simeconazole_CONF3_water

Title:	simeconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206616
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_CONF3_water
Si	-3.192415	-0.164658	-0.090754
F	2.259199	-3.835960	0.564763
O	-0.782228	1.679432	0.921743
N	1.730672	2.034343	-0.639820
N	1.942152	2.533667	0.583784
N	3.826348	1.631575	-0.223077
C	-1.819919	0.785236	-1.001619
C	-0.490724	1.014503	-0.286891
C	0.393733	1.920830	-1.172526
C	-4.589415	-0.301338	-1.351685
C	-3.835903	0.753528	1.421193
C	-2.656916	-1.900403	0.409135
C	0.246160	-0.297183	-0.041386
C	0.580706	-1.124885	-1.112159
C	0.623885	-0.691557	1.236391
C	1.257476	-2.318321	-0.920562
C	1.303185	-1.883831	1.451262
C	2.854214	1.483925	-1.093163
C	1.605626	-2.678160	0.366529
C	3.209541	2.271435	0.784524
H	-2.236566	1.757117	-1.292987
H	-1.642963	0.255070	-1.942108
H	-0.053061	2.912874	-1.248094
H	0.478442	1.520257	-2.180709
H	-5.455584	-0.820739	-0.936327
H	-4.275775	-0.852206	-2.241160
H	-4.928286	0.682974	-1.682362
H	-4.718375	0.251115	1.824031
H	-4.128365	1.776791	1.176980
H	-3.094275	0.803501	2.217921
H	-3.522170	-2.479106	0.742331
H	-1.934928	-1.893112	1.226424
H	-2.202386	-2.442694	-0.422170
H	0.038104	2.062464	1.269302
H	0.312898	-0.850017	-2.125119
H	0.377344	-0.082085	2.094245
H	1.509025	-2.954435	-1.758893
H	1.587240	-2.186300	2.450725
H	2.925340	1.009255	-2.058766
H	3.709404	2.562320	1.694875

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	1.901504
Si1	C10	1.886859
Si1	C12	1.884001
Si1	C11	1.882319
F2	C19	1.344230
O3	C8	1.409930
O3	H34	0.969771
N4	C9	1.443630
N4	N5	1.338378
N4	C18	1.330724
N5	C20	1.309709
N6	C20	1.343552
N6	C18	1.312972
C7	C8	1.526486
C7	H21	1.096833
C7	H22	1.094033
C8	C9	1.545329
C8	C13	1.524399
C9	H23	1.090636
C9	H24	1.088149
C10	H27	1.092269
C10	H26	1.092241
C10	H25	1.092039
C11	H28	1.092453
C11	H29	1.091898
C11	H30	1.089626
C12	H31	1.092969
C12	H33	1.091671
C12	H32	1.090542
C13	C14	1.394119
C13	C15	1.389576
C14	C16	1.385286
C14	H35	1.083218
C15	C17	1.388933
C15	H36	1.080811
C16	C19	1.381049
C16	H37	1.081997
C17	C19	1.378069
C17	H38	1.082174
C18	H39	1.078313
C20	H40	1.078525

Solvation input


CPCM Dielectric	-0.02941635Eh
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	-1174.48984536	Eh
Nuclear Repulsion	1785.27376339	Eh
Electronic Energy	-2959.76360874	Eh
One Electron Energy	-5155.22427166	Eh
Two Electron Energy	2195.46066292	Eh
Potential Energy	-2344.55187918	Eh
Kinetic Energy	1170.06203382	Eh
Virial Ratio	2.00378425
Dispersion correction	-0.022657043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.60194	26.75761	-0.84433
y	4.49330	-4.18318	0.31012
z	-3.50385	1.90676	-1.59709
μ [Debye]			4.65903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48984536	Eh
Final Single Point Energy	-1174.5125024
CPCM Dielectric	-0.02941635	Eh
Nuclear Repulsion	1785.27376339	Eh
Dispersion correction	-0.022657043	Eh

Report data

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