triflumizole_E_CONF224_octanol

Title:	triflumizole_E_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211587
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_CONF224_octanol
Cl	-4.786739	1.768741	0.602774
F	-2.508568	-2.220425	-1.748483
F	-0.441246	-1.640555	-1.814338
F	-1.136090	-2.985439	-0.285780
O	2.424135	1.626787	-0.040304
N	2.685867	-1.206613	0.529573
N	0.461131	-0.906149	0.880856
N	4.025654	-2.749779	1.356297
C	1.503690	-0.502592	0.296252
C	1.601080	0.669033	-0.645762
C	2.656627	2.770849	-0.844072
C	-0.757928	-0.248229	0.764038
C	1.498017	3.753582	-0.853206
C	-1.755526	-0.721387	-0.096050
C	-1.032269	0.854119	1.569067
C	-2.993799	-0.096439	-0.146347
C	3.931619	-0.985621	-0.025985
C	1.833825	4.983747	-1.682928
C	2.815230	-2.289712	1.357260
C	-1.465577	-1.893510	-0.982336
C	-2.265899	1.477665	1.523459
C	-3.240294	0.997023	0.664759
C	4.733137	-1.944614	0.495750
H	0.594627	1.047907	-0.845538
H	2.006296	0.330541	-1.609946
H	2.906970	2.468331	-1.870210
H	3.544722	3.251823	-0.427337
H	0.595755	3.283407	-1.254990
H	1.269501	4.047223	0.174680
H	-0.273363	1.218655	2.248516
H	-3.767207	-0.450529	-0.813511
H	4.141258	-0.194321	-0.722816
H	1.012355	5.700272	-1.673611
H	2.718927	5.495598	-1.300117
H	2.028431	4.724291	-2.725425
H	1.982365	-2.679310	1.919224
H	-2.458632	2.333523	2.155832
H	5.782510	-2.100934	0.301656

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	1.729417
F2	C20	1.334798
F3	C20	1.343677
F4	C20	1.336436
O5	C11	1.417383
O5	C10	1.400461
N6	C9	1.395574
N6	C17	1.381803
N6	C19	1.369271
N7	C12	1.390183
N7	C9	1.261566
N8	C23	1.374541
N8	C19	1.294909
C9	C10	1.506513
C10	H25	1.099285
C10	H24	1.093802
C11	C13	1.519284
C11	H26	1.098703
C11	H27	1.092573
C12	C14	1.399583
C12	C15	1.392302
C13	C18	1.521352
C13	H28	1.093879
C13	H29	1.093158
C14	C20	1.497814
C14	C16	1.387952
C15	C21	1.383016
C15	H30	1.081885
C16	C22	1.383587
C16	H31	1.081040
C17	C23	1.354366
C17	H32	1.075024
C18	H35	1.091782
C18	H34	1.091761
C18	H33	1.090095
C19	H36	1.077615
C21	C22	1.384857
C21	H37	1.081450
C23	H38	1.078560

Solvation input


CPCM Dielectric	-0.02334284Eh
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	-1579.97739703	Eh
Nuclear Repulsion	2136.63497791	Eh
Electronic Energy	-3716.61237494	Eh
One Electron Energy	-6414.94028339	Eh
Two Electron Energy	2698.32790845	Eh
Potential Energy	-3154.90143766	Eh
Kinetic Energy	1574.92404063	Eh
Virial Ratio	2.00320864
Dispersion correction	-0.018370867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.03378	-31.06232	-0.02854
y	30.64736	-27.93581	2.71156
z	-3.17591	2.06267	-1.11323
μ [Debye]			7.45083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97739703	Eh
Final Single Point Energy	-1579.9957679
CPCM Dielectric	-0.02334284	Eh
Nuclear Repulsion	2136.63497791	Eh
Dispersion correction	-0.018370867	Eh

Report data

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