simeconazole_CONF107_water

Title:	simeconazole_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206631
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_CONF107_water
Si	-3.138842	-0.191975	-0.097299
F	1.947716	-4.076684	0.411624
O	-0.527114	1.704924	0.974801
N	1.792391	2.086738	-0.553179
N	2.051756	3.156319	0.202570
N	3.829584	1.788758	0.148803
C	-1.790160	0.872256	-0.923067
C	-0.422593	0.996357	-0.239533
C	0.490861	1.854367	-1.131911
C	-2.776803	-2.036382	-0.192776
C	-4.719011	0.181425	-1.049956
C	-3.382683	0.267955	1.718239
C	0.215693	-0.372267	-0.041940
C	0.359704	-1.235495	-1.128512
C	0.690164	-0.787696	1.196159
C	0.944075	-2.482333	-0.988417
C	1.270807	-2.039959	1.360644
C	2.854986	1.280742	-0.565561
C	1.385751	-2.865487	0.263562
C	3.278698	2.933561	0.593801
H	-2.202969	1.879709	-1.051314
H	-1.668558	0.481277	-1.938638
H	0.030836	2.823625	-1.317907
H	0.626746	1.368926	-2.096806
H	-2.574284	-2.363134	-1.214129
H	-3.641461	-2.601635	0.164491
H	-1.922621	-2.324128	0.422061
H	-5.562049	-0.396829	-0.666264
H	-4.611011	-0.064043	-2.108842
H	-4.989834	1.237369	-0.986019
H	-3.538571	1.338275	1.865960
H	-2.555277	-0.049507	2.358703
H	-4.269658	-0.238096	2.105851
H	-1.181346	1.278866	1.538637
H	0.010002	-0.944584	-2.111401
H	0.618926	-0.139563	2.058468
H	1.050121	-3.144309	-1.837823
H	1.633405	-2.358733	2.329150
H	2.885397	0.355038	-1.118362
H	3.804531	3.633156	1.224585

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	1.906154
Si1	C12	1.888696
Si1	C11	1.882529
Si1	C10	1.882027
F2	C19	1.343401
O3	C8	1.409822
O3	H34	0.963045
N4	C9	1.443228
N4	N5	1.335077
N4	C18	1.333751
N5	C20	1.306931
N6	C20	1.346132
N6	C18	1.310816
C7	C8	1.533903
C7	H21	1.096276
C7	H22	1.095005
C8	C9	1.538479
C8	C13	1.523018
C9	H23	1.088889
C9	H24	1.088641
C10	H26	1.093062
C10	H25	1.091303
C10	H27	1.091077
C11	H29	1.092318
C11	H30	1.091994
C11	H28	1.091930
C12	H32	1.093424
C12	H33	1.092271
C12	H31	1.091654
C13	C14	1.395185
C13	C15	1.389458
C14	C16	1.384096
C14	H35	1.083047
C15	C17	1.390095
C15	H36	1.081077
C16	C19	1.381787
C16	H37	1.082104
C17	C19	1.377787
C17	H38	1.082173
C18	H39	1.078630
C20	H40	1.078806

Solvation input


CPCM Dielectric	-0.03532784Eh
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	-1174.48769353	Eh
Nuclear Repulsion	1775.48449573	Eh
Electronic Energy	-2949.97218925	Eh
One Electron Energy	-5135.23942813	Eh
Two Electron Energy	2185.26723888	Eh
Potential Energy	-2344.54564151	Eh
Kinetic Energy	1170.05794798	Eh
Virial Ratio	2.00378592
Dispersion correction	-0.022465434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.93823	25.59923	-2.33900
y	3.54876	-4.41813	-0.86937
z	-2.71000	1.45907	-1.25093
μ [Debye]			7.09501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48769353	Eh
Final Single Point Energy	-1174.51015896
CPCM Dielectric	-0.03532784	Eh
Nuclear Repulsion	1775.48449573	Eh
Dispersion correction	-0.022465434	Eh

Report data

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