triflumizole_E_CONF144_octanol

Title:	triflumizole_E_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211642
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_CONF144_octanol
Cl	-4.404209	2.050937	0.855560
F	-0.848109	-2.721882	-0.204096
F	-2.291806	-1.951282	-1.594728
F	-0.222235	-1.420846	-1.795503
O	1.041815	1.303206	-1.133822
N	2.950126	-1.340733	0.545020
N	0.817615	-0.687106	0.935112
N	4.146250	-2.872778	1.584996
C	1.854342	-0.521605	0.243155
C	2.090776	0.425113	-0.915490
C	1.208497	2.576820	-0.535087
C	-0.385751	-0.010022	0.834051
C	0.051878	3.467583	-0.927831
C	-1.417773	-0.449567	-0.005546
C	-0.649623	1.034496	1.718991
C	-2.650057	0.189775	0.001677
C	4.161788	-1.412057	-0.114966
C	-0.036344	3.735160	-2.422969
C	3.008465	-2.253280	1.562939
C	-1.197656	-1.630403	-0.898044
C	-1.874252	1.674034	1.726889
C	-2.867509	1.253330	0.858076
C	4.875436	-2.358963	0.541097
H	2.237673	-0.181992	-1.815142
H	3.036453	0.953704	-0.741877
H	2.155659	3.022664	-0.868547
H	1.264235	2.492266	0.557222
H	-0.882628	3.030994	-0.565922
H	0.177365	4.410799	-0.389849
H	0.120427	1.345664	2.412318
H	-3.445626	-0.136719	-0.653292
H	4.410306	-0.810207	-0.971499
H	0.890402	4.169448	-2.804538
H	-0.234454	2.824764	-2.988885
H	-0.840576	4.437944	-2.644639
H	2.186583	-2.401680	2.243703
H	-2.048644	2.492995	2.411610
H	5.874148	-2.700735	0.319678

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	1.731367
F2	C20	1.339803
F3	C20	1.336225
F4	C20	1.341936
O5	C11	1.417166
O5	C10	1.385293
N6	C9	1.401012
N6	C17	1.381591
N6	C19	1.368322
N7	C12	1.384466
N7	C9	1.257377
N8	C23	1.373114
N8	C19	1.295692
C9	C10	1.514805
C10	H25	1.097203
C10	H24	1.095230
C11	C13	1.511778
C11	H26	1.098676
C11	H27	1.096994
C12	C14	1.401140
C12	C15	1.394190
C13	C18	1.521453
C13	H28	1.093110
C13	H29	1.093082
C14	C20	1.496455
C14	C16	1.388285
C15	C21	1.381589
C15	H30	1.081899
C16	C22	1.382698
C16	H31	1.080978
C17	C23	1.355117
C17	H32	1.075934
C18	H33	1.092272
C18	H35	1.090794
C18	H34	1.090105
C19	H36	1.077475
C21	C22	1.385059
C21	H37	1.081643
C23	H38	1.078545

Solvation input


CPCM Dielectric	-0.02523035Eh
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	-1579.97618930	Eh
Nuclear Repulsion	2205.24352513	Eh
Electronic Energy	-3785.21971443	Eh
One Electron Energy	-6552.56406769	Eh
Two Electron Energy	2767.34435325	Eh
Potential Energy	-3154.89582349	Eh
Kinetic Energy	1574.91963419	Eh
Virial Ratio	2.00321068
Dispersion correction	-0.020791952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.16206	-22.08781	1.07425
y	24.38840	-21.89201	2.49638
z	-3.92475	3.39271	-0.53204
μ [Debye]			7.03900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9761893	Eh
Final Single Point Energy	-1579.99698125
CPCM Dielectric	-0.02523035	Eh
Nuclear Repulsion	2205.24352513	Eh
Dispersion correction	-0.020791952	Eh

Report data

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