triflumizole_E_CONF209_octanol

Title:	triflumizole_E_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211595
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_CONF209_octanol
Cl	-4.664637	1.761734	0.770342
F	-0.020164	-0.994548	-2.014456
F	-0.958450	-2.641248	-0.998181
F	-2.093738	-1.432466	-2.360349
O	1.128052	1.774263	0.175400
N	2.763585	-1.460392	0.730272
N	0.556497	-0.973085	0.803916
N	4.797898	-2.313099	0.748982
C	1.717578	-0.537951	0.598168
C	2.165768	0.860880	0.221454
C	0.646029	2.184108	-1.095644
C	-0.630397	-0.264515	0.764144
C	0.678539	3.695484	-1.198369
C	-1.535001	-0.473261	-0.284007
C	-1.020196	0.548399	1.828335
C	-2.775515	0.154657	-0.283983
C	2.627527	-2.795086	1.053323
C	2.081787	4.278349	-1.134651
C	4.103402	-1.236295	0.558762
C	-1.155007	-1.383179	-1.410254
C	-2.252667	1.168126	1.834534
C	-3.122760	0.974978	0.771184
C	3.886959	-3.293964	1.059205
H	2.711011	0.801555	-0.729205
H	2.888468	1.191567	0.975241
H	-0.379725	1.823962	-1.220109
H	1.245438	1.741391	-1.899534
H	0.203766	3.968347	-2.144738
H	0.054406	4.126915	-0.410346
H	-0.344115	0.694972	2.659839
H	-3.470311	0.007554	-1.099058
H	1.669429	-3.246528	1.240187
H	2.062321	5.362024	-1.257438
H	2.565559	4.071140	-0.178927
H	2.717809	3.871819	-1.924247
H	4.510813	-0.272484	0.299163
H	-2.530830	1.802821	2.665171
H	4.195504	-4.306059	1.268439

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	1.731003
F2	C20	1.343117
F3	C20	1.338348
F4	C20	1.336535
O5	C11	1.419814
O5	C10	1.383201
N6	C9	1.400885
N6	C17	1.379957
N6	C19	1.369213
N7	C12	1.382885
N7	C9	1.256894
N8	C23	1.374098
N8	C19	1.295382
C9	C10	1.516415
C10	H24	1.097525
C10	H25	1.095374
C11	C13	1.515212
C11	H27	1.096143
C11	H26	1.094243
C12	C14	1.400180
C12	C15	1.394731
C13	C18	1.520821
C13	H29	1.093917
C13	H28	1.093379
C14	C20	1.496923
C14	C16	1.390380
C15	C21	1.379523
C15	H30	1.081651
C16	C22	1.380899
C16	H31	1.081077
C17	C23	1.354652
C17	H32	1.075486
C18	H35	1.092361
C18	H34	1.091045
C18	H33	1.090783
C19	H36	1.078103
C21	C22	1.387473
C21	H37	1.081744
C23	H38	1.078571

Solvation input


CPCM Dielectric	-0.02445743Eh
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	-1579.97423255	Eh
Nuclear Repulsion	2184.31483815	Eh
Electronic Energy	-3764.28907069	Eh
One Electron Energy	-6510.57801686	Eh
Two Electron Energy	2746.28894616	Eh
Potential Energy	-3154.89872172	Eh
Kinetic Energy	1574.92448918	Eh
Virial Ratio	2.00320634
Dispersion correction	-0.020137569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.40042	-26.18924	0.21118
y	22.73375	-21.02939	1.70436
z	2.37957	-2.27652	0.10306
μ [Debye]			4.37312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97423255	Eh
Final Single Point Energy	-1579.99437012
CPCM Dielectric	-0.02445743	Eh
Nuclear Repulsion	2184.31483815	Eh
Dispersion correction	-0.020137569	Eh

Report data

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