simeconazole_CONF53_water

Title:	simeconazole_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206601
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_CONF53_water
Si	-2.506447	0.422870	0.302821
F	0.682402	-5.210434	-1.017562
O	0.495962	0.485398	1.510851
N	1.885859	2.319177	-0.175466
N	1.382723	3.316488	-0.911738
N	2.327381	4.124245	0.957538
C	-0.835746	0.918732	-0.464359
C	0.440306	0.304918	0.112316
C	1.714769	0.926715	-0.515009
C	-2.680350	1.121179	2.046573
C	-2.802962	-1.436091	0.326316
C	-3.806123	1.241185	-0.791675
C	0.506661	-1.186427	-0.169527
C	0.662794	-2.121157	0.847943
C	0.428928	-1.646258	-1.482729
C	0.721831	-3.480546	0.569531
C	0.488393	-2.997993	-1.780811
C	2.434559	2.817613	0.933026
C	0.629989	-3.896163	-0.741607
C	1.677014	4.369466	-0.193119
H	-0.782461	2.012052	-0.393968
H	-0.888732	0.716861	-1.537858
H	1.695888	0.844760	-1.600191
H	2.595282	0.392859	-0.157245
H	-2.061051	0.598496	2.776272
H	-3.715689	1.039023	2.384791
H	-2.416055	2.180544	2.082729
H	-2.619471	-1.892680	-0.647760
H	-3.843018	-1.640830	0.591925
H	-2.173653	-1.950386	1.052597
H	-4.813553	1.066340	-0.408215
H	-3.774644	0.858277	-1.813702
H	-3.661241	2.322197	-0.844109
H	0.125537	1.345350	1.735730
H	0.730804	-1.810811	1.879780
H	0.313862	-0.950873	-2.304442
H	0.835667	-4.200822	1.368917
H	0.423532	-3.341267	-2.804568
H	2.916047	2.202171	1.675461
H	1.410652	5.362678	-0.518499

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	1.904123
Si1	C10	1.886412
Si1	C12	1.885926
Si1	C11	1.882607
F2	C19	1.343952
O3	C8	1.411230
O3	H34	0.962966
N4	C9	1.443437
N4	N5	1.337861
N4	C18	1.333516
N5	C20	1.308351
N6	C20	1.344292
N6	C18	1.311249
C7	C8	1.528931
C7	H21	1.096879
C7	H22	1.093599
C8	C9	1.550621
C8	C13	1.519193
C9	H24	1.090092
C9	H23	1.088436
C10	H27	1.092435
C10	H26	1.092276
C10	H25	1.090500
C11	H29	1.092787
C11	H28	1.091314
C11	H30	1.089960
C12	H31	1.092029
C12	H33	1.091937
C12	H32	1.091856
C13	C15	1.393552
C13	C14	1.390447
C14	C16	1.388862
C14	H35	1.079642
C15	C17	1.385488
C15	H36	1.082595
C16	C19	1.378497
C16	H37	1.082023
C17	C19	1.380834
C17	H38	1.081722
C18	H39	1.077873
C20	H40	1.078560

Solvation input


CPCM Dielectric	-0.02810236Eh
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	-1174.48693021	Eh
Nuclear Repulsion	1749.05749638	Eh
Electronic Energy	-2923.54442659	Eh
One Electron Energy	-5082.25282847	Eh
Two Electron Energy	2158.70840188	Eh
Potential Energy	-2344.54235790	Eh
Kinetic Energy	1170.05542769	Eh
Virial Ratio	2.00378743
Dispersion correction	-0.021545270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.17731	18.77050	-0.40682
y	9.59517	-10.03351	-0.43834
z	3.40539	-3.68309	-0.27770
μ [Debye]			1.67597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48693021	Eh
Final Single Point Energy	-1174.50847548
CPCM Dielectric	-0.02810236	Eh
Nuclear Repulsion	1749.05749638	Eh
Dispersion correction	-0.021545270	Eh

Report data

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