simeconazole_CONF105_water

Title:	simeconazole_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206633
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_CONF105_water
Si	-3.151283	-0.090017	0.083401
F	1.874359	-4.095574	-0.369232
O	-0.397257	1.552509	1.282077
N	1.831963	2.073773	-0.359816
N	2.218356	3.005044	0.515739
N	3.894837	1.570405	0.112964
C	-1.832992	1.101195	-0.615672
C	-0.414031	1.045499	-0.033413
C	0.477128	1.997233	-0.851236
C	-2.895734	-0.476457	1.913958
C	-3.173311	-1.714280	-0.869631
C	-4.812600	0.770580	-0.129599
C	0.175573	-0.357296	-0.099329
C	0.145480	-1.074229	-1.294877
C	0.809746	-0.932118	0.996684
C	0.716512	-2.331866	-1.397855
C	1.379839	-2.196192	0.917422
C	2.837120	1.225851	-0.580140
C	1.322978	-2.873946	-0.281243
C	3.455161	2.663026	0.762536
H	-2.202263	2.125455	-0.497093
H	-1.805045	0.933489	-1.697001
H	0.061540	3.003741	-0.838202
H	0.506787	1.669951	-1.888984
H	-2.939667	0.407173	2.555004
H	-1.959183	-1.002809	2.111114
H	-3.695965	-1.139452	2.251235
H	-2.298121	-2.329848	-0.659461
H	-3.207966	-1.548944	-1.948349
H	-4.056503	-2.298789	-0.601888
H	-5.633988	0.136195	0.209987
H	-5.005365	1.020799	-1.174903
H	-4.858007	1.699566	0.442224
H	-1.008450	1.041212	1.823412
H	-0.327556	-0.656421	-2.174644
H	0.875369	-0.399856	1.935342
H	0.686332	-2.879290	-2.330494
H	1.866144	-2.637568	1.777298
H	2.765104	0.392725	-1.260871
H	4.071497	3.232686	1.439950

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	1.909340
Si1	C10	1.888274
Si1	C11	1.883344
Si1	C12	1.883075
F2	C19	1.343182
O3	C8	1.409913
O3	H34	0.963341
N4	C9	1.443236
N4	N5	1.335351
N4	C18	1.333362
N5	C20	1.306741
N6	C20	1.345020
N6	C18	1.310678
C7	C8	1.534789
C7	H21	1.095231
C7	H22	1.094614
C8	C9	1.539089
C8	C13	1.523093
C9	H23	1.089009
C9	H24	1.088538
C10	H27	1.092560
C10	H25	1.092553
C10	H26	1.092266
C11	H30	1.092413
C11	H29	1.091865
C11	H28	1.090437
C12	H31	1.091990
C12	H32	1.091984
C12	H33	1.091814
C13	C14	1.394358
C13	C15	1.390626
C14	C16	1.385039
C14	H35	1.082736
C15	C17	1.388946
C15	H36	1.081059
C16	C19	1.381475
C16	H37	1.081850
C17	C19	1.378180
C17	H38	1.081985
C18	H39	1.078276
C20	H40	1.078551

Solvation input


CPCM Dielectric	-0.03458656Eh
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	-1174.48697494	Eh
Nuclear Repulsion	1777.16068341	Eh
Electronic Energy	-2951.64765835	Eh
One Electron Energy	-5138.54587660	Eh
Two Electron Energy	2186.89821825	Eh
Potential Energy	-2344.55333917	Eh
Kinetic Energy	1170.06636423	Eh
Virial Ratio	2.00377809
Dispersion correction	-0.022533492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.05952	25.61559	-2.44393
y	4.54879	-5.15347	-0.60468
z	-0.15478	-0.98790	-1.14267
μ [Debye]			7.02757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48697494	Eh
Final Single Point Energy	-1174.50950844
CPCM Dielectric	-0.03458656	Eh
Nuclear Repulsion	1777.16068341	Eh
Dispersion correction	-0.022533492	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License