triflumizole_E_CONF279_octanol

Title:	triflumizole_E_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211572
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_CONF279_octanol
Cl	-4.777709	1.745117	0.085992
F	-0.602844	-2.449470	1.322739
F	-2.676142	-2.885117	0.967487
F	-1.248815	-3.109657	-0.620618
O	1.971832	1.655830	0.632150
N	2.702915	-1.098191	-0.527202
N	0.470164	-0.792211	-0.807366
N	4.865108	-1.503882	-0.666444
C	1.500746	-0.512991	-0.133971
C	1.549215	0.395348	1.069027
C	2.018329	2.603848	1.684093
C	-0.753091	-0.186379	-0.541305
C	2.180682	3.993008	1.107006
C	-1.810727	-0.913698	0.015185
C	-0.967578	1.141290	-0.903284
C	-3.047020	-0.314928	0.212516
C	2.859324	-2.049535	-1.514451
C	1.007466	4.433909	0.242504
C	3.956461	-0.809753	-0.058148
C	-1.588067	-2.339121	0.418285
C	-2.200584	1.738726	-0.716670
C	-3.232948	1.006064	-0.155873
C	4.191832	-2.287472	-1.573485
H	2.210529	-0.027005	1.836825
H	0.549256	0.438808	1.516662
H	2.848855	2.369484	2.363674
H	1.093651	2.554676	2.276637
H	2.294896	4.677166	1.951959
H	3.114944	4.051599	0.540202
H	-0.163380	1.704163	-1.356310
H	-3.866339	-0.866194	0.651785
H	2.024917	-2.461524	-2.054166
H	0.915610	3.829229	-0.659988
H	0.063149	4.361190	0.788247
H	1.123794	5.472382	-0.073252
H	4.140206	-0.078117	0.712165
H	-2.348454	2.769954	-1.007524
H	4.709009	-2.980673	-2.218198

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	1.729446
F2	C20	1.341968
F3	C20	1.335530
F4	C20	1.337212
O5	C11	1.416857
O5	C10	1.399386
N6	C9	1.393664
N6	C17	1.379920
N6	C19	1.369155
N7	C12	1.390746
N7	C9	1.262349
N8	C23	1.374786
N8	C19	1.295175
C9	C10	1.508189
C10	H24	1.097831
C10	H25	1.096441
C11	C13	1.512995
C11	H27	1.099343
C11	H26	1.098422
C12	C14	1.399024
C12	C15	1.392745
C13	C18	1.522561
C13	H29	1.094324
C13	H28	1.093189
C14	C20	1.497965
C14	C16	1.387763
C15	C21	1.382772
C15	H30	1.081107
C16	C22	1.383943
C16	H31	1.080803
C17	C23	1.354871
C17	H32	1.075761
C18	H34	1.093096
C18	H35	1.091632
C18	H33	1.090214
C19	H36	1.078163
C21	C22	1.384580
C21	H37	1.081616
C23	H38	1.078728

Solvation input


CPCM Dielectric	-0.02237219Eh
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	-1579.97869570	Eh
Nuclear Repulsion	2146.98043139	Eh
Electronic Energy	-3726.95912709	Eh
One Electron Energy	-6435.64592757	Eh
Two Electron Energy	2708.68680048	Eh
Potential Energy	-3154.89947175	Eh
Kinetic Energy	1574.92077605	Eh
Virial Ratio	2.00321154
Dispersion correction	-0.019188540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.93884	-29.39887	-0.46003
y	30.36304	-28.62749	1.73555
z	2.93330	-1.88627	1.04704
μ [Debye]			5.28305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9786957	Eh
Final Single Point Energy	-1579.99788424
CPCM Dielectric	-0.02237219	Eh
Nuclear Repulsion	2146.98043139	Eh
Dispersion correction	-0.019188540	Eh

Report data

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