triflumizole_E_CONF22_octanol

Title:	triflumizole_E_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211588
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_CONF22_octanol
Cl	-4.713777	1.927129	-0.148398
F	-0.539137	-2.124441	1.447580
F	-2.589792	-2.617762	1.043461
F	-1.097933	-2.919536	-0.470544
O	2.573209	1.235927	1.354648
N	2.751132	-1.070074	-0.444798
N	0.567323	-0.607571	-0.837231
N	4.814540	-1.845456	-0.369242
C	1.555183	-0.459505	-0.065252
C	1.557141	0.281965	1.258168
C	2.404508	2.391797	0.549875
C	-0.665450	-0.006242	-0.616035
C	1.332644	3.341991	1.055512
C	-1.718403	-0.697998	-0.005145
C	-0.900497	1.279658	-1.097071
C	-2.962109	-0.098725	0.139292
C	2.957193	-1.757864	-1.624827
C	1.265488	4.592876	0.192212
C	3.917723	-1.164204	0.269838
C	-1.491129	-2.089518	0.500404
C	-2.137766	1.880457	-0.954229
C	-3.162017	1.186435	-0.332394
C	4.227258	-2.220860	-1.554319
H	1.717407	-0.441318	2.061888
H	0.563342	0.709106	1.420181
H	2.206589	2.117671	-0.496336
H	3.374452	2.893030	0.557517
H	0.352546	2.856824	1.059238
H	1.552799	3.614008	2.091012
H	-0.103397	1.810141	-1.601507
H	-3.777062	-0.623221	0.618002
H	2.195174	-1.849099	-2.378135
H	1.039859	4.352654	-0.848910
H	0.488690	5.270984	0.545468
H	2.209800	5.140102	0.205629
H	4.051035	-0.719689	1.241454
H	-2.295401	2.882551	-1.329451
H	4.757314	-2.804907	-2.290059

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	1.729289
F2	C20	1.343373
F3	C20	1.334546
F4	C20	1.336515
O5	C11	1.418505
O5	C10	1.397049
N6	C9	1.395401
N6	C17	1.381298
N6	C19	1.371313
N7	C12	1.389336
N7	C9	1.262435
N8	C23	1.374858
N8	C19	1.294916
C9	C10	1.516978
C10	H25	1.093771
C10	H24	1.093064
C11	C13	1.519023
C11	H26	1.099488
C11	H27	1.091826
C12	C14	1.400151
C12	C15	1.392904
C13	C18	1.521351
C13	H28	1.093615
C13	H29	1.093033
C14	C20	1.497852
C14	C16	1.388090
C15	C21	1.382822
C15	H30	1.082237
C16	C22	1.383505
C16	H31	1.080929
C17	C23	1.353662
C17	H32	1.075393
C18	H33	1.092039
C18	H35	1.091495
C18	H34	1.089970
C19	H36	1.076756
C21	C22	1.384715
C21	H37	1.081588
C23	H38	1.078603

Solvation input


CPCM Dielectric	-0.02230175Eh
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	-1579.97725529	Eh
Nuclear Repulsion	2169.52865314	Eh
Electronic Energy	-3749.50590843	Eh
One Electron Energy	-6480.32446695	Eh
Two Electron Energy	2730.81855852	Eh
Potential Energy	-3154.89651954	Eh
Kinetic Energy	1574.91926425	Eh
Virial Ratio	2.00321159
Dispersion correction	-0.020520785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.51499	-28.39007	-0.87508
y	28.27132	-26.25880	2.01252
z	-1.00605	0.91603	-0.09002
μ [Debye]			5.58277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97725529	Eh
Final Single Point Energy	-1579.99777608
CPCM Dielectric	-0.02230175	Eh
Nuclear Repulsion	2169.52865314	Eh
Dispersion correction	-0.020520785	Eh

Report data

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