triflumizole_E_CONF82_octanol

Title:	triflumizole_E_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211503
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_CONF82_octanol
Cl	-4.744614	1.799997	-0.235412
F	-1.841524	-1.778727	2.069890
F	-0.779973	-2.678468	0.433889
F	0.186504	-1.207129	1.664079
O	0.960331	1.643327	0.293474
N	2.736356	-1.141511	-1.199966
N	0.524245	-0.665429	-1.191957
N	4.782497	-1.935201	-1.417265
C	1.670190	-0.321420	-0.807622
C	2.071507	0.854476	0.046592
C	1.252071	2.906408	0.859145
C	-0.678623	-0.037926	-0.912595
C	1.675919	2.853150	2.316652
C	-1.473353	-0.447724	0.163279
C	-1.185647	0.914064	-1.794190
C	-2.721723	0.124865	0.372616
C	2.631152	-2.299248	-1.942641
C	0.640718	2.209950	3.225359
C	4.065227	-0.979478	-0.916297
C	-0.980991	-1.522819	1.080231
C	-2.427330	1.481738	-1.591341
C	-3.186970	1.089410	-0.500060
C	3.897779	-2.764590	-2.063369
H	2.853535	1.415932	-0.485701
H	2.535574	0.466236	0.964188
H	0.330900	3.485649	0.763450
H	2.020054	3.418780	0.263395
H	2.638826	2.343579	2.419708
H	1.855570	3.885191	2.630956
H	-0.591781	1.214763	-2.646909
H	-3.336401	-0.177457	1.208675
H	1.686746	-2.669550	-2.300025
H	-0.311940	2.741949	3.179271
H	0.448297	1.172216	2.954025
H	0.970868	2.220411	4.264921
H	4.446537	-0.150618	-0.341564
H	-2.796766	2.227484	-2.282171
H	4.226469	-3.653876	-2.577650

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	1.732405
F2	C20	1.336200
F3	C20	1.339287
F4	C20	1.342976
O5	C11	1.414380
O5	C10	1.384900
N6	C9	1.401140
N6	C17	1.379489
N6	C19	1.368437
N7	C12	1.385170
N7	C9	1.256680
N8	C23	1.374068
N8	C19	1.295705
C9	C10	1.507802
C10	H24	1.100062
C10	H25	1.099123
C11	C13	1.518819
C11	H27	1.098745
C11	H26	1.092352
C12	C14	1.398941
C12	C15	1.393043
C13	C18	1.520229
C13	H28	1.094291
C13	H29	1.093696
C14	C20	1.496346
C14	C16	1.389283
C15	C21	1.380282
C15	H30	1.081770
C16	C22	1.381436
C16	H31	1.080843
C17	C23	1.354792
C17	H32	1.075523
C18	H33	1.092110
C18	H35	1.090778
C18	H34	1.089743
C19	H36	1.078297
C21	C22	1.386315
C21	H37	1.081604
C23	H38	1.078588

Solvation input


CPCM Dielectric	-0.02371589Eh
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	-1579.97516726	Eh
Nuclear Repulsion	2195.11866037	Eh
Electronic Energy	-3775.09382763	Eh
One Electron Energy	-6532.49099252	Eh
Two Electron Energy	2757.39716489	Eh
Potential Energy	-3154.90454840	Eh
Kinetic Energy	1574.92938113	Eh
Virial Ratio	2.00320382
Dispersion correction	-0.019784382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.79103	-24.30244	0.48859
y	19.75582	-17.60941	2.14641
z	3.93783	-3.92743	0.01039
μ [Debye]			5.59536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97516726	Eh
Final Single Point Energy	-1579.99495164
CPCM Dielectric	-0.02371589	Eh
Nuclear Repulsion	2195.11866037	Eh
Dispersion correction	-0.019784382	Eh

Report data

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