simeconazole_CONF1_octanol

Title:	simeconazole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206678
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_CONF1_octanol
Si	-3.241705	-0.001687	0.032224
F	2.302858	-3.955725	0.153282
O	-0.745453	1.502929	1.029218
N	1.752162	1.985915	-0.514811
N	1.956483	2.375408	0.746848
N	3.880236	1.724759	-0.182373
C	-1.816993	0.795284	-0.946794
C	-0.474897	0.943294	-0.233843
C	0.412739	1.908245	-1.051012
C	-2.729792	-1.559794	0.954909
C	-4.535908	-0.465912	-1.260962
C	-4.027188	1.220790	1.229263
C	0.250329	-0.394750	-0.112751
C	0.530048	-1.150262	-1.250458
C	0.688429	-0.876004	1.115333
C	1.217920	-2.350892	-1.173594
C	1.379675	-2.076097	1.215683
C	2.905278	1.593021	-1.053067
C	1.632789	-2.794091	0.066709
C	3.246487	2.202572	0.902165
H	-2.166778	1.786591	-1.261346
H	-1.686521	0.230080	-1.873213
H	-0.030396	2.905796	-1.052248
H	0.493019	1.580000	-2.085789
H	-3.614595	-2.064293	1.352766
H	-2.072088	-1.347217	1.798151
H	-2.214227	-2.272575	0.308549
H	-5.433228	-0.881785	-0.796423
H	-4.160630	-1.213391	-1.963855
H	-4.850386	0.400537	-1.847847
H	-4.904718	0.780995	1.711157
H	-4.362563	2.123798	0.713802
H	-3.339803	1.530237	2.017768
H	0.075049	1.870348	1.394774
H	0.213644	-0.811467	-2.229782
H	0.487531	-0.326954	2.024437
H	1.428221	-2.927990	-2.064597
H	1.714394	-2.441507	2.177929
H	2.986657	1.229006	-2.065045
H	3.744649	2.434497	1.830602

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	1.903534
Si1	C11	1.887537
Si1	C12	1.882641
Si1	C10	1.881781
F2	C19	1.343831
O3	C8	1.407734
O3	H34	0.970490
N4	C9	1.444852
N4	N5	1.336127
N4	C18	1.331826
N5	C20	1.310765
N6	C20	1.343937
N6	C18	1.313775
C7	C8	1.526901
C7	H21	1.097261
C7	H22	1.093037
C8	C9	1.544925
C8	C13	1.526754
C9	H23	1.091549
C9	H24	1.088556
C10	H25	1.093474
C10	H27	1.091625
C10	H26	1.090331
C11	H30	1.092732
C11	H28	1.092671
C11	H29	1.092528
C12	H31	1.093481
C12	H32	1.092520
C12	H33	1.090869
C13	C14	1.394065
C13	C15	1.389866
C14	C16	1.385853
C14	H35	1.083499
C15	C17	1.388566
C15	H36	1.080873
C16	C19	1.380903
C16	H37	1.082199
C17	C19	1.378305
C17	H38	1.082349
C18	H39	1.078531
C20	H40	1.078865

Solvation input


CPCM Dielectric	-0.02465608Eh
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	-1174.49876985	Eh
Nuclear Repulsion	1776.93712423	Eh
Electronic Energy	-2951.43589408	Eh
One Electron Energy	-5138.58818027	Eh
Two Electron Energy	2187.15228619	Eh
Potential Energy	-2344.53100761	Eh
Kinetic Energy	1170.03223777	Eh
Virial Ratio	2.00381744
Dispersion correction	-0.022185905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.09884	27.29444	-0.80440
y	6.10871	-5.64016	0.46855
z	-1.91168	0.49557	-1.41611
μ [Debye]			4.30756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49876985	Eh
Final Single Point Energy	-1174.52095575
CPCM Dielectric	-0.02465608	Eh
Nuclear Repulsion	1776.93712423	Eh
Dispersion correction	-0.022185905	Eh

Report data

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