triflumizole_E_CONF232_water

Title:	triflumizole_E_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432805
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_CONF232_water
Cl	-4.638985	1.964282	-0.241746
F	-1.266385	-3.038519	-0.189080
F	-0.459907	-2.034267	1.534382
F	-2.563318	-2.453835	1.417650
O	2.417322	1.604801	0.191775
N	2.735408	-1.193475	-0.615581
N	0.505035	-0.842194	-0.911234
N	4.078869	-2.609653	-1.644834
C	1.559554	-0.514826	-0.293822
C	1.681042	0.551530	0.760069
C	2.490657	2.752426	1.024127
C	-0.690246	-0.159476	-0.699523
C	1.242138	3.616348	0.970233
C	-1.727891	-0.739968	0.037339
C	-0.896584	1.087309	-1.283576
C	-2.941539	-0.082633	0.180187
C	3.985269	-1.036307	-0.045998
C	1.389339	4.835953	1.867826
C	2.865124	-2.159414	-1.575694
C	-1.508419	-2.066535	0.696587
C	-2.105944	1.744674	-1.146894
C	-3.122186	1.153077	-0.415994
C	4.787350	-1.915131	-0.690915
H	2.172825	0.142942	1.652492
H	0.679255	0.860968	1.069227
H	3.350031	3.325406	0.669712
H	2.705230	2.456452	2.059123
H	1.064605	3.928599	-0.061805
H	0.363593	3.045195	1.282217
H	-0.103611	1.542272	-1.861500
H	-3.745925	-0.520813	0.753696
H	4.195602	-0.339883	0.745877
H	1.520484	4.547620	2.912110
H	2.251266	5.441772	1.582116
H	0.507577	5.473727	1.812070
H	2.035933	-2.479659	-2.183442
H	-2.246160	2.712440	-1.608161
H	5.837964	-2.088072	-0.524013

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	1.728900
F2	C20	1.337064
F3	C20	1.342505
F4	C20	1.335195
O5	C11	1.419588
O5	C10	1.405150
N6	C9	1.395251
N6	C17	1.382490
N6	C19	1.368094
N7	C12	1.392703
N7	C9	1.265060
N8	C23	1.376324
N8	C19	1.296408
C9	C10	1.504181
C10	H24	1.097822
C10	H25	1.093118
C11	C13	1.519232
C11	H26	1.091989
C11	H27	1.097661
C12	C14	1.398801
C12	C15	1.392180
C13	C18	1.521439
C13	H28	1.092758
C13	H29	1.093339
C14	C16	1.387601
C14	C20	1.497517
C15	H30	1.081570
C15	C21	1.383243
C16	H31	1.080718
C16	C22	1.383851
C17	H32	1.075320
C17	C23	1.353360
C18	H34	1.091588
C18	H33	1.091267
C18	H35	1.089664
C19	H36	1.076788
C21	C22	1.384539
C21	H37	1.081202
C23	H38	1.077754

Solvation input


CPCM Dielectric	-0.02786317Eh
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	-1579.96735019	Eh
Nuclear Repulsion	2143.79666774	Eh
Electronic Energy	-3723.76401793	Eh
One Electron Energy	-6429.24143601	Eh
Two Electron Energy	2705.47741808	Eh
Potential Energy	-3154.89110854	Eh
Kinetic Energy	1574.92375834	Eh
Virial Ratio	2.00320244
Dispersion correction	-0.018889751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.58822	-29.61447	-0.02625
y	30.63832	-27.93234	2.70598
z	5.43457	-3.88181	1.55277
μ [Debye]			7.93028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96735019	Eh
Final Single Point Energy	-1579.98623995
CPCM Dielectric	-0.02786317	Eh
Nuclear Repulsion	2143.79666774	Eh
Dispersion correction	-0.018889751	Eh

Report data

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