simeconazole_CONF13_water

Title:	simeconazole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206629
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_CONF13_water
Si	-2.456533	0.386565	-0.228960
F	0.901851	-5.287672	0.304284
O	0.149485	0.759859	1.555973
N	1.820280	2.313801	-0.346449
N	1.417676	3.131516	0.633371
N	1.866786	4.304131	-1.220980
C	-0.661426	0.772548	-0.722495
C	0.440678	0.329516	0.244626
C	1.822646	0.877463	-0.181475
C	-3.490361	0.827709	-1.744122
C	-3.021847	1.471010	1.204449
C	-2.744534	-1.425655	0.194208
C	0.568873	-1.184927	0.278543
C	0.740712	-1.898443	-0.906343
C	0.532571	-1.894588	1.474230
C	0.857188	-3.279063	-0.910087
C	0.641615	-3.278891	1.491205
C	2.067452	3.025151	-1.443114
C	0.799253	-3.947850	0.296394
C	1.462982	4.308413	0.059848
H	-0.624239	1.860868	-0.856799
H	-0.480084	0.362105	-1.719981
H	2.129313	0.453647	-1.135995
H	2.572998	0.601617	0.561291
H	-3.235568	0.205284	-2.604397
H	-3.342055	1.868313	-2.040921
H	-4.556940	0.694957	-1.550583
H	-2.781013	2.521824	1.029874
H	-2.561633	1.181310	2.149313
H	-4.104872	1.404936	1.333261
H	-3.815926	-1.620675	0.286323
H	-2.278451	-1.712621	1.137113
H	-2.357148	-2.093008	-0.577759
H	0.221201	1.725569	1.576053
H	0.781339	-1.384584	-1.858464
H	0.405943	-1.382176	2.416154
H	0.987688	-3.821539	-1.836911
H	0.601388	-3.823385	2.425383
H	2.397119	2.578097	-2.367351
H	1.197392	5.206349	0.594666

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	1.901307
Si1	C10	1.886564
Si1	C11	1.884214
Si1	C12	1.883124
F2	C19	1.343768
O3	C8	1.410539
O3	H34	0.968577
N4	C9	1.445783
N4	N5	1.338206
N4	C18	1.330333
N5	C20	1.309988
N6	C20	1.342980
N6	C18	1.313545
C7	C8	1.531742
C7	H21	1.097206
C7	H22	1.093767
C8	C9	1.546494
C8	C13	1.520237
C9	H24	1.091247
C9	H23	1.088473
C10	H26	1.092218
C10	H27	1.092095
C10	H25	1.091973
C11	H30	1.092658
C11	H28	1.092102
C11	H29	1.090179
C12	H31	1.092886
C12	H33	1.091495
C12	H32	1.090253
C13	C14	1.393768
C13	C15	1.390900
C14	C16	1.385530
C14	H35	1.082698
C15	C17	1.388695
C15	H36	1.079732
C16	C19	1.380662
C16	H37	1.081810
C17	C19	1.378379
C17	H38	1.082026
C18	H39	1.078310
C20	H40	1.078359

Solvation input


CPCM Dielectric	-0.02779534Eh
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	-1174.48832890	Eh
Nuclear Repulsion	1754.73176270	Eh
Electronic Energy	-2929.22009160	Eh
One Electron Energy	-5093.90449552	Eh
Two Electron Energy	2164.68440392	Eh
Potential Energy	-2344.54502376	Eh
Kinetic Energy	1170.05669486	Eh
Virial Ratio	2.00378754
Dispersion correction	-0.021584739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.53991	18.85514	0.31523
y	9.44902	-9.69170	-0.24268
z	-3.11011	2.04339	-1.06672
μ [Debye]			2.89381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.4883289	Eh
Final Single Point Energy	-1174.50991364
CPCM Dielectric	-0.02779534	Eh
Nuclear Repulsion	1754.7317627	Eh
Dispersion correction	-0.021584739	Eh

Report data

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