triflumizole_E_CONF75_octanol

Title:	triflumizole_E_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211511
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_CONF75_octanol
Cl	-4.737605	1.808874	-0.450055
F	-0.842022	-2.773724	0.219059
F	-0.093892	-1.409122	1.700995
F	-2.141232	-2.051797	1.767635
O	0.892449	1.477874	0.648224
N	2.775381	-1.180357	-0.947956
N	0.576617	-0.663253	-1.092567
N	4.818165	-2.007501	-1.030111
C	1.684241	-0.389415	-0.566304
C	2.007306	0.678977	0.451108
C	0.739603	1.992616	1.956161
C	-0.639167	-0.037708	-0.871969
C	1.718850	3.103183	2.291580
C	-1.550931	-0.534419	0.066250
C	-1.038983	1.008441	-1.701413
C	-2.808959	0.040135	0.198075
C	2.737853	-2.229869	-1.842433
C	1.643010	4.287262	1.340754
C	4.063612	-1.101338	-0.493228
C	-1.161854	-1.688349	0.934698
C	-2.289354	1.579245	-1.575074
C	-3.167846	1.095708	-0.617668
C	4.001491	-2.717437	-1.876831
H	2.866420	1.258032	0.088251
H	2.334267	0.178915	1.373700
H	0.820871	1.185055	2.695125
H	-0.284629	2.369826	2.002192
H	1.495921	3.430120	3.311176
H	2.739967	2.709802	2.322395
H	-0.353782	1.380352	-2.451304
H	-3.512368	-0.330469	0.930316
H	1.836332	-2.518769	-2.352664
H	0.642114	4.723731	1.328714
H	2.338805	5.072806	1.637944
H	1.890519	4.005509	0.316415
H	4.388139	-0.365374	0.224734
H	-2.573801	2.398121	-2.222003
H	4.373178	-3.542818	-2.463312

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	1.732294
F2	C20	1.338832
F3	C20	1.343771
F4	C20	1.336061
O5	C11	1.413867
O5	C10	1.385640
N6	C9	1.400655
N6	C17	1.379483
N6	C19	1.368415
N7	C12	1.384955
N7	C9	1.256492
N8	C23	1.374009
N8	C19	1.295656
C9	C10	1.510285
C10	H25	1.099155
C10	H24	1.097746
C11	C13	1.518153
C11	H26	1.097646
C11	H27	1.092455
C12	C14	1.399389
C12	C15	1.393649
C13	C18	1.520482
C13	H29	1.094705
C13	H28	1.093692
C14	C20	1.495706
C14	C16	1.389289
C15	C21	1.380292
C15	H30	1.081737
C16	C22	1.381474
C16	H31	1.080883
C17	C23	1.354875
C17	H32	1.075425
C18	H33	1.091990
C18	H35	1.090833
C18	H34	1.090657
C19	H36	1.078161
C21	C22	1.386428
C21	H37	1.081659
C23	H38	1.078594

Solvation input


CPCM Dielectric	-0.02393002Eh
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	-1579.97563391	Eh
Nuclear Repulsion	2183.08757510	Eh
Electronic Energy	-3763.06320900	Eh
One Electron Energy	-6508.26480234	Eh
Two Electron Energy	2745.20159333	Eh
Potential Energy	-3154.90613858	Eh
Kinetic Energy	1574.93050467	Eh
Virial Ratio	2.00320340
Dispersion correction	-0.019578048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.30370	-26.93831	0.36539
y	23.98681	-22.18481	1.80200
z	3.48875	-2.93625	0.55250
μ [Debye]			4.87997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97563391	Eh
Final Single Point Energy	-1579.99521196
CPCM Dielectric	-0.02393002	Eh
Nuclear Repulsion	2183.0875751	Eh
Dispersion correction	-0.019578048	Eh

Report data

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