flusilazole_CONF63_octanol

Title:	flusilazole_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209083
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF63_octanol
Si	-0.516855	0.383633	0.630639
F	5.109957	-0.686456	-1.118514
F	-3.628800	-4.736561	0.842121
N	-0.741525	2.791039	-0.812416
N	0.016735	3.010693	-1.885154
N	0.040450	4.798273	-0.540234
C	-1.414018	1.524402	-0.608399
C	1.242207	0.082133	0.063343
C	-1.482975	-1.226752	0.665043
C	-0.529277	1.170318	2.332868
C	2.253550	-0.140283	1.001584
C	-0.868228	-2.459422	0.438579
C	1.587725	0.040042	-1.289871
C	-2.851857	-1.223601	0.950738
C	3.560347	-0.402635	0.616924
C	-1.580554	-3.649526	0.497219
C	2.887952	-0.216844	-1.699011
C	-3.586007	-2.398506	1.009495
C	-0.716470	3.860762	-0.016258
C	3.850335	-0.435522	-0.732630
C	-2.929880	-3.593243	0.782464
C	0.464195	4.225570	-1.680488
H	-1.514177	1.044672	-1.581931
H	-2.432142	1.721250	-0.265101
H	-1.544167	1.438112	2.634452
H	-0.148202	0.478508	3.086898
H	0.082386	2.072958	2.382371
H	2.032925	-0.112085	2.062107
H	0.190397	-2.507638	0.212826
H	0.841230	0.214298	-2.054464
H	-3.373267	-0.291260	1.137072
H	4.335702	-0.575535	1.352015
H	-1.094475	-4.601122	0.324342
H	3.148444	-0.243707	-2.749214
H	-4.645696	-2.386184	1.229568
H	-1.261954	3.917042	0.913143
H	1.116625	4.717661	-2.385225

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.908264
Si1	C9	1.878273
Si1	C10	1.875263
Si1	C8	1.872706
F2	C20	1.341090
F3	C21	1.341352
N4	C7	1.448530
N4	C19	1.333718
N4	N5	1.331906
N5	C22	1.310738
N6	C22	1.344518
N6	C19	1.313928
C7	H24	1.092327
C7	H23	1.089925
C8	C11	1.397347
C8	C13	1.397262
C9	C14	1.398381
C9	C12	1.395950
C10	H25	1.092094
C10	H26	1.091962
C10	H27	1.091486
C11	C15	1.387267
C11	H28	1.083596
C12	C16	1.388234
C12	H29	1.083502
C13	C17	1.387075
C13	H30	1.082692
C14	C18	1.386662
C14	H31	1.084365
C15	C20	1.380750
C15	H32	1.082326
C16	C21	1.380295
C16	H33	1.082448
C17	C20	1.381265
C17	H34	1.082360
C18	C21	1.381826
C18	H35	1.082370
C19	H36	1.079123
C22	H37	1.079107

Solvation input


CPCM Dielectric	-0.02642422Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.30201906	Eh
Nuclear Repulsion	1846.60081804	Eh
Electronic Energy	-3118.90283710	Eh
One Electron Energy	-5411.12452955	Eh
Two Electron Energy	2292.22169245	Eh
Potential Energy	-2539.97993831	Eh
Kinetic Energy	1267.67791925	Eh
Virial Ratio	2.00364769
Dispersion correction	-0.017881611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.28672	4.12253	-1.16419
y	9.53097	-10.20912	-0.67814
z	6.05527	-5.04860	1.00667
μ [Debye]			4.27490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30201906	Eh
Final Single Point Energy	-1272.31990067
CPCM Dielectric	-0.02642422	Eh
Nuclear Repulsion	1846.60081804	Eh
Dispersion correction	-0.017881611	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License