simeconazole_CONF144_water

Title:	simeconazole_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206627
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_CONF144_water
Si	-2.411102	0.208445	-0.167409
F	0.605800	-5.215957	0.241077
O	0.277846	0.939376	1.611215
N	1.860746	2.380705	-0.392927
N	1.662579	2.932253	-1.594498
N	1.791161	4.521991	-0.017943
C	-0.675314	0.898210	-0.535790
C	0.497136	0.421015	0.319240
C	1.850432	0.950236	-0.207872
C	-2.629605	-1.523459	-0.879505
C	-3.588296	1.383974	-1.057845
C	-2.862781	0.180637	1.660205
C	0.561877	-1.101267	0.320349
C	0.824653	-1.793859	-0.861580
C	0.314111	-1.838924	1.472908
C	0.843745	-3.178063	-0.899224
C	0.326000	-3.227927	1.456129
C	1.923655	3.338542	0.532348
C	0.591438	-3.873120	0.267389
C	1.630344	4.209596	-1.317079
H	-0.741188	1.990227	-0.475289
H	-0.473266	0.677002	-1.588593
H	2.103083	0.506453	-1.167307
H	2.646871	0.681851	0.489430
H	-3.681580	-1.817259	-0.846214
H	-2.064962	-2.275287	-0.325827
H	-2.310259	-1.574887	-1.922235
H	-3.533361	2.392531	-0.641792
H	-4.625721	1.053599	-0.974194
H	-3.355089	1.459280	-2.122257
H	-2.712913	1.148184	2.139727
H	-2.290010	-0.560036	2.219331
H	-3.918485	-0.078610	1.770459
H	1.019158	0.700096	2.180478
H	1.005702	-1.259376	-1.785588
H	0.092875	-1.343334	2.407822
H	1.046221	-3.705351	-1.822021
H	0.129644	-3.793361	2.357562
H	2.090164	3.141583	1.578724
H	1.494498	4.950533	-2.089251

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	1.903796
Si1	C11	1.886937
Si1	C10	1.885289
Si1	C12	1.882806
F2	C19	1.343172
O3	C8	1.409250
O3	H34	0.964810
N4	C9	1.442426
N4	N5	1.336880
N4	C18	1.333245
N5	C20	1.307519
N6	C20	1.345811
N6	C18	1.311841
C7	C8	1.527557
C7	H21	1.095674
C7	H22	1.094601
C8	C9	1.545746
C8	C13	1.523658
C9	H24	1.092051
C9	H23	1.086872
C10	H25	1.092739
C10	H27	1.091747
C10	H26	1.091158
C11	H28	1.092385
C11	H30	1.092259
C11	H29	1.091969
C12	H33	1.092646
C12	H32	1.090543
C12	H31	1.090206
C13	C14	1.394880
C13	C15	1.390654
C14	C16	1.384847
C14	H35	1.082701
C15	C17	1.389155
C15	H36	1.081027
C16	C19	1.381213
C16	H37	1.081935
C17	C19	1.378345
C17	H38	1.082059
C18	H39	1.077692
C20	H40	1.078745

Solvation input


CPCM Dielectric	-0.03366619Eh
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	-1174.48734645	Eh
Nuclear Repulsion	1758.80383072	Eh
Electronic Energy	-2933.29117718	Eh
One Electron Energy	-5101.91880345	Eh
Two Electron Energy	2168.62762627	Eh
Potential Energy	-2344.53571314	Eh
Kinetic Energy	1170.04836669	Eh
Virial Ratio	2.00379384
Dispersion correction	-0.022071030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.33558	17.96611	0.63053
y	7.04391	-8.29268	-1.24877
z	-0.79109	1.38989	0.59880
μ [Debye]			3.86784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48734645	Eh
Final Single Point Energy	-1174.50941748
CPCM Dielectric	-0.03366619	Eh
Nuclear Repulsion	1758.80383072	Eh
Dispersion correction	-0.022071030	Eh

Report data

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