flusilazole_CONF18_octanol

Title:	flusilazole_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437312
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF18_octanol
Si	-0.616352	0.391352	0.736619
F	4.980836	-0.449189	-1.244337
F	-3.728749	-4.729808	0.590197
N	-0.516423	2.717036	-0.799239
N	-0.295351	3.660379	0.116586
N	0.957890	4.032185	-1.699306
C	-1.391061	1.597588	-0.529368
C	1.143379	0.085797	0.154110
C	-1.612288	-1.197097	0.682577
C	-0.623619	1.131641	2.454972
C	1.493717	-1.051145	-0.576526
C	-2.086470	-1.725894	-0.521595
C	2.142045	1.032544	0.401177
C	-1.884979	-1.907774	1.854166
C	2.783271	-1.243728	-1.052093
C	-2.800553	-2.914282	-0.565894
C	3.437166	0.864373	-0.065422
C	-2.595901	-3.099105	1.836128
C	0.241757	2.943356	-1.871393
C	3.731284	-0.275638	-0.787574
C	-3.039978	-3.579839	0.620326
C	0.591865	4.429685	-0.468952
H	-1.568099	1.088756	-1.477816
H	-2.357998	1.975278	-0.192290
H	-1.641494	1.256296	2.829970
H	-0.077983	0.509579	3.166602
H	-0.158624	2.118212	2.459788
H	0.756377	-1.817648	-0.783974
H	-1.903246	-1.214671	-1.459471
H	1.923320	1.927796	0.971672
H	-1.541311	-1.537191	2.812469
H	3.044079	-2.130681	-1.614955
H	-3.163593	-3.313143	-1.504289
H	4.201550	1.605465	0.129629
H	-2.800590	-3.641271	2.750260
H	0.237491	2.303200	-2.739571
H	0.982458	5.313470	0.011631

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	C9	1.875628
Si1	C10	1.871047
Si1	C7	1.912564
Si1	C8	1.878652
F2	C20	1.341690
F3	C21	1.340799
N4	N5	1.333231
N4	C7	1.446024
N4	C19	1.332506
N5	C22	1.312189
N6	C22	1.343783
N6	C19	1.314538
C7	H24	1.091439
C7	H23	1.090782
C8	C13	1.398108
C8	C11	1.396139
C9	C14	1.397155
C9	C12	1.398036
C10	H25	1.091894
C10	H27	1.090672
C10	H26	1.091374
C11	H28	1.083620
C11	C15	1.387877
C12	H29	1.083758
C12	C16	1.387135
C13	H30	1.083873
C13	C17	1.386843
C14	H31	1.083413
C14	C18	1.387445
C15	C20	1.380542
C15	H32	1.082368
C16	C21	1.381090
C16	H33	1.082346
C17	C20	1.381171
C17	H34	1.082379
C18	C21	1.380755
C18	H35	1.082349
C19	H36	1.078680
C22	H37	1.079166

Solvation input


CPCM Dielectric	-0.02534540Eh
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	-1272.30312547	Eh
Nuclear Repulsion	1864.81793865	Eh
Electronic Energy	-3137.12106412	Eh
One Electron Energy	-5447.57767080	Eh
Two Electron Energy	2310.45660668	Eh
Potential Energy	-2539.98230444	Eh
Kinetic Energy	1267.67917897	Eh
Virial Ratio	2.00364757
Dispersion correction	-0.018650104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89300	3.73751	-1.15550
y	8.85095	-9.75353	-0.90258
z	5.61435	-5.41928	0.19507
μ [Debye]			3.75969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30312547	Eh
Final Single Point Energy	-1272.32177557
CPCM Dielectric	-0.0253454	Eh
Nuclear Repulsion	1864.81793865	Eh
Dispersion correction	-0.018650104	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License