simeconazole_CONF55_water

Title:	simeconazole_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206599
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_CONF55_water
Si	-2.506476	0.394953	0.240029
F	0.638201	-5.224121	-0.780375
O	0.505250	0.567261	1.528480
N	1.900575	2.327080	-0.242589
N	1.421323	3.275457	-1.053842
N	2.336471	4.199994	0.774857
C	-0.820997	0.932111	-0.463730
C	0.450259	0.331346	0.138270
C	1.731174	0.918249	-0.505917
C	-2.702241	0.947677	2.031610
C	-2.810246	-1.457462	0.106204
C	-3.779263	1.299415	-0.815863
C	0.505673	-1.169889	-0.087045
C	0.430983	-1.678325	-1.382589
C	0.639762	-2.067242	0.967087
C	0.475257	-3.041247	-1.628002
C	0.683764	-3.436999	0.741328
C	2.433216	2.893734	0.840634
C	0.598335	-3.900123	-0.554208
C	1.710037	4.372642	-0.402915
H	-0.785775	2.024830	-0.372652
H	-0.840454	0.750443	-1.542283
H	1.727517	0.778504	-1.585151
H	2.605790	0.401586	-0.109824
H	-2.081840	0.369969	2.717864
H	-3.738963	0.828247	2.354256
H	-2.447262	2.002200	2.159837
H	-2.162879	-2.036520	0.765472
H	-2.650380	-1.820753	-0.910544
H	-3.844066	-1.686976	0.376104
H	-4.796542	1.099018	-0.472929
H	-3.722407	0.992868	-1.862537
H	-3.632774	2.381237	-0.785273
H	0.087675	1.412556	1.723029
H	0.327281	-1.013160	-2.230556
H	0.700080	-1.716149	1.986581
H	0.412727	-3.424144	-2.637957
H	0.780889	-4.128747	1.567730
H	2.895843	2.327283	1.632921
H	1.458407	5.343782	-0.799352

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	1.903853
Si1	C10	1.885097
Si1	C12	1.884926
Si1	C11	1.881921
F2	C19	1.343768
O3	C8	1.411157
O3	H34	0.962674
N4	C9	1.443206
N4	N5	1.336874
N4	C18	1.333482
N5	C20	1.308005
N6	C20	1.345130
N6	C18	1.311488
C7	C8	1.529514
C7	H21	1.097074
C7	H22	1.093919
C8	C9	1.549250
C8	C13	1.519060
C9	H24	1.090313
C9	H23	1.088250
C10	H27	1.092463
C10	H26	1.092317
C10	H25	1.090683
C11	H30	1.092843
C11	H29	1.091473
C11	H28	1.090425
C12	H33	1.092123
C12	H32	1.092122
C12	H31	1.092071
C13	C14	1.393743
C13	C15	1.390833
C14	C16	1.385548
C14	H35	1.082703
C15	C17	1.388934
C15	H36	1.079941
C16	C19	1.380525
C16	H37	1.081910
C17	C19	1.378476
C17	H38	1.082076
C18	H39	1.078244
C20	H40	1.078700

Solvation input


CPCM Dielectric	-0.02827959Eh
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	-1174.48714741	Eh
Nuclear Repulsion	1750.29342014	Eh
Electronic Energy	-2924.78056756	Eh
One Electron Energy	-5084.71155071	Eh
Two Electron Energy	2159.93098315	Eh
Potential Energy	-2344.54354698	Eh
Kinetic Energy	1170.05639957	Eh
Virial Ratio	2.00378678
Dispersion correction	-0.021669967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.12613	18.66249	-0.46364
y	9.31726	-9.77653	-0.45927
z	2.65083	-2.87216	-0.22133
μ [Debye]			1.75159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48714741	Eh
Final Single Point Energy	-1174.50881738
CPCM Dielectric	-0.02827959	Eh
Nuclear Repulsion	1750.29342014	Eh
Dispersion correction	-0.021669967	Eh

Report data

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