triflumizole_E_CONF45_octanol

Title:	triflumizole_E_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211535
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF45_octanol
Cl	-5.365184	1.237252	-0.418935
F	-2.233598	-2.080010	1.969236
F	-0.905122	-2.729930	0.414965
F	-0.282004	-1.203130	1.797004
O	2.322002	2.014612	0.424498
N	2.501827	-0.351059	-1.119940
N	0.247581	-0.480787	-0.960277
N	4.609542	-0.612229	-1.712187
C	1.269592	0.256148	-0.870566
C	1.310027	1.724753	-0.490169
C	2.065397	1.536617	1.734485
C	-1.048331	-0.020140	-0.794494
C	3.268410	1.808898	2.609547
C	-1.878982	-0.599388	0.174402
C	-1.590886	0.935298	-1.652057
C	-3.202224	-0.202037	0.294388
C	2.719934	-1.711703	-1.207582
C	4.516551	1.050943	2.181621
C	3.687659	0.255915	-1.440014
C	-1.326317	-1.652552	1.086427
C	-2.913237	1.325612	-1.543769
C	-3.710225	0.756638	-0.565928
C	4.020041	-1.845095	-1.562249
H	0.323900	2.013159	-0.107737
H	1.489165	2.326025	-1.385877
H	1.861682	0.457672	1.725853
H	1.173331	2.029894	2.142086
H	3.465977	2.884275	2.638133
H	2.994236	1.521863	3.627742
H	-0.974521	1.362857	-2.432356
H	-3.844806	-0.634593	1.048002
H	1.947435	-2.430814	-0.999735
H	5.331780	1.213210	2.887835
H	4.330307	-0.024456	2.138296
H	4.870194	1.364052	1.199330
H	3.812088	1.325155	-1.471146
H	-3.311902	2.067582	-2.221960
H	4.570618	-2.759324	-1.718783

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	C22	1.729591
F2	C20	1.336125
F3	C20	1.337539
F4	C20	1.340705
O5	C11	1.417883
O5	C10	1.394535
N6	C9	1.396170
N6	C17	1.380798
N6	C19	1.370059
N7	C12	1.385304
N7	C9	1.263182
N8	C23	1.374755
N8	C19	1.295230
C9	C10	1.517609
C10	H24	1.096302
C10	H25	1.093577
C11	C13	1.512320
C11	H26	1.098042
C11	H27	1.097835
C12	C14	1.401524
C12	C15	1.393787
C13	C18	1.521668
C13	H28	1.093748
C13	H29	1.092832
C14	C20	1.498794
C14	C16	1.386814
C15	C21	1.382998
C15	H30	1.082395
C16	C22	1.384654
C16	H31	1.080718
C17	C23	1.354201
C17	H32	1.075675
C18	H34	1.092267
C18	H33	1.090719
C18	H35	1.089952
C19	H36	1.076906
C21	C22	1.383869
C21	H37	1.081386
C23	H38	1.078635

Solvation input


CPCM Dielectric	-0.02346159Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97899382	Eh
Nuclear Repulsion	2159.81287464	Eh
Electronic Energy	-3739.79186846	Eh
One Electron Energy	-6461.34663289	Eh
Two Electron Energy	2721.55476442	Eh
Potential Energy	-3154.89971924	Eh
Kinetic Energy	1574.92072542	Eh
Virial Ratio	2.00321176
Dispersion correction	-0.019924459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.76244	-37.84090	-1.07846
y	15.92265	-14.42177	1.50089
z	3.28302	-3.24574	0.03728
μ [Debye]			4.69864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97899382	Eh
Final Single Point Energy	-1579.99891828
CPCM Dielectric	-0.02346159	Eh
Nuclear Repulsion	2159.81287464	Eh
Dispersion correction	-0.019924459	Eh

Report data

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