simeconazole_CONF34_water

Title:	simeconazole_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206611
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_CONF34_water
Si	-2.939339	0.271144	-0.259793
F	2.129163	-4.065336	-0.632884
O	-0.981385	0.479287	2.249222
N	1.705250	1.991399	0.240617
N	1.418326	2.801491	-0.783121
N	3.382537	1.770187	-1.128080
C	-1.340054	1.270210	0.004335
C	-0.333967	0.726624	1.016278
C	0.791000	1.752779	1.327858
C	-4.089903	0.388725	1.229555
C	-2.630656	-1.540822	-0.667983
C	-3.793411	1.089676	-1.729162
C	0.302224	-0.576019	0.568752
C	0.700453	-0.759531	-0.753913
C	0.556878	-1.599792	1.478045
C	1.318942	-1.928495	-1.168985
C	1.170420	-2.779729	1.081164
C	2.868147	1.379298	0.011910
C	1.538601	-2.924115	-0.239972
C	2.449357	2.632850	-1.570898
H	-1.643212	2.276885	0.319253
H	-0.875388	1.424138	-0.971174
H	1.380119	1.388064	2.169185
H	0.349321	2.706120	1.620869
H	-3.718917	-0.171524	2.088041
H	-5.073333	-0.016196	0.978488
H	-4.239643	1.423517	1.546268
H	-3.579438	-2.037136	-0.887597
H	-2.160505	-2.081103	0.154450
H	-1.990887	-1.657569	-1.544308
H	-4.742709	0.602089	-1.961262
H	-3.174989	1.045305	-2.628346
H	-4.008146	2.142714	-1.533541
H	-1.509153	1.253958	2.475473
H	0.525444	0.006201	-1.498546
H	0.278313	-1.496976	2.516990
H	1.618199	-2.058250	-2.200656
H	1.356309	-3.572485	1.794032
H	3.305792	0.677624	0.704511
H	2.537609	3.167006	-2.504214

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	1.904103
Si1	C12	1.886393
Si1	C10	1.885678
Si1	C11	1.882850
F2	C19	1.343700
O3	C8	1.414382
O3	H34	0.964284
N4	C9	1.440446
N4	N5	1.336643
N4	C18	1.333906
N5	C20	1.308456
N6	C20	1.345771
N6	C18	1.310331
C7	C8	1.526999
C7	H21	1.097485
C7	H22	1.091433
C8	C9	1.554229
C8	C13	1.517200
C9	H24	1.090777
C9	H23	1.089913
C10	H26	1.092763
C10	H27	1.092485
C10	H25	1.090187
C11	H28	1.093044
C11	H30	1.091274
C11	H29	1.090569
C12	H33	1.092368
C12	H32	1.092221
C12	H31	1.092144
C13	C14	1.393451
C13	C15	1.392758
C14	C16	1.386106
C14	H35	1.082336
C15	C17	1.387876
C15	H36	1.080544
C16	C19	1.379338
C16	H37	1.082006
C17	C19	1.379059
C17	H38	1.082219
C18	H39	1.078692
C20	H40	1.078976

Solvation input


CPCM Dielectric	-0.03006797Eh
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	-1174.48616366	Eh
Nuclear Repulsion	1784.49321201	Eh
Electronic Energy	-2958.97937568	Eh
One Electron Energy	-5153.53218066	Eh
Two Electron Energy	2194.55280498	Eh
Potential Energy	-2344.54031936	Eh
Kinetic Energy	1170.05415569	Eh
Virial Ratio	2.00378787
Dispersion correction	-0.022852039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.69327	24.52074	-1.17252
y	8.47051	-7.74307	0.72744
z	1.16553	0.07976	1.24529
μ [Debye]			4.72442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48616366	Eh
Final Single Point Energy	-1174.5090157
CPCM Dielectric	-0.03006797	Eh
Nuclear Repulsion	1784.49321201	Eh
Dispersion correction	-0.022852039	Eh

Report data

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