simeconazole_CONF67_octanol

Title:	simeconazole_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434186
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF67_octanol
Si	-3.104263	-0.131031	0.023566
F	1.898500	-4.165396	0.023341
O	-0.405912	1.508391	1.104780
N	1.824634	2.096694	-0.496234
N	2.036812	3.132292	0.318363
N	3.865391	1.845370	0.200698
C	-1.783046	0.964876	-0.805872
C	-0.376719	0.983778	-0.196467
C	0.528476	1.867278	-1.085967
C	-4.761864	0.655654	-0.411848
C	-2.955646	-0.225319	1.897082
C	-3.064545	-1.881159	-0.673875
C	0.222438	-0.408499	-0.109855
C	0.276399	-1.211115	-1.248169
C	0.761582	-0.905179	1.072015
C	0.838771	-2.476637	-1.216208
C	1.326654	-2.173194	1.125558
C	2.919827	1.334896	-0.552518
C	1.354382	-2.938134	-0.020776
C	3.270693	2.942062	0.709792
H	-2.161150	1.995167	-0.817622
H	-1.737830	0.678785	-1.862118
H	0.064652	2.842570	-1.241631
H	0.664095	1.414513	-2.067694
H	-5.598781	0.064360	-0.032903
H	-4.898313	0.753636	-1.491436
H	-4.853868	1.656378	0.017246
H	-3.791607	-0.803166	2.301584
H	-2.981254	0.756735	2.371890
H	-2.037040	-0.721331	2.214266
H	-2.180580	-2.436298	-0.355169
H	-3.078322	-1.887779	-1.766155
H	-3.938861	-2.444940	-0.337496
H	-0.780474	2.396521	1.075592
H	-0.128464	-0.858695	-2.188784
H	0.751269	-0.310604	1.973732
H	0.870993	-3.091809	-2.105912
H	1.742460	-2.552392	2.050068
H	2.985508	0.440151	-1.152242
H	3.764527	3.624628	1.384167

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	C10	1.885762
Si1	C11	1.881765
Si1	C12	1.884396
Si1	C7	1.906461
F2	C19	1.343199
O3	C8	1.403323
O3	H34	0.964325
N4	N5	1.334560
N4	C18	1.335272
N4	C9	1.442374
N5	C20	1.308383
N6	C20	1.347433
N6	C18	1.312254
C7	C8	1.532804
C7	H22	1.095239
C7	H21	1.097543
C8	C9	1.546338
C8	C13	1.518198
C9	H23	1.091127
C9	H24	1.089576
C10	H26	1.092579
C10	H27	1.092719
C10	H25	1.092547
C11	H30	1.091087
C11	H28	1.093782
C11	H29	1.091113
C12	H31	1.091397
C12	H32	1.092387
C12	H33	1.093356
C13	C14	1.393866
C13	C15	1.390749
C14	C16	1.385218
C14	H35	1.082991
C15	H36	1.080148
C15	C17	1.389257
C16	C19	1.381265
C16	H37	1.082150
C17	C19	1.378399
C17	H38	1.082314
C18	H39	1.079144
C20	H40	1.079143

Solvation input


CPCM Dielectric	-0.02886842Eh
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	-1174.49502331	Eh
Nuclear Repulsion	1773.48207881	Eh
Electronic Energy	-2947.97710212	Eh
One Electron Energy	-5131.44282679	Eh
Two Electron Energy	2183.46572467	Eh
Potential Energy	-2344.52792381	Eh
Kinetic Energy	1170.03290051	Eh
Virial Ratio	2.00381367
Dispersion correction	-0.022491223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.52845	25.60437	-1.92408
y	5.33555	-4.98397	0.35157
z	-1.84065	0.35807	-1.48259
μ [Debye]			6.23842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49502331	Eh
Final Single Point Energy	-1174.51751453
CPCM Dielectric	-0.02886842	Eh
Nuclear Repulsion	1773.48207881	Eh
Dispersion correction	-0.022491223	Eh

Report data

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