triflumizole_E_CONF236_octanol

Title:	triflumizole_E_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211584
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_CONF236_octanol
Cl	-4.646854	1.903714	0.556224
F	-2.607003	-2.369151	-1.495327
F	-0.531012	-1.863659	-1.720287
F	-1.180524	-3.033169	-0.035158
O	2.439789	1.594689	-0.219895
N	2.746351	-1.244169	0.435369
N	0.534838	-0.898731	0.830036
N	4.096094	-2.755088	1.303499
C	1.566003	-0.538393	0.198280
C	1.652387	0.588745	-0.797437
C	2.422654	2.814212	-0.944152
C	-0.672479	-0.218812	0.717891
C	1.208857	3.674321	-0.633877
C	-1.727609	-0.742509	-0.037687
C	-0.873885	0.964938	1.423183
C	-2.948934	-0.085259	-0.087969
C	3.987520	-1.037534	-0.135476
C	1.247290	4.980134	-1.413195
C	2.883962	-2.298825	1.297097
C	-1.515966	-2.003366	-0.818128
C	-2.091298	1.620180	1.379102
C	-3.122238	1.090294	0.621351
C	4.795118	-1.977635	0.411309
H	0.640120	0.931658	-1.029979
H	2.082209	0.220641	-1.739136
H	2.489861	2.619927	-2.023397
H	3.334217	3.346032	-0.659642
H	0.285622	3.138866	-0.874446
H	1.181362	3.879973	0.439760
H	-0.069338	1.370999	2.021922
H	-3.765716	-0.476868	-0.677978
H	4.189213	-0.266002	-0.857045
H	1.219976	4.805650	-2.490788
H	0.393831	5.611130	-1.163492
H	2.151441	5.552605	-1.195162
H	2.055872	-2.671313	1.877634
H	-2.225977	2.539784	1.932148
H	5.843813	-2.137212	0.215962

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	1.729262
F2	C20	1.335200
F3	C20	1.342961
F4	C20	1.336435
O5	C11	1.418477
O5	C10	1.401956
N6	C9	1.395547
N6	C17	1.381688
N6	C19	1.368872
N7	C12	1.390137
N7	C9	1.261848
N8	C23	1.374435
N8	C19	1.295176
C9	C10	1.506438
C10	H25	1.098656
C10	H24	1.093778
C11	C13	1.519658
C11	H26	1.098651
C11	H27	1.093035
C12	C14	1.399448
C12	C15	1.392575
C13	C18	1.521171
C13	H28	1.094051
C13	H29	1.093501
C14	C20	1.497879
C14	C16	1.387855
C15	C21	1.383250
C15	H30	1.081975
C16	C22	1.383869
C16	H31	1.081019
C17	C23	1.354614
C17	H32	1.075455
C18	H35	1.092131
C18	H33	1.091970
C18	H34	1.090367
C19	H36	1.077731
C21	C22	1.384848
C21	H37	1.081513
C23	H38	1.078604

Solvation input


CPCM Dielectric	-0.02359643Eh
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	-1579.97726667	Eh
Nuclear Repulsion	2144.71583705	Eh
Electronic Energy	-3724.69310372	Eh
One Electron Energy	-6431.05905651	Eh
Two Electron Energy	2706.36595280	Eh
Potential Energy	-3154.89573038	Eh
Kinetic Energy	1574.91846372	Eh
Virial Ratio	2.00321210
Dispersion correction	-0.018934460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.97336	-29.07343	-0.10007
y	30.96348	-28.22990	2.73358
z	-3.51436	2.29715	-1.21721
μ [Debye]			7.61015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97726667	Eh
Final Single Point Energy	-1579.99620113
CPCM Dielectric	-0.02359643	Eh
Nuclear Repulsion	2144.71583705	Eh
Dispersion correction	-0.018934460	Eh

Report data

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