triadimefon_CONF1_octanol

Title:	triadimefon_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433068
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_CONF1_octanol
Cl	5.406143	-0.535923	0.215870
O	-0.392896	-0.407167	-0.613506
O	-3.568271	0.311243	-0.330304
N	-1.300436	1.635858	0.063583
N	-1.138633	2.479188	1.089827
N	-1.503080	3.605818	-0.809446
C	-2.856801	-1.904262	0.241349
C	-2.669803	-0.408963	0.016306
C	-1.278002	0.212884	0.263607
C	-4.294430	-2.147791	0.707614
C	-2.642235	-2.611197	-1.107280
C	-1.890081	-2.465955	1.285760
C	0.947415	-0.376869	-0.357617
C	-1.526458	2.322873	-1.062951
C	1.538717	0.359475	0.660005
C	1.731454	-1.156952	-1.201145
C	-1.266780	3.646415	0.519314
C	2.915920	0.304322	0.833971
C	3.101972	-1.207336	-1.027944
C	3.689151	-0.475378	-0.005660
H	-1.014520	0.055349	1.315735
H	-4.505738	-1.641564	1.651540
H	-5.029817	-1.816797	-0.025300
H	-4.447784	-3.216484	0.866927
H	-3.316028	-2.225971	-1.874183
H	-2.850663	-3.676241	-0.989975
H	-1.620861	-2.515148	-1.472588
H	-0.844754	-2.415388	0.980300
H	-2.114258	-3.521108	1.449017
H	-1.991136	-1.964753	2.250517
H	-1.687405	1.860489	-2.024079
H	0.971535	0.993673	1.327672
H	1.267832	-1.727984	-1.995396
H	-1.182673	4.565378	1.078289
H	3.370862	0.880778	1.627846
H	3.702946	-1.818905	-1.686982

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	1.732283
O2	C9	1.391834
O2	C13	1.364856
O3	C8	1.202531
N4	C9	1.437139
N4	C14	1.338714
N4	N5	1.338119
N5	C17	1.305498
N6	C14	1.307960
N6	C17	1.350218
C7	C8	1.523657
C7	C10	1.530845
C7	C11	1.537724
C7	C12	1.529981
C8	C9	1.544332
C9	H21	1.095999
C10	H24	1.091331
C10	H23	1.089731
C10	H22	1.091748
C11	H27	1.088981
C11	H25	1.091117
C11	H26	1.091568
C12	H30	1.091866
C12	H29	1.090989
C12	H28	1.090216
C13	C15	1.388307
C13	C16	1.390966
C14	H31	1.078643
C15	C18	1.389242
C15	H32	1.081518
C16	C19	1.382337
C16	H33	1.082524
C17	H34	1.078898
C18	H35	1.081439
C18	C20	1.382316
C19	H36	1.081442
C19	C20	1.387662

Solvation input


CPCM Dielectric	-0.02459971Eh
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	-1318.11259710	Eh
Nuclear Repulsion	1684.69553150	Eh
Electronic Energy	-3002.80812859	Eh
One Electron Energy	-5147.64100296	Eh
Two Electron Energy	2144.83287436	Eh
Potential Energy	-2631.91596700	Eh
Kinetic Energy	1313.80336990	Eh
Virial Ratio	2.00327996
Dispersion correction	-0.018644011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.19861	27.17868	-0.01994
y	-16.22118	14.03235	-2.18883
z	2.16190	-1.82640	0.33551
μ [Debye]			5.62878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.1125971	Eh
Final Single Point Energy	-1318.13124111
CPCM Dielectric	-0.02459971	Eh
Nuclear Repulsion	1684.6955315	Eh
Dispersion correction	-0.018644011	Eh

Report data

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