triadimefon_CONF7_octanol

Title:	triadimefon_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433065
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF7_octanol
Cl	5.576327	-0.062843	0.249706
O	-0.162593	-0.665456	-0.758375
O	-2.681283	-0.744984	-1.625543
N	-1.268733	1.251879	0.022049
N	-1.290250	1.985515	1.140537
N	-1.439731	3.296421	-0.666635
C	-3.377543	-1.507454	0.547039
C	-2.463600	-0.828115	-0.445363
C	-1.157871	-0.190507	0.085443
C	-2.611400	-2.668625	1.197280
C	-3.791583	-0.488663	1.618036
C	-4.614173	-2.041687	-0.166510
C	1.150970	-0.478895	-0.445058
C	-1.360439	2.048473	-1.052212
C	1.612094	0.213275	0.666586
C	2.054790	-1.043837	-1.339520
C	-1.397131	3.202499	0.679011
C	2.980033	0.336331	0.877577
C	3.414534	-0.919771	-1.127488
C	3.872128	-0.226394	-0.015926
H	-0.972295	-0.433862	1.134104
H	-2.260310	-3.387213	0.455188
H	-1.751635	-2.339795	1.782615
H	-3.275679	-3.197448	1.882349
H	-4.326092	0.358829	1.185962
H	-2.949482	-0.099138	2.191821
H	-4.461671	-0.973690	2.329589
H	-5.186502	-1.246266	-0.645036
H	-5.271371	-2.529622	0.554615
H	-4.359656	-2.779096	-0.928628
H	-1.355839	1.687368	-2.068163
H	0.947583	0.674822	1.384148
H	1.689445	-1.583025	-2.204040
H	-1.442236	4.057535	1.335180
H	3.333693	0.879247	1.743301
H	4.108758	-1.363010	-1.828241

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	1.732514
O2	C9	1.388591
O2	C13	1.363239
O3	C8	1.202964
N4	C14	1.340526
N4	C9	1.448029
N4	N5	1.337797
N5	C17	1.305940
N6	C14	1.308561
N6	C17	1.349592
C7	C10	1.535613
C7	C12	1.524405
C7	C8	1.510515
C7	C11	1.535057
C8	C9	1.547006
C9	H21	1.092406
C10	H23	1.090845
C10	H24	1.090981
C10	H22	1.091024
C11	H27	1.091136
C11	H25	1.091160
C11	H26	1.090914
C12	H30	1.090585
C12	H28	1.090524
C12	H29	1.090876
C13	C16	1.391443
C13	C15	1.388340
C14	H31	1.078227
C15	C18	1.389574
C15	H32	1.081432
C16	C19	1.381757
C16	H33	1.082403
C17	H34	1.078739
C18	H35	1.081347
C18	C20	1.382332
C19	H36	1.081417
C19	C20	1.387708

Solvation input


CPCM Dielectric	-0.02400456Eh
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	-1318.11175614	Eh
Nuclear Repulsion	1679.70474233	Eh
Electronic Energy	-2997.81649848	Eh
One Electron Energy	-5137.88962733	Eh
Two Electron Energy	2140.07312885	Eh
Potential Energy	-2631.92543872	Eh
Kinetic Energy	1313.81368258	Eh
Virial Ratio	2.00327145
Dispersion correction	-0.018357981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.38451	32.55122	-0.83328
y	-11.37786	9.98654	-1.39132
z	7.47085	-6.20579	1.26506
μ [Debye]			5.22802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.11175614	Eh
Final Single Point Energy	-1318.13011412
CPCM Dielectric	-0.02400456	Eh
Nuclear Repulsion	1679.70474233	Eh
Dispersion correction	-0.018357981	Eh

Report data

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