simeconazole_CONF67_water

Title:	simeconazole_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206592
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF67_water
Si	-3.089221	-0.125523	0.080779
F	1.816261	-4.147716	-0.150000
O	-0.406503	1.510468	1.176046
N	1.835180	2.093884	-0.496439
N	2.160476	3.014926	0.413796
N	3.905344	1.661326	0.013740
C	-1.800671	1.012392	-0.737839
C	-0.387039	1.033244	-0.147167
C	0.491958	1.965537	-1.008405
C	-4.757268	0.451411	-0.583001
C	-3.106154	0.002962	1.958777
C	-2.831629	-1.927258	-0.407717
C	0.217760	-0.357837	-0.126250
C	0.342837	-1.074366	-1.315886
C	0.661858	-0.950472	1.050040
C	0.882133	-2.349552	-1.338791
C	1.201198	-2.230780	1.048290
C	2.878176	1.292166	-0.712404
C	1.299519	-2.908236	-0.146523
C	3.404874	2.717003	0.681043
H	-2.196683	2.036088	-0.725528
H	-1.762315	0.742725	-1.798313
H	0.052773	2.962618	-1.044140
H	0.549136	1.605577	-2.034638
H	-5.572669	-0.168906	-0.205032
H	-4.796681	0.410983	-1.673662
H	-4.969191	1.481462	-0.288155
H	-3.947725	-0.566055	2.361176
H	-3.217304	1.032614	2.302457
H	-2.197149	-0.399716	2.406490
H	-1.938778	-2.358586	0.047366
H	-2.738386	-2.044864	-1.488946
H	-3.685055	-2.530080	-0.087567
H	-0.898247	2.338665	1.190725
H	0.010896	-0.646482	-2.253788
H	0.588477	-0.428414	1.992349
H	0.970483	-2.897695	-2.267230
H	1.541472	-2.686880	1.968680
H	2.855571	0.473867	-1.414526
H	3.981423	3.292191	1.388391

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	1.904034
Si1	C10	1.885693
Si1	C12	1.884471
Si1	C11	1.882464
F2	C19	1.342887
O3	C8	1.406774
O3	H34	0.963295
N4	C9	1.443200
N4	N5	1.335164
N4	C18	1.333129
N5	C20	1.307175
N6	C20	1.345443
N6	C18	1.310968
C7	C8	1.532215
C7	H21	1.097693
C7	H22	1.094896
C8	C9	1.543871
C8	C13	1.517012
C9	H23	1.090106
C9	H24	1.089034
C10	H27	1.092177
C10	H26	1.092121
C10	H25	1.092031
C11	H28	1.092679
C11	H29	1.091171
C11	H30	1.090361
C12	H33	1.092807
C12	H32	1.091596
C12	H31	1.091021
C13	C14	1.394379
C13	C15	1.389999
C14	C16	1.384725
C14	H35	1.083019
C15	C17	1.389273
C15	H36	1.079757
C16	C19	1.381246
C16	H37	1.081788
C17	C19	1.377023
C17	H38	1.082096
C18	H39	1.078471
C20	H40	1.078699

Solvation input


CPCM Dielectric	-0.03508480Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.48759318	Eh
Nuclear Repulsion	1779.03901425	Eh
Electronic Energy	-2953.52660743	Eh
One Electron Energy	-5142.59874782	Eh
Two Electron Energy	2189.07214039	Eh
Potential Energy	-2344.56581916	Eh
Kinetic Energy	1170.07822598	Eh
Virial Ratio	2.00376844
Dispersion correction	-0.022702497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.52798	25.32117	-2.20681
y	5.55333	-5.06163	0.49170
z	-1.01899	-0.51547	-1.53446
μ [Debye]			6.94537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48759318	Eh
Final Single Point Energy	-1174.51029568
CPCM Dielectric	-0.0350848	Eh
Nuclear Repulsion	1779.03901425	Eh
Dispersion correction	-0.022702497	Eh

Report data

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