simeconazole_CONF10_water

Title:	simeconazole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434183
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF10_water
Si	-3.212098	-0.214940	-0.198748
F	2.502698	-3.638936	1.075662
O	-0.928556	1.650015	0.671729
N	1.666036	2.013235	-0.727425
N	1.736706	2.688589	0.426352
N	3.728930	1.796552	-0.075261
C	-1.772176	0.510375	-1.211772
C	-0.511785	0.886455	-0.439080
C	0.390549	1.746295	-1.350424
C	-4.213542	-1.264537	-1.403188
C	-4.304397	1.177423	0.443718
C	-2.663699	-1.306310	1.232932
C	0.281335	-0.345113	-0.010072
C	0.621677	-1.322522	-0.943484
C	0.733932	-0.502182	1.295117
C	1.366128	-2.436501	-0.590071
C	1.485654	-1.607564	1.670285
C	2.851287	1.472024	-0.996434
C	1.783955	-2.560035	0.719664
C	2.989341	2.528718	0.773862
H	-2.159184	1.402635	-1.717802
H	-1.526903	-0.188488	-2.013945
H	-0.103771	2.690750	-1.580553
H	0.587261	1.235829	-2.291411
H	-4.553059	-0.681492	-2.261631
H	-5.099447	-1.690013	-0.927649
H	-3.621634	-2.096580	-1.789890
H	-4.684958	1.789962	-0.376223
H	-3.764300	1.838012	1.122105
H	-5.168883	0.786408	0.984395
H	-2.011379	-2.117843	0.907827
H	-3.538776	-1.759216	1.706389
H	-2.131758	-0.742825	1.999395
H	-0.168857	2.143194	1.018993
H	0.308442	-1.232598	-1.975765
H	0.492630	0.227801	2.054684
H	1.615196	-3.191788	-1.323504
H	1.826823	-1.722915	2.690594
H	3.035396	0.872509	-1.873550
H	3.385739	2.972162	1.673374

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	1.904120
Si1	C12	1.881897
Si1	C10	1.885529
Si1	C11	1.882699
F2	C19	1.344378
O3	H34	0.970031
O3	C8	1.410893
N4	N5	1.338768
N4	C18	1.330449
N4	C9	1.444386
N5	C20	1.309739
N6	C20	1.343156
N6	C18	1.313063
C7	C8	1.525475
C7	H21	1.096344
C7	H22	1.091810
C8	C13	1.526384
C8	C9	1.544046
C9	H24	1.088452
C9	H23	1.090553
C10	H27	1.091874
C10	H25	1.091851
C10	H26	1.091785
C11	H29	1.090088
C11	H30	1.092044
C11	H28	1.091940
C12	H33	1.089928
C12	H32	1.093181
C12	H31	1.090780
C13	C14	1.393707
C13	C15	1.390336
C14	C16	1.385661
C14	H35	1.082500
C15	H36	1.080761
C15	C17	1.388419
C16	C19	1.380306
C16	H37	1.081858
C17	C19	1.378356
C17	H38	1.082004
C18	H39	1.078261
C20	H40	1.078376

Solvation input


CPCM Dielectric	-0.02874215Eh
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	-1174.48945159	Eh
Nuclear Repulsion	1784.22421185	Eh
Electronic Energy	-2958.71366344	Eh
One Electron Energy	-5153.13720610	Eh
Two Electron Energy	2194.42354266	Eh
Potential Energy	-2344.56209917	Eh
Kinetic Energy	1170.07264758	Eh
Virial Ratio	2.00377481
Dispersion correction	-0.022557343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.90652	27.19171	-0.71481
y	3.55325	-3.45261	0.10064
z	-5.10698	3.44952	-1.65746
μ [Debye]			4.59514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48945159	Eh
Final Single Point Energy	-1174.51200893
CPCM Dielectric	-0.02874215	Eh
Nuclear Repulsion	1784.22421185	Eh
Dispersion correction	-0.022557343	Eh

Report data

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