simeconazole_CONF9_water

Title:	simeconazole_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206586
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_CONF9_water
Si	-3.115893	-0.206028	-0.076259
F	1.958119	-3.901722	0.571440
O	-0.675953	1.813573	0.987074
N	1.780509	2.061905	-0.665995
N	2.054103	2.512541	0.564150
N	3.885882	1.613606	-0.357782
C	-1.827880	0.940121	-0.888214
C	-0.462668	1.126815	-0.225631
C	0.420808	1.994693	-1.148785
C	-2.630698	-2.018740	-0.257391
C	-4.688467	0.078856	-1.079554
C	-3.461813	0.168922	1.745693
C	0.213102	-0.218751	0.004094
C	0.580023	-1.013209	-1.081386
C	0.456727	-0.699709	1.284716
C	1.167340	-2.254399	-0.902530
C	1.044494	-1.942434	1.486585
C	2.874185	1.513478	-1.188966
C	1.388629	-2.698282	0.386638
C	3.324467	2.223878	0.699163
H	-2.285933	1.925779	-1.030716
H	-1.683546	0.540896	-1.898007
H	0.004858	3.000814	-1.212900
H	0.457992	1.590388	-2.157980
H	-2.392262	-2.273790	-1.291478
H	-3.461897	-2.657511	0.052382
H	-1.768990	-2.286653	0.355448
H	-5.507251	-0.552377	-0.727540
H	-4.537039	-0.145529	-2.137796
H	-5.025383	1.115691	-1.011948
H	-2.728601	0.846363	2.179475
H	-3.449455	-0.747402	2.339499
H	-4.446224	0.623437	1.875215
H	0.181511	2.128958	1.313166
H	0.400253	-0.676324	-2.095121
H	0.176941	-0.116801	2.150749
H	1.445333	-2.864559	-1.751742
H	1.229346	-2.311008	2.487097
H	2.895053	1.076056	-2.174400
H	3.867627	2.472422	1.597215

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	1.905756
Si1	C12	1.892025
Si1	C11	1.886995
Si1	C10	1.885245
F2	C19	1.344150
O3	C8	1.409887
O3	H34	0.970076
N4	C9	1.444434
N4	N5	1.338351
N4	C18	1.330563
N5	C20	1.309725
N6	C20	1.343410
N6	C18	1.313173
C7	C8	1.528946
C7	H21	1.096194
C7	H22	1.095397
C8	C9	1.544654
C8	C13	1.523150
C9	H23	1.090598
C9	H24	1.087805
C10	H26	1.093105
C10	H25	1.091439
C10	H27	1.090821
C11	H29	1.092316
C11	H30	1.092296
C11	H28	1.092143
C12	H33	1.091982
C12	H32	1.091974
C12	H31	1.088436
C13	C14	1.394296
C13	C15	1.389484
C14	C16	1.384732
C14	H35	1.083267
C15	C17	1.389455
C15	H36	1.080775
C16	C19	1.381287
C16	H37	1.082006
C17	C19	1.378266
C17	H38	1.082147
C18	H39	1.078357
C20	H40	1.078561

Solvation input


CPCM Dielectric	-0.02964070Eh
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	-1174.48733272	Eh
Nuclear Repulsion	1788.98027447	Eh
Electronic Energy	-2963.46760719	Eh
One Electron Energy	-5162.59019944	Eh
Two Electron Energy	2199.12259225	Eh
Potential Energy	-2344.54317008	Eh
Kinetic Energy	1170.05583736	Eh
Virial Ratio	2.00378742
Dispersion correction	-0.022762326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.64245	25.79744	-0.84502
y	4.16046	-3.82940	0.33105
z	-3.51325	1.92639	-1.58685
μ [Debye]			4.64652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48733272	Eh
Final Single Point Energy	-1174.51009505
CPCM Dielectric	-0.0296407	Eh
Nuclear Repulsion	1788.98027447	Eh
Dispersion correction	-0.022762326	Eh

Report data

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