flusilazole_CONF4_octanol

Title:	flusilazole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437301
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_CONF4_octanol
Si	0.415657	0.689096	0.704346
F	5.854427	-1.528540	-0.497042
F	-3.952840	-3.192727	-0.603559
N	-1.340413	2.431237	-0.537889
N	-1.966081	2.926597	0.529021
N	-3.430796	2.528281	-1.114191
C	0.073276	2.131671	-0.504776
C	2.110603	-0.005821	0.294542
C	-0.913845	-0.583804	0.347047
C	0.343635	1.252579	2.487916
C	2.469799	-1.292697	0.706104
C	-0.786085	-1.484205	-0.713449
C	3.066600	0.747188	-0.390902
C	-2.105743	-0.598004	1.075029
C	3.727086	-1.816626	0.445431
C	-1.801441	-2.370338	-1.041722
C	4.331956	0.245888	-0.662827
C	-3.137676	-1.471277	0.763094
C	-2.223086	2.188090	-1.505841
C	4.635987	-1.031664	-0.237554
C	-2.962246	-2.342570	-0.293475
C	-3.216584	2.973493	0.135407
H	0.622601	3.041312	-0.255117
H	0.370695	1.846725	-1.515222
H	1.145235	1.963692	2.698345
H	-0.598731	1.744113	2.730263
H	0.470011	0.408134	3.168676
H	1.759284	-1.914000	1.239343
H	0.122291	-1.506291	-1.304626
H	2.839825	1.751314	-0.729398
H	-2.249001	0.082436	1.905732
H	3.994469	-2.815304	0.765897
H	-1.692541	-3.067010	-1.862983
H	5.064892	0.837542	-1.195950
H	-4.059479	-1.473424	1.330344
H	-1.947312	1.773430	-2.462681
H	-4.001077	3.346801	0.775569

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	1.913171
Si1	C10	1.871850
Si1	C8	1.877150
Si1	C9	1.874970
F2	C20	1.341199
F3	C21	1.341714
N4	C7	1.445459
N4	C19	1.332352
N4	N5	1.332343
N5	C22	1.311827
N6	C22	1.343725
N6	C19	1.314414
C7	H23	1.091574
C7	H24	1.091171
C8	C11	1.398018
C8	C13	1.396706
C9	C14	1.396703
C9	C12	1.397031
C10	H27	1.092013
C10	H25	1.092028
C10	H26	1.090134
C11	C15	1.386803
C11	H28	1.084063
C12	C16	1.387063
C12	H29	1.084032
C13	H30	1.083640
C13	C17	1.387938
C14	H31	1.083323
C14	C18	1.387370
C15	H32	1.082382
C15	C20	1.381570
C16	C21	1.381345
C16	H33	1.082442
C17	C20	1.380374
C17	H34	1.082345
C18	C21	1.380676
C18	H35	1.082358
C19	H36	1.078674
C22	H37	1.079164

Solvation input


CPCM Dielectric	-0.02545785Eh
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	-1272.30290182	Eh
Nuclear Repulsion	1870.48539969	Eh
Electronic Energy	-3142.78830151	Eh
One Electron Energy	-5459.02389519	Eh
Two Electron Energy	2316.23559367	Eh
Potential Energy	-2539.98544042	Eh
Kinetic Energy	1267.68253860	Eh
Virial Ratio	2.00364473
Dispersion correction	-0.018785878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04411	1.52010	1.47599
y	9.84626	-9.76131	0.08496
z	5.96053	-6.02251	-0.06198
μ [Debye]			3.76117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30290182	Eh
Final Single Point Energy	-1272.3216877
CPCM Dielectric	-0.02545785	Eh
Nuclear Repulsion	1870.48539969	Eh
Dispersion correction	-0.018785878	Eh

Report data

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