simeconazole_CONF2_octanol

Title:	simeconazole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206667
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_CONF2_octanol
Si	-3.216692	-0.137048	-0.081318
F	2.296692	-3.881962	0.576610
O	-0.786156	1.612158	0.906758
N	1.735864	2.003726	-0.633745
N	1.917084	2.508118	0.589949
N	3.865366	1.824805	-0.261547
C	-1.805543	0.723143	-1.023513
C	-0.481275	0.951010	-0.297649
C	0.407045	1.858413	-1.178860
C	-4.540820	-0.449759	-1.390161
C	-3.959332	0.952709	1.262192
C	-2.702141	-1.787864	0.664648
C	0.255551	-0.360891	-0.047416
C	0.589163	-1.196088	-1.112501
C	0.637669	-0.746473	1.231869
C	1.274904	-2.383837	-0.914910
C	1.326549	-1.931775	1.452649
C	2.903169	1.589800	-1.124065
C	1.632322	-2.731817	0.372883
C	3.209170	2.381653	0.770946
H	-2.195050	1.691394	-1.362501
H	-1.630849	0.148184	-1.937578
H	-0.052500	2.844411	-1.268763
H	0.508490	1.448905	-2.182215
H	-4.865237	0.479190	-1.865633
H	-5.428734	-0.917833	-0.958767
H	-4.180509	-1.109864	-2.182801
H	-4.255209	1.929960	0.873748
H	-3.267314	1.123317	2.086919
H	-4.856277	0.486274	1.677867
H	-2.036698	-1.667991	1.520347
H	-2.192366	-2.428004	-0.058137
H	-3.584512	-2.331212	1.013658
H	0.021082	2.022789	1.254624
H	0.314204	-0.931993	-2.126605
H	0.389765	-0.132327	2.086273
H	1.526378	-3.025165	-1.749671
H	1.616900	-2.224428	2.453525
H	3.003907	1.137346	-2.098008
H	3.693132	2.707340	1.678472

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	1.902367
Si1	C10	1.887902
Si1	C12	1.883194
Si1	C11	1.882579
F2	C19	1.343773
O3	C8	1.407361
O3	H34	0.970186
N4	C9	1.443616
N4	N5	1.335919
N4	C18	1.332047
N5	C20	1.310816
N6	C20	1.344141
N6	C18	1.313388
C7	C8	1.527248
C7	H21	1.097332
C7	H22	1.093897
C8	C9	1.545647
C8	C13	1.525324
C9	H23	1.091538
C9	H24	1.088443
C10	H25	1.092825
C10	H27	1.092630
C10	H26	1.092513
C11	H30	1.093095
C11	H28	1.092452
C11	H29	1.090032
C12	H33	1.093441
C12	H32	1.091819
C12	H31	1.090598
C13	C14	1.394008
C13	C15	1.389697
C14	C16	1.385652
C14	H35	1.083400
C15	C17	1.388611
C15	H36	1.081036
C16	C19	1.381032
C16	H37	1.082297
C17	C19	1.378209
C17	H38	1.082452
C18	H39	1.078623
C20	H40	1.078840

Solvation input


CPCM Dielectric	-0.02506100Eh
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	-1174.49906645	Eh
Nuclear Repulsion	1776.83616904	Eh
Electronic Energy	-2951.33523549	Eh
One Electron Energy	-5138.36242801	Eh
Two Electron Energy	2187.02719253	Eh
Potential Energy	-2344.53196081	Eh
Kinetic Energy	1170.03289436	Eh
Virial Ratio	2.00381713
Dispersion correction	-0.022227235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.88663	27.08574	-0.80089
y	4.80011	-4.48607	0.31405
z	-3.45103	1.97285	-1.47818
μ [Debye]			4.34718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49906645	Eh
Final Single Point Energy	-1174.52129368
CPCM Dielectric	-0.025061	Eh
Nuclear Repulsion	1776.83616904	Eh
Dispersion correction	-0.022227235	Eh

Report data

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