triadimefon_CONF15_octanol

Title:	triadimefon_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466972
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_CONF15_octanol
Cl	5.496647	-0.135065	0.275192
O	-0.269821	-0.232778	-0.761906
O	-3.226864	-0.297167	-1.065092
N	-1.558636	1.497904	0.117184
N	-1.819819	2.162897	-1.012662
N	-2.057413	3.557544	0.638418
C	-2.633611	-2.128517	0.383600
C	-2.471756	-0.768535	-0.256820
C	-1.243102	0.071748	0.167314
C	-1.297395	-2.871081	0.484350
C	-3.189109	-1.873241	1.795850
C	-3.629106	-2.960428	-0.418326
C	1.063639	-0.161294	-0.441358
C	-1.712534	2.373035	1.104239
C	1.569838	0.453738	0.692698
C	1.916769	-0.760455	-1.358751
C	-2.113552	3.402351	-0.676207
C	2.941831	0.456887	0.910973
C	3.282163	-0.750867	-1.142337
C	3.788865	-0.142558	-0.003075
H	-0.954114	-0.122235	1.203323
H	-1.473446	-3.843271	0.946169
H	-0.852015	-3.049390	-0.494815
H	-0.564709	-2.357872	1.109510
H	-3.342463	-2.831892	2.293560
H	-4.149037	-1.356120	1.764644
H	-2.507293	-1.290951	2.418315
H	-3.279937	-3.138398	-1.436594
H	-4.612072	-2.492828	-0.472665
H	-3.755341	-3.932004	0.060742
H	-1.561008	2.104180	2.138490
H	0.943047	0.941298	1.427153
H	1.512711	-1.238855	-2.241772
H	-2.359982	4.158387	-1.404613
H	3.334381	0.934816	1.798218
H	3.941392	-1.222918	-1.858195
H	-1.776715	1.724791	-1.929188

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	1.730320
O2	C13	1.373309
O2	C9	1.379660
O3	C8	1.202364
N4	C9	1.461505
N4	C14	1.328088
N4	N5	1.336781
N5	C17	1.317470
N5	H37	1.016767
N6	C17	1.324944
N6	C14	1.318709
C7	C8	1.511915
C7	C11	1.538894
C7	C12	1.525179
C7	C10	1.532000
C8	C9	1.547758
C9	H21	1.092913
C10	H23	1.090377
C10	H22	1.090607
C10	H24	1.091347
C11	H27	1.091512
C11	H26	1.090802
C11	H25	1.090983
C12	H28	1.091083
C12	H29	1.089874
C12	H30	1.090597
C13	C15	1.385852
C13	C16	1.388681
C14	H31	1.079314
C15	C18	1.389251
C15	H32	1.081668
C16	C19	1.382472
C16	H33	1.082523
C17	H34	1.078375
C18	H35	1.081534
C18	C20	1.382854
C19	H36	1.081604
C19	C20	1.387337

Solvation input


CPCM Dielectric	-0.11021265Eh
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	-1318.54693309	Eh
Nuclear Repulsion	1700.07453499	Eh
Electronic Energy	-3018.62146809	Eh
One Electron Energy	-5156.64102295	Eh
Two Electron Energy	2138.01955486	Eh
Potential Energy	-2632.65102381	Eh
Kinetic Energy	1314.10409072	Eh
Virial Ratio	2.00338089

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-27.41016	24.52664	-2.88352
y	-15.88336	17.49183	1.60847
z	4.73414	-4.51716	0.21698
μ [Debye]			8.41060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54693309	Eh
Dispersion correction	-0.01912936	Eh
Final Single Point Energy	-1318.56606245	Eh
CPCM Dielectric	-0.11021265	Eh
Nuclear Repulsion	1700.07453499	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License