triflumizole_E_CONF153_water

Title:	triflumizole_E_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211469
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_CONF153_water
Cl	-4.729826	1.891106	-0.295537
F	-1.122626	-2.967130	-0.233568
F	-0.401313	-1.913970	1.497488
F	-2.476882	-2.445333	1.347127
O	2.435130	1.606307	0.454189
N	2.728266	-1.073145	-0.613079
N	0.517314	-0.710531	-0.998561
N	4.834342	-1.723479	-0.490663
C	1.535138	-0.422852	-0.304620
C	1.588085	0.555504	0.839064
C	2.735552	2.503515	1.512134
C	-0.705357	-0.080654	-0.782159
C	1.556071	3.349252	1.960099
C	-1.711329	-0.695321	-0.028565
C	-0.969114	1.148487	-1.379592
C	-2.949117	-0.085664	0.121214
C	2.916878	-1.989211	-1.630184
C	0.909957	4.134867	0.829625
C	3.929521	-0.959474	0.035081
C	-1.433447	-2.005503	0.641238
C	-2.200865	1.760513	-1.231887
C	-3.184195	1.136376	-0.483138
C	4.211545	-2.369955	-1.534759
H	1.952016	0.044970	1.741289
H	0.574431	0.899886	1.061132
H	3.528431	3.148512	1.129047
H	3.146442	1.949998	2.366389
H	0.807455	2.733209	2.466174
H	1.935507	4.035828	2.721177
H	-0.201170	1.626683	-1.972547
H	-3.729052	-0.550771	0.707097
H	2.131003	-2.274817	-2.305937
H	0.135908	4.801143	1.210511
H	1.643222	4.749412	0.303718
H	0.439715	3.481237	0.093452
H	4.086821	-0.313407	0.881968
H	-2.385322	2.718047	-1.698929
H	4.736471	-3.077159	-2.156146

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	1.730256
F2	C20	1.336646
F3	C20	1.344189
F4	C20	1.334349
O5	C11	1.419325
O5	C10	1.403496
N6	C9	1.393407
N6	C17	1.381758
N6	C19	1.369688
N7	C12	1.392300
N7	C9	1.265021
N8	C23	1.376933
N8	C19	1.295690
C9	C10	1.505987
C10	H24	1.098681
C10	H25	1.093347
C11	C13	1.518920
C11	H27	1.097708
C11	H26	1.091528
C12	C14	1.399178
C12	C15	1.391863
C13	C18	1.520732
C13	H28	1.093639
C13	H29	1.092977
C14	C20	1.497475
C14	C16	1.387889
C15	C21	1.383330
C15	H30	1.081668
C16	C22	1.383432
C16	H31	1.080686
C17	C23	1.352862
C17	H32	1.075087
C18	H34	1.091751
C18	H35	1.091013
C18	H33	1.090023
C19	H36	1.076737
C21	C22	1.384597
C21	H37	1.081214
C23	H38	1.077871

Solvation input


CPCM Dielectric	-0.02659622Eh
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	-1579.96829177	Eh
Nuclear Repulsion	2162.24310679	Eh
Electronic Energy	-3742.21139856	Eh
One Electron Energy	-6466.17791794	Eh
Two Electron Energy	2723.96651938	Eh
Potential Energy	-3154.89102810	Eh
Kinetic Energy	1574.92273632	Eh
Virial Ratio	2.00320368
Dispersion correction	-0.019596590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.71138	-28.32457	-0.61319
y	26.73290	-24.83590	1.89700
z	3.93442	-3.12899	0.80543
μ [Debye]			5.46535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96829177	Eh
Final Single Point Energy	-1579.98788836
CPCM Dielectric	-0.02659622	Eh
Nuclear Repulsion	2162.24310679	Eh
Dispersion correction	-0.019596590	Eh

Report data

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