triflumizole_E_CONF42_water

Title:	triflumizole_E_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432770
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_CONF42_water
Cl	-4.968626	1.599777	-0.534652
F	-0.854647	-2.676575	0.452810
F	-0.067932	-1.149319	1.746437
F	-2.087539	-1.831125	1.991536
O	2.676446	1.833937	0.288553
N	2.743259	-0.647395	-1.149744
N	0.482793	-0.588082	-1.028273
N	4.861421	-1.103685	-1.569392
C	1.560351	0.072487	-0.960689
C	1.713675	1.553902	-0.689717
C	2.366178	1.378796	1.597486
C	-0.772905	-0.016880	-0.883721
C	1.211786	2.110726	2.260542
C	-1.635567	-0.480375	0.118752
C	-1.247470	0.934109	-1.784439
C	-2.921386	0.027198	0.230043
C	2.852349	-2.024103	-1.167729
C	1.055727	1.670198	3.708724
C	3.995421	-0.153564	-1.397336
C	-1.162883	-1.533242	1.074638
C	-2.533339	1.434573	-1.684919
C	-3.360381	0.981101	-0.672310
C	4.157392	-2.277030	-1.421002
H	0.734888	1.971142	-0.440371
H	2.034182	2.047797	-1.610806
H	3.278209	1.535374	2.176059
H	2.177519	0.297622	1.602569
H	1.395281	3.187065	2.217311
H	0.273535	1.928650	1.729524
H	-0.607626	1.274151	-2.588237
H	-3.587717	-0.314056	1.009373
H	2.011859	-2.670015	-0.987590
H	1.960945	1.867788	4.285138
H	0.235991	2.201134	4.191779
H	0.843034	0.602852	3.783858
H	4.213513	0.898233	-1.463599
H	-2.879585	2.171521	-2.396210
H	4.635690	-3.239286	-1.502454

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	1.728630
F2	C20	1.337494
F3	C20	1.340757
F4	C20	1.335824
O5	C11	1.420114
O5	C10	1.400843
N6	C17	1.381140
N6	C9	1.397585
N6	C19	1.368605
N7	C12	1.387063
N7	C9	1.265721
N8	C19	1.297031
N8	C23	1.376377
C9	C10	1.513778
C10	H25	1.093189
C10	H24	1.092834
C11	H26	1.091359
C11	C13	1.519206
C11	H27	1.097522
C12	C14	1.401416
C12	C15	1.393156
C13	C18	1.521726
C13	H28	1.092724
C13	H29	1.093365
C14	C16	1.386848
C14	C20	1.498558
C15	H30	1.082183
C15	C21	1.383412
C16	H31	1.080651
C16	C22	1.384517
C17	H32	1.075210
C17	C23	1.353239
C18	H33	1.091199
C18	H35	1.090922
C18	H34	1.089588
C19	H36	1.076212
C21	C22	1.383840
C21	H37	1.081163
C23	H38	1.077655

Solvation input


CPCM Dielectric	-0.02705467Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96752567	Eh
Nuclear Repulsion	2185.50087697	Eh
Electronic Energy	-3765.46840264	Eh
One Electron Energy	-6512.53194060	Eh
Two Electron Energy	2747.06353796	Eh
Potential Energy	-3154.88611886	Eh
Kinetic Energy	1574.91859318	Eh
Virial Ratio	2.00320584
Dispersion correction	-0.020467972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.14083	-26.33051	-1.18969
y	15.90608	-14.28801	1.61807
z	6.12534	-6.32260	-0.19726
μ [Debye]			5.12940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96752567	Eh
Final Single Point Energy	-1579.98799365
CPCM Dielectric	-0.02705467	Eh
Nuclear Repulsion	2185.50087697	Eh
Dispersion correction	-0.020467972	Eh

Report data

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