	1.340519
N4	N5	1.337981
N5	C17	1.305909
N6	C17	1.349605
N6	C14	1.308430
C7	C10	1.535661
C7	C11	1.535293
C7	C12	1.524534
C7	C8	1.510539
C8	C9	1.546888
C9	H21	1.092083
C10	H23	1.091214
C10	H22	1.090998
C10	H24	1.090938
C11	H27	1.091313
C11	H26	1.091106
C11	H25	1.091048
C12	H28	1.090812
C12	H29	1.090786
C12	H30	1.090724
C13	C16	1.391428
C13	C15	1.388282
C14	H31	1.078451
C15	C18	1.389586
C15	H32	1.081521
C16	C19	1.381817
C16	H33	1.082615
C17	H34	1.078920
C18	C20	1.382335
C18	H35	1.081462
C19	C20	1.387841
C19	H36	1.081443

Solvation input


CPCM Dielectric	-0.02383461Eh
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	-1318.11167656	Eh
Nuclear Repulsion	1679.46457559	Eh
Electronic Energy	-2997.57625215	Eh
One Electron Energy	-5137.41661358	Eh
Two Electron Energy	2139.84036142	Eh
Potential Energy	-2631.92342666	Eh
Kinetic Energy	1313.81175010	Eh
Virial Ratio	2.00327286
Dispersion correction	-0.018345562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.15538	32.34838	-0.80699
y	-11.58895	10.16357	-1.42539
z	7.43101	-6.17749	1.25352
μ [Debye]			5.24268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.11167656	Eh
Final Single Point Energy	-1318.13002212
CPCM Dielectric	-0.02383461	Eh
Nuclear Repulsion	1679.46457559	Eh
Dispersion correction	-0.018345562	Eh

Report data

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