triflumizole_E_CONF197_octanol

Title:	triflumizole_E_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432896
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF197_octanol
Cl	-4.963594	1.687503	-0.224916
F	-1.336231	-3.111022	-0.536171
F	-0.747549	-2.357046	1.391030
F	-2.805263	-2.833280	1.003782
O	2.189095	1.800643	0.320923
N	2.611198	-1.011404	-0.487223
N	0.367544	-0.776153	-0.720298
N	4.757149	-1.514149	-0.549721
C	1.418560	-0.371633	-0.150148
C	1.518103	0.712488	0.891608
C	2.389653	2.855950	1.242846
C	-0.866423	-0.167267	-0.544060
C	3.171845	3.965056	0.573787
C	-1.938318	-0.895304	-0.013473
C	-1.091238	1.137589	-0.977942
C	-3.195485	-0.319495	0.091496
C	2.740167	-2.072156	-1.361081
C	3.392580	5.131594	1.524880
C	3.871250	-0.722684	-0.034291
C	-1.708592	-2.298767	0.458650
C	-2.346140	1.712034	-0.883950
C	-3.390971	0.978747	-0.348167
C	4.062807	-2.363442	-1.378563
H	2.045339	0.319151	1.771977
H	0.512255	0.983914	1.230363
H	2.933261	2.488951	2.124760
H	1.421331	3.234437	1.598915
H	4.135176	3.576480	0.233208
H	2.633424	4.307538	-0.313845
H	-0.275528	1.705572	-1.406238
H	-4.025221	-0.870923	0.510684
H	1.895421	-2.508815	-1.863538
H	2.446448	5.562346	1.857617
H	3.946580	4.825166	2.414161
H	3.962426	5.926788	1.043955
H	4.077028	0.073801	0.661255
H	-2.500244	2.725784	-1.227657
H	4.559656	-3.137729	-1.941491

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	1.729355
F2	C20	1.337191
F3	C20	1.340273
F4	C20	1.336249
O5	C11	1.415570
O5	C10	1.399997
N6	C19	1.369758
N6	C17	1.380382
N6	C9	1.394744
N7	C12	1.387255
N7	C9	1.262277
N8	C23	1.374914
N8	C19	1.294952
C9	C10	1.506812
C10	H25	1.095517
C10	H24	1.098973
C11	H26	1.099077
C11	C13	1.513136
C11	H27	1.098947
C12	C15	1.393357
C12	C14	1.400185
C13	H29	1.093198
C13	H28	1.093157
C13	C18	1.521221
C14	C16	1.386738
C14	C20	1.498460
C15	H30	1.082324
C15	C21	1.383330
C16	H31	1.080858
C16	C22	1.384540
C17	H32	1.075514
C17	C23	1.354448
C18	H34	1.091620
C18	H33	1.091525
C18	H35	1.090113
C19	H36	1.077273
C21	C22	1.384357
C21	H37	1.081467
C23	H38	1.078549

Solvation input


CPCM Dielectric	-0.02311870Eh
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	-1579.98026333	Eh
Nuclear Repulsion	2107.24266322	Eh
Electronic Energy	-3687.22292655	Eh
One Electron Energy	-6356.20319151	Eh
Two Electron Energy	2668.98026496	Eh
Potential Energy	-3154.90633416	Eh
Kinetic Energy	1574.92607083	Eh
Virial Ratio	2.00320916
Dispersion correction	-0.017527365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.34843	-37.76542	-0.41699
y	32.79525	-30.76423	2.03102
z	4.74848	-3.88988	0.85860
μ [Debye]			5.70412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.98026333	Eh
Final Single Point Energy	-1579.99779069
CPCM Dielectric	-0.0231187	Eh
Nuclear Repulsion	2107.24266322	Eh
Dispersion correction	-0.017527365	Eh

Report data

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