triflumizole_E_CONF181_octanol

Title:	triflumizole_E_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432902
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_CONF181_octanol
Cl	-5.087143	1.498198	-0.363093
F	-1.026805	-2.955653	0.215895
F	-0.325863	-1.576071	1.710169
F	-2.344331	-2.307364	1.782060
O	2.268087	1.829940	-0.074925
N	2.578667	-0.914073	-0.856650
N	0.320875	-0.753330	-1.041823
N	3.947549	-2.331206	-1.846878
C	1.373746	-0.300121	-0.514921
C	1.461859	0.827361	0.479774
C	2.311366	3.023535	0.686996
C	-0.930939	-0.190947	-0.824083
C	2.992407	2.884632	2.038484
C	-1.824698	-0.743507	0.100541
C	-1.348634	0.888693	-1.598260
C	-3.102106	-0.219303	0.242671
C	3.837583	-0.674702	-0.338447
C	3.095994	4.233624	2.734860
C	2.719143	-1.931538	-1.763830
C	-1.386055	-1.897144	0.948634
C	-2.620844	1.412852	-1.460068
C	-3.491134	0.853264	-0.539640
C	4.656142	-1.556897	-0.959204
H	1.864573	0.429232	1.420231
H	0.454816	1.198257	0.700687
H	1.295625	3.421867	0.819773
H	2.858772	3.738839	0.069341
H	2.438444	2.195128	2.681290
H	3.990959	2.459864	1.901735
H	-0.669959	1.313451	-2.325904
H	-3.795636	-0.637143	0.958613
H	4.044666	0.079198	0.399345
H	3.693480	4.939501	2.155208
H	2.112250	4.681100	2.889123
H	3.564887	4.132693	3.713699
H	1.881049	-2.319612	-2.318827
H	-2.925800	2.252244	-2.070106
H	5.718883	-1.677185	-0.820463

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	1.730420
F2	C20	1.336566
F3	C20	1.344258
F4	C20	1.334606
O5	C11	1.416709
O5	C10	1.401021
N6	C17	1.382282
N6	C19	1.370381
N6	C9	1.394830
N7	C12	1.389505
N7	C9	1.261571
N8	C23	1.374636
N8	C19	1.294455
C9	C10	1.506120
C10	H24	1.097791
C10	H25	1.095674
C11	C13	1.519747
C11	H27	1.092159
C11	H26	1.099103
C12	C15	1.392638
C12	C14	1.399663
C13	H28	1.093385
C13	H29	1.093725
C13	C18	1.521660
C14	C16	1.388079
C14	C20	1.497514
C15	H30	1.081890
C15	C21	1.382880
C16	H31	1.080809
C16	C22	1.383385
C17	H32	1.074982
C17	C23	1.354122
C18	H33	1.091443
C18	H35	1.090034
C18	H34	1.091689
C19	H36	1.077509
C21	C22	1.384822
C21	H37	1.081538
C23	H38	1.078488

Solvation input


CPCM Dielectric	-0.02306485Eh
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	-1579.97714114	Eh
Nuclear Repulsion	2127.72688809	Eh
Electronic Energy	-3707.70402923	Eh
One Electron Energy	-6397.10581941	Eh
Two Electron Energy	2689.40179017	Eh
Potential Energy	-3154.89985301	Eh
Kinetic Energy	1574.92271187	Eh
Virial Ratio	2.00320932
Dispersion correction	-0.018165533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.17255	-35.29135	-0.11880
y	28.85267	-26.23254	2.62013
z	6.43139	-5.18385	1.24754
μ [Debye]			7.38240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97714114	Eh
Final Single Point Energy	-1579.99530667
CPCM Dielectric	-0.02306485	Eh
Nuclear Repulsion	2127.72688809	Eh
Dispersion correction	-0.018165533	Eh

Report data

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