simeconazole_CONF30_octanol

Title:	simeconazole_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206661
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_CONF30_octanol
Si	-3.241406	-0.153925	-0.130905
F	2.361848	-3.783231	0.727441
O	-0.772581	1.576049	0.929301
N	1.719229	1.992371	-0.624711
N	2.739501	1.308677	-1.147290
N	3.400464	2.413771	0.681543
C	-1.821791	0.701984	-1.066766
C	-0.516410	0.946373	-0.306679
C	0.387443	1.862685	-1.162886
C	-4.533267	-0.545150	-1.449059
C	-4.024230	0.992094	1.144991
C	-2.714716	-1.757056	0.701405
C	0.229986	-0.340122	-0.005805
C	0.687827	-0.634702	1.273601
C	0.525100	-1.232154	-1.033606
C	1.407029	-1.794387	1.529949
C	1.239180	-2.395502	-0.798391
C	2.124991	2.638516	0.471171
C	1.668439	-2.657000	0.487583
C	3.724742	1.592202	-0.335560
H	-2.210383	1.664559	-1.426997
H	-1.626127	0.128103	-1.976885
H	-0.066985	2.852579	-1.243532
H	0.488316	1.471207	-2.173078
H	-4.141908	-1.225225	-2.209329
H	-4.871792	0.356459	-1.965332
H	-5.416798	-1.019456	-1.015565
H	-4.952735	0.558962	1.525599
H	-4.278568	1.964974	0.717674
H	-3.375737	1.166926	2.004514
H	-3.592365	-2.284638	1.084672
H	-2.043556	-1.588404	1.544337
H	-2.206791	-2.432479	0.010330
H	-1.322325	2.352014	0.774064
H	0.487958	0.034453	2.097670
H	0.202718	-1.031091	-2.047590
H	1.756627	-2.017165	2.529856
H	1.461345	-3.082479	-1.604555
H	1.476241	3.259695	1.066876
H	4.717598	1.197028	-0.486395

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	1.903608
Si1	C10	1.886662
Si1	C11	1.885228
Si1	C12	1.881534
F2	C19	1.344152
O3	C8	1.410589
O3	H34	0.963555
N4	C9	1.442257
N4	C18	1.335329
N4	N5	1.334721
N5	C20	1.307667
N6	C20	1.347082
N6	C18	1.312097
C7	C8	1.530189
C7	H21	1.098781
C7	H22	1.093591
C8	C9	1.545855
C8	C13	1.517465
C9	H23	1.092199
C9	H24	1.088080
C10	H26	1.092719
C10	H25	1.092554
C10	H27	1.092479
C11	H28	1.092972
C11	H29	1.092604
C11	H30	1.090820
C12	H31	1.093391
C12	H33	1.091682
C12	H32	1.090612
C13	C15	1.392547
C13	C14	1.390423
C14	C16	1.388465
C14	H35	1.080188
C15	C17	1.385141
C15	H36	1.082830
C16	C19	1.378029
C16	H37	1.082434
C17	C19	1.380715
C17	H38	1.082218
C18	H39	1.077778
C20	H40	1.079202

Solvation input


CPCM Dielectric	-0.03012346Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.49570100	Eh
Nuclear Repulsion	1778.54281332	Eh
Electronic Energy	-2953.03851432	Eh
One Electron Energy	-5141.90321399	Eh
Two Electron Energy	2188.86469967	Eh
Potential Energy	-2344.53562383	Eh
Kinetic Energy	1170.03992283	Eh
Virial Ratio	2.00380823
Dispersion correction	-0.022552774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.80797	27.33936	-2.46861
y	5.75622	-4.63486	1.12136
z	-3.29884	2.29881	-1.00004
μ [Debye]			7.34556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.495701	Eh
Final Single Point Energy	-1174.51825378
CPCM Dielectric	-0.03012346	Eh
Nuclear Repulsion	1778.54281332	Eh
Dispersion correction	-0.022552774	Eh

Report data

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