triadimefon_CONF26_octanol

Title:	triadimefon_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466976
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF26_octanol
Cl	5.309967	0.720146	0.402623
O	-0.275006	-0.578180	-0.812410
O	-3.229648	-0.283789	-1.119710
N	-1.371864	1.169024	0.269192
N	-1.683532	1.992652	-0.739199
N	-1.180315	3.226347	0.979870
C	-2.872368	-2.320621	0.107903
C	-2.539570	-0.926762	-0.371816
C	-1.235061	-0.279405	0.142942
C	-1.633388	-3.219207	0.152236
C	-3.442727	-2.157424	1.528336
C	-3.925720	-2.942315	-0.803629
C	1.032132	-0.272646	-0.486777
C	-1.054604	1.952441	1.294839
C	1.676480	-0.908213	0.563189
C	1.690914	0.663833	-1.265020
C	-1.569696	3.224356	-0.286149
C	2.998476	-0.598928	0.839469
C	3.016671	0.968207	-0.995797
C	3.658364	0.337714	0.058251
H	-0.977206	-0.617767	1.150078
H	-1.934201	-4.210013	0.495067
H	-1.175586	-3.336140	-0.830306
H	-0.871080	-2.866836	0.848492
H	-2.724071	-1.716191	2.221279
H	-3.706482	-3.141816	1.917721
H	-4.343579	-1.542585	1.533553
H	-3.564234	-3.043097	-1.828063
H	-4.851346	-2.367563	-0.823784
H	-4.168403	-3.942056	-0.441468
H	-0.738646	1.551381	2.245565
H	1.166611	-1.652439	1.162611
H	1.180046	1.148885	-2.087081
H	-1.779318	4.088084	-0.897061
H	3.506633	-1.095074	1.655129
H	3.536121	1.695523	-1.604772
H	-1.993073	1.652870	-1.645547

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.729925
O2	C9	1.386964
O2	C13	1.381303
O3	C8	1.203731
N4	C9	1.460343
N4	N5	1.338788
N4	C14	1.329040
N5	H37	1.016235
N5	C17	1.317311
N6	C14	1.318274
N6	C17	1.324547
C7	C11	1.539342
C7	C10	1.531174
C7	C12	1.525433
C7	C8	1.511201
C8	C9	1.544600
C9	H21	1.093298
C10	H22	1.090742
C10	H23	1.090250
C10	H24	1.090895
C11	H25	1.091477
C11	H26	1.090970
C11	H27	1.090683
C12	H28	1.091006
C12	H29	1.089738
C12	H30	1.090659
C13	C15	1.386203
C13	C16	1.384431
C14	H31	1.079147
C15	C18	1.385518
C15	H32	1.083118
C16	C19	1.386635
C16	H33	1.082611
C17	H34	1.078509
C18	C20	1.386741
C18	H35	1.081520
C19	C20	1.385752
C19	H36	1.081512

Solvation input


CPCM Dielectric	-0.10734734Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1318.54643779	Eh
Nuclear Repulsion	1713.22270724	Eh
Electronic Energy	-3031.76914502	Eh
One Electron Energy	-5182.86766274	Eh
Two Electron Energy	2151.09851772	Eh
Potential Energy	-2632.66737007	Eh
Kinetic Energy	1314.12093229	Eh
Virial Ratio	2.00336765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.13044	26.34982	-2.78062
y	-19.33126	20.28380	0.95254
z	2.34812	-1.92756	0.42056
μ [Debye]			7.54707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54643779	Eh
Dispersion correction	-0.01959255	Eh
Final Single Point Energy	-1318.56603034	Eh
CPCM Dielectric	-0.10734734	Eh
Nuclear Repulsion	1713.22270724	Eh

Report data

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