triflumizole_E_CONF78_octanol

Title:	triflumizole_E_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211508
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_CONF78_octanol
Cl	-4.769517	1.591318	0.708001
F	0.244726	-0.578071	-1.961507
F	-0.730453	-2.381359	-1.321167
F	-1.765825	-0.990403	-2.588474
O	0.948224	1.655289	0.318896
N	2.724533	-1.467368	0.808453
N	0.508321	-1.027307	0.916805
N	4.774914	-2.279356	0.792553
C	1.656782	-0.566730	0.696461
C	2.061963	0.831585	0.304137
C	1.238672	3.035780	0.209448
C	-0.696355	-0.347842	0.834841
C	1.659897	3.475032	-1.182530
C	-1.459807	-0.374146	-0.337022
C	-1.237242	0.246996	1.972466
C	-2.710910	0.228389	-0.374681
C	2.615503	-2.813651	1.088182
C	0.622143	3.172537	-2.251944
C	4.058011	-1.210906	0.639817
C	-0.931910	-1.076854	-1.548026
C	-2.481646	0.843778	1.939573
C	-3.209495	0.839469	0.759710
C	3.884930	-3.287298	1.073777
H	2.548931	0.783185	-0.680037
H	2.826815	1.178855	1.014124
H	2.007705	3.319051	0.941149
H	0.317395	3.548571	0.494660
H	1.837228	4.553096	-1.132313
H	2.622447	3.030065	-1.452260
H	-0.668404	0.244057	2.892525
H	-3.301135	0.223019	-1.280173
H	1.667749	-3.290410	1.263979
H	0.942617	3.545157	-3.225616
H	0.442823	2.102672	-2.353830
H	-0.334991	3.643858	-2.019091
H	4.442736	-0.230649	0.408710
H	-2.878232	1.310080	2.831391
H	4.211100	-4.300393	1.248741

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	1.732518
F2	C20	1.343214
F3	C20	1.339322
F4	C20	1.336196
O5	C11	1.414954
O5	C10	1.385323
N6	C9	1.401350
N6	C17	1.379353
N6	C19	1.368347
N7	C12	1.385509
N7	C9	1.256839
N8	C23	1.373720
N8	C19	1.295710
C9	C10	1.507771
C10	H25	1.099853
C10	H24	1.099126
C11	C13	1.519202
C11	H26	1.098654
C11	H27	1.092269
C12	C14	1.398862
C12	C15	1.393048
C13	C18	1.520553
C13	H29	1.094190
C13	H28	1.093705
C14	C20	1.496330
C14	C16	1.389146
C15	C21	1.380497
C15	H30	1.081709
C16	C22	1.381611
C16	H31	1.080884
C17	C23	1.354989
C17	H32	1.075380
C18	H35	1.092003
C18	H33	1.090682
C18	H34	1.089563
C19	H36	1.078113
C21	C22	1.386311
C21	H37	1.081692
C23	H38	1.078592

Solvation input


CPCM Dielectric	-0.02377433Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97499545	Eh
Nuclear Repulsion	2195.89657264	Eh
Electronic Energy	-3775.87156810	Eh
One Electron Energy	-6534.05229421	Eh
Two Electron Energy	2758.18072611	Eh
Potential Energy	-3154.90197613	Eh
Kinetic Energy	1574.92698067	Eh
Virial Ratio	2.00320524
Dispersion correction	-0.019821402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.39590	-23.93726	0.45865
y	20.05924	-18.03270	2.02654
z	3.55934	-2.84206	0.71728
μ [Debye]			5.58717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97499545	Eh
Final Single Point Energy	-1579.99481686
CPCM Dielectric	-0.02377433	Eh
Nuclear Repulsion	2195.89657264	Eh
Dispersion correction	-0.019821402	Eh

Report data

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