flusilazole_CONF1_water

Title:	flusilazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437290
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_CONF1_water
Si	0.365348	0.582257	1.270239
F	5.585377	-1.007130	-1.209868
F	-4.158221	-2.948305	-0.452005
N	-1.156601	2.274749	-0.370600
N	-0.871930	1.717308	-1.546277
N	-3.048311	2.241445	-1.443680
C	-0.179125	2.330671	0.690963
C	1.993108	0.088979	0.479030
C	-1.016078	-0.579613	0.757155
C	0.543177	0.640237	3.134379
C	2.220352	0.234717	-0.893417
C	-0.824010	-1.620715	-0.151014
C	3.026119	-0.438984	1.257253
C	-2.308400	-0.369673	1.246820
C	3.425903	-0.132713	-1.472356
C	-1.874042	-2.429421	-0.562686
C	4.241664	-0.812615	0.700634
C	-3.375420	-1.160028	0.846903
C	-2.453218	2.566412	-0.317344
C	4.415065	-0.651035	-0.658902
C	-3.132762	-2.176847	-0.055503
C	-2.033285	1.722493	-2.153261
H	-0.633729	2.864721	1.526448
H	0.672678	2.932251	0.369606
H	1.280606	1.383410	3.443712
H	-0.406035	0.912174	3.600488
H	0.843511	-0.322100	3.551416
H	1.446362	0.645729	-1.530438
H	0.161192	-1.814907	-0.557220
H	2.897769	-0.566079	2.325072
H	-2.504630	0.424658	1.958686
H	3.594458	-0.017023	-2.535065
H	-1.717261	-3.235024	-1.268070
H	5.036017	-1.217733	1.313571
H	-4.374077	-0.987204	1.226095
H	-2.916147	3.021814	0.543832
H	-2.148131	1.340450	-3.155594

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	1.920667
Si1	C10	1.873500
Si1	C8	1.875883
Si1	C9	1.876575
F2	C20	1.341640
F3	C21	1.343104
N4	C19	1.330082
N4	N5	1.331914
N4	C7	1.444127
N5	C22	1.310421
N6	C22	1.342793
N6	C19	1.314676
C7	H24	1.091209
C7	H23	1.090830
C8	C11	1.398746
C8	C13	1.396957
C9	C14	1.397835
C9	C12	1.394831
C10	H26	1.091884
C10	H25	1.091693
C10	H27	1.090969
C11	H28	1.083415
C11	C15	1.386913
C12	C16	1.387821
C12	H29	1.083207
C13	C17	1.388155
C13	H30	1.082989
C14	H31	1.084537
C14	C18	1.386768
C15	H32	1.082195
C15	C20	1.381596
C16	C21	1.380364
C16	H33	1.082194
C17	H34	1.082039
C17	C20	1.380041
C18	C21	1.380993
C18	H35	1.082114
C19	H36	1.078572
C22	H37	1.078804

Solvation input


CPCM Dielectric	-0.02928087Eh
Parameters:
Epsilon	78.3550
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	-1272.29111604	Eh
Nuclear Repulsion	1895.07880344	Eh
Electronic Energy	-3167.36991948	Eh
One Electron Energy	-5508.71033340	Eh
Two Electron Energy	2341.34041392	Eh
Potential Energy	-2540.00304069	Eh
Kinetic Energy	1267.71192465	Eh
Virial Ratio	2.00361217
Dispersion correction	-0.019453672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19783	0.92145	0.72362
y	8.68245	-7.79210	0.89035
z	11.51011	-9.39589	2.11422
μ [Debye]			6.11420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29111604	Eh
Final Single Point Energy	-1272.31056972
CPCM Dielectric	-0.02928087	Eh
Nuclear Repulsion	1895.07880344	Eh
Dispersion correction	-0.019453672	Eh

Report data

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