simeconazole_CONF11_octanol

Title:	simeconazole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206676
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_CONF11_octanol
Si	-2.485895	0.430621	-0.219861
F	1.094744	-5.291408	0.418530
O	0.075415	0.754762	1.487952
N	1.763621	2.301161	-0.399049
N	1.304040	3.111038	0.559716
N	1.916299	4.300929	-1.227642
C	-0.694663	0.696579	-0.800575
C	0.401173	0.301528	0.193716
C	1.781173	0.865384	-0.219039
C	-3.542513	0.567747	-1.777876
C	-3.007644	1.799527	0.966278
C	-2.792020	-1.248346	0.572813
C	0.567452	-1.209763	0.267757
C	0.748744	-1.954920	-0.895792
C	0.582053	-1.881896	1.485635
C	0.928733	-3.328370	-0.857883
C	0.754848	-3.258448	1.544449
C	2.118921	3.023766	-1.460128
C	0.924703	-3.959822	0.369663
C	1.412766	4.299405	0.017913
H	-0.626086	1.766462	-1.030471
H	-0.545654	0.196037	-1.760497
H	2.108622	0.432865	-1.163172
H	2.523727	0.612313	0.541012
H	-4.608190	0.496778	-1.548467
H	-3.313014	-0.224765	-2.493706
H	-3.386446	1.520349	-2.289830
H	-2.561459	1.683996	1.954641
H	-4.092370	1.808065	1.097870
H	-2.722933	2.785603	0.592164
H	-3.861762	-1.381805	0.756396
H	-2.283306	-1.354333	1.531528
H	-2.467978	-2.073609	-0.063965
H	0.191292	1.717521	1.509777
H	0.752919	-1.472096	-1.864626
H	0.451925	-1.344494	2.413248
H	1.068857	-3.893342	-1.770014
H	0.756796	-3.771986	2.496972
H	2.516550	2.584300	-2.360948
H	1.117909	5.193307	0.544240

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	1.901703
Si1	C10	1.887500
Si1	C11	1.884954
Si1	C12	1.881748
F2	C19	1.343288
O3	C8	1.409463
O3	H34	0.969953
N4	C9	1.447124
N4	N5	1.336542
N4	C18	1.332023
N5	C20	1.310568
N6	C20	1.343486
N6	C18	1.313869
C7	C8	1.531514
C7	H21	1.096451
C7	H22	1.092793
C8	C9	1.546836
C8	C13	1.522213
C9	H24	1.092295
C9	H23	1.088891
C10	H27	1.092659
C10	H25	1.092398
C10	H26	1.092318
C11	H29	1.092712
C11	H30	1.092414
C11	H28	1.090546
C12	H31	1.093555
C12	H33	1.091581
C12	H32	1.090485
C13	C14	1.393547
C13	C15	1.391116
C14	C16	1.385712
C14	H35	1.082486
C15	C17	1.388601
C15	H36	1.079907
C16	C19	1.380441
C16	H37	1.082040
C17	C19	1.378731
C17	H38	1.082139
C18	H39	1.078293
C20	H40	1.078435

Solvation input


CPCM Dielectric	-0.02354980Eh
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	-1174.49791685	Eh
Nuclear Repulsion	1751.63856450	Eh
Electronic Energy	-2926.13648135	Eh
One Electron Energy	-5087.77402949	Eh
Two Electron Energy	2161.63754814	Eh
Potential Energy	-2344.53315648	Eh
Kinetic Energy	1170.03523963	Eh
Virial Ratio	2.00381414
Dispersion correction	-0.021392029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.95911	19.33631	0.37720
y	9.80585	-10.00862	-0.20277
z	-3.12256	2.17021	-0.95235
μ [Debye]			2.65416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49791685	Eh
Final Single Point Energy	-1174.51930888
CPCM Dielectric	-0.0235498	Eh
Nuclear Repulsion	1751.6385645	Eh
Dispersion correction	-0.021392029	Eh

Report data

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