simeconazole_CONF61_water

Title:	simeconazole_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206593
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_CONF61_water
Si	-2.453379	0.274313	-0.175652
F	0.616773	-5.236259	0.037098
O	0.378256	0.861993	1.626791
N	1.890778	2.356575	-0.282618
N	1.657813	3.012667	-1.423368
N	1.934387	4.460459	0.267231
C	-0.694813	0.911908	-0.546003
C	0.474051	0.394161	0.298606
C	1.831613	0.916741	-0.205336
C	-3.596910	1.392893	-1.166627
C	-2.879661	0.422314	1.657463
C	-2.720930	-1.511071	-0.703757
C	0.535564	-1.128163	0.247533
C	0.649530	-1.781066	-0.979478
C	0.463447	-1.899756	1.401011
C	0.681449	-3.162851	-1.061775
C	0.486076	-3.287833	1.339287
C	2.043258	3.230836	0.710926
C	0.593894	-3.894684	0.106481
C	1.699309	4.262289	-1.041904
H	-0.732817	2.004631	-0.471194
H	-0.509049	0.702484	-1.603917
H	2.050170	0.529840	-1.197876
H	2.623717	0.573747	0.461934
H	-4.643641	1.110037	-1.038664
H	-3.374872	1.343658	-2.234555
H	-3.501438	2.436959	-0.862497
H	-3.938982	0.198051	1.800369
H	-2.718683	1.428036	2.052354
H	-2.332983	-0.284374	2.286581
H	-3.777493	-1.770986	-0.601657
H	-2.153776	-2.216463	-0.095655
H	-2.445190	-1.677794	-1.745871
H	-0.543613	0.881723	1.901304
H	0.701531	-1.215083	-1.901075
H	0.384742	-1.431024	2.371740
H	0.767393	-3.659803	-2.018780
H	0.422899	-3.881748	2.241274
H	2.251434	2.939010	1.726281
H	1.555259	5.069606	-1.742028

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	1.906893
Si1	C11	1.887838
Si1	C10	1.881732
Si1	C12	1.880977
F2	C19	1.343563
O3	C8	1.411424
O3	H34	0.962075
N4	C9	1.443120
N4	N5	1.336428
N4	C18	1.332183
N5	C20	1.307208
N6	C20	1.344756
N6	C18	1.311751
C7	C8	1.532211
C7	H21	1.095940
C7	H22	1.094326
C8	C9	1.539488
C8	C13	1.524422
C9	H24	1.091019
C9	H23	1.087472
C10	H26	1.091877
C10	H25	1.091800
C10	H27	1.091643
C11	H30	1.092728
C11	H29	1.092396
C11	H28	1.092189
C12	H31	1.092843
C12	H33	1.090794
C12	H32	1.090426
C13	C14	1.394570
C13	C15	1.389629
C14	C16	1.384602
C14	H35	1.082766
C15	C17	1.389633
C15	H36	1.080842
C16	C19	1.381328
C16	H37	1.081761
C17	C19	1.378297
C17	H38	1.081807
C18	H39	1.076775
C20	H40	1.078279

Solvation input


CPCM Dielectric	-0.02832145Eh
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	-1174.48820603	Eh
Nuclear Repulsion	1756.13036240	Eh
Electronic Energy	-2930.61856844	Eh
One Electron Energy	-5096.39576767	Eh
Two Electron Energy	2165.77719923	Eh
Potential Energy	-2344.55627366	Eh
Kinetic Energy	1170.06806763	Eh
Virial Ratio	2.00377768
Dispersion correction	-0.021869563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.10284	18.20937	-0.89347
y	7.72375	-8.80645	-1.08270
z	-0.73855	0.88497	0.14641
μ [Debye]			3.58742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48820603	Eh
Final Single Point Energy	-1174.5100756
CPCM Dielectric	-0.02832145	Eh
Nuclear Repulsion	1756.1303624	Eh
Dispersion correction	-0.021869563	Eh

Report data

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