triflumizole_E_CONF47_water

Title:	triflumizole_E_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432766
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_CONF47_water
Cl	-5.333290	0.700175	0.981795
F	-0.159648	0.278295	-2.004170
F	-0.581833	-1.826006	-1.864048
F	-2.011914	-0.502603	-2.760080
O	2.329803	1.954268	0.926510
N	2.560248	-0.874376	0.949676
N	0.310373	-0.988428	0.689468
N	4.138866	-2.255051	0.267120
C	1.303056	-0.266475	0.998770
C	1.269033	1.187885	1.417119
C	2.245927	2.344095	-0.437705
C	-0.997071	-0.517251	0.740715
C	2.918638	1.386602	-1.408457
C	-1.764608	-0.382061	-0.422374
C	-1.604269	-0.280924	1.972308
C	-3.095775	0.002633	-0.344370
C	3.709015	-0.517580	1.624192
C	2.927052	1.969072	-2.814399
C	2.891199	-1.923581	0.139545
C	-1.133550	-0.612939	-1.760619
C	-2.932883	0.092652	2.055464
C	-3.670841	0.233528	0.892773
C	4.658237	-1.385900	1.198195
H	1.311215	1.231979	2.509428
H	0.300860	1.609088	1.123841
H	2.742281	3.315778	-0.498622
H	1.198732	2.505844	-0.722442
H	3.942538	1.194789	-1.077449
H	2.410496	0.421095	-1.431624
H	-1.030587	-0.409291	2.880765
H	-3.690754	0.124037	-1.238220
H	3.748569	0.271153	2.353741
H	3.479792	2.909079	-2.855118
H	3.394467	1.281422	-3.518723
H	1.915126	2.165983	-3.172903
H	2.175483	-2.379104	-0.525269
H	-3.382212	0.268548	3.022891
H	5.686930	-1.439497	1.515466

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	1.728994
F2	C20	1.342423
F3	C20	1.336645
F4	C20	1.335148
O5	C11	1.421296
O5	C10	1.397595
N6	C17	1.379109
N6	C19	1.366262
N6	C9	1.397314
N7	C12	1.390699
N7	C9	1.265821
N8	C19	1.297236
N8	C23	1.375525
C9	C10	1.513716
C10	H24	1.094012
C10	H25	1.095802
C11	C13	1.520425
C11	H26	1.092816
C11	H27	1.097203
C12	C15	1.393327
C12	C14	1.400059
C13	H28	1.093037
C13	C18	1.521846
C13	H29	1.091306
C14	C16	1.387833
C14	C20	1.497477
C15	H30	1.082074
C15	C21	1.382638
C16	C22	1.383668
C16	H31	1.080605
C17	C23	1.355166
C17	H32	1.075131
C18	H34	1.089684
C18	H35	1.091464
C18	H33	1.091234
C19	H36	1.077835
C21	H37	1.081088
C21	C22	1.384297
C23	H38	1.077842

Solvation input


CPCM Dielectric	-0.02803021Eh
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	-1579.96580549	Eh
Nuclear Repulsion	2189.39360576	Eh
Electronic Energy	-3769.35941125	Eh
One Electron Energy	-6520.48807935	Eh
Two Electron Energy	2751.12866810	Eh
Potential Energy	-3154.88056876	Eh
Kinetic Energy	1574.91476327	Eh
Virial Ratio	2.00320718
Dispersion correction	-0.021167211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.51184	-33.33584	-0.82399
y	13.55789	-11.64563	1.91226
z	3.45844	-1.95041	1.50803
μ [Debye]			6.53487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96580549	Eh
Final Single Point Energy	-1579.9869727
CPCM Dielectric	-0.02803021	Eh
Nuclear Repulsion	2189.39360576	Eh
Dispersion correction	-0.021167211	Eh

Report data

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