triflumizole_E_CONF10_water

Title:	triflumizole_E_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211490
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_CONF10_water
Cl	-5.309375	1.201148	-0.409909
F	-0.673463	-2.670523	0.072030
F	-0.183341	-1.238526	1.602892
F	-2.080755	-2.244713	1.635807
O	2.321161	2.065593	0.663893
N	2.601021	-0.056736	-1.216967
N	0.347910	-0.292513	-1.142704
N	4.757643	-0.146123	-1.671263
C	1.341635	0.450733	-0.891859
C	1.306031	1.830557	-0.268208
C	2.152754	1.461653	1.939583
C	-0.962429	0.108928	-0.913384
C	2.846503	0.117209	2.089778
C	-1.770947	-0.583894	-0.003464
C	-1.531925	1.133385	-1.666595
C	-3.105109	-0.238781	0.156148
C	2.911948	-1.391861	-1.379420
C	2.764534	-0.367421	3.530166
C	3.762662	0.640687	-1.397890
C	-1.180235	-1.685526	0.822396
C	-2.863672	1.475529	-1.517513
C	-3.642304	0.785620	-0.604379
C	4.238195	-1.420185	-1.650547
H	0.315454	1.983746	0.173404
H	1.413043	2.573749	-1.063776
H	1.086009	1.371504	2.180061
H	2.579710	2.162791	2.661250
H	2.401078	-0.634600	1.435898
H	3.892815	0.214582	1.788657
H	-0.927232	1.659784	-2.393694
H	-3.731900	-0.760076	0.865684
H	2.178772	-2.171261	-1.268704
H	1.729264	-0.468022	3.861405
H	3.239667	-1.341456	3.643341
H	3.262726	0.323646	4.212322
H	3.818074	1.715126	-1.358202
H	-3.282884	2.275437	-2.112116
H	4.854121	-2.286584	-1.829542

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	1.729048
F2	C20	1.337941
F3	C20	1.342677
F4	C20	1.336138
O5	C11	1.421439
O5	C10	1.398050
N6	C9	1.396164
N6	C17	1.380444
N6	C19	1.366946
N7	C12	1.389507
N7	C9	1.266028
N8	C23	1.376041
N8	C19	1.297609
C9	C10	1.514636
C10	H24	1.095322
C10	H25	1.093944
C11	C13	1.520321
C11	H26	1.097224
C11	H27	1.093018
C12	C14	1.400592
C12	C15	1.393257
C13	C18	1.521940
C13	H29	1.093126
C13	H28	1.091412
C14	C20	1.498192
C14	C16	1.387288
C15	C21	1.383054
C15	H30	1.082323
C16	C22	1.384333
C16	H31	1.080767
C17	C23	1.353973
C17	H32	1.075765
C18	H33	1.091615
C18	H35	1.091378
C18	H34	1.089635
C19	H36	1.076599
C21	C22	1.384217
C21	H37	1.081270
C23	H38	1.077985

Solvation input


CPCM Dielectric	-0.02755720Eh
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	-1579.96664547	Eh
Nuclear Repulsion	2186.33089879	Eh
Electronic Energy	-3766.29754426	Eh
One Electron Energy	-6514.30793567	Eh
Two Electron Energy	2748.01039141	Eh
Potential Energy	-3154.86918867	Eh
Kinetic Energy	1574.90254321	Eh
Virial Ratio	2.00321550
Dispersion correction	-0.020977684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36141	-32.61402	-1.25261
y	10.72259	-9.36576	1.35684
z	7.82040	-7.63289	0.18751
μ [Debye]			4.71790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96664547	Eh
Final Single Point Energy	-1579.98762315
CPCM Dielectric	-0.0275572	Eh
Nuclear Repulsion	2186.33089879	Eh
Dispersion correction	-0.020977684	Eh

Report data

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