simeconazole_CONF5_octanol

Title:	simeconazole_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434190
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_CONF5_octanol
Si	-3.135031	-0.059852	0.130077
F	1.865126	-4.038753	-0.272080
O	-0.559995	1.568734	1.285717
N	1.827641	2.047839	-0.419622
N	2.159537	2.274734	0.854499
N	3.958000	1.651832	-0.313251
C	-1.833100	1.096008	-0.641089
C	-0.428866	1.108420	-0.036977
C	0.446502	2.096213	-0.840326
C	-3.266656	0.088191	2.001334
C	-2.817445	-1.859763	-0.331835
C	-4.776507	0.469527	-0.635682
C	0.201260	-0.278496	-0.089491
C	0.425571	-0.905189	-1.314594
C	0.558777	-0.955517	1.070086
C	0.984399	-2.170333	-1.387886
C	1.119680	-2.225421	1.019176
C	2.906755	1.665471	-1.100445
C	1.322517	-2.811115	-0.211779
C	3.446150	2.026222	0.871678
H	-2.231742	2.117268	-0.617664
H	-1.775139	0.831754	-1.702135
H	0.065176	3.110626	-0.710233
H	0.423219	1.870642	-1.904778
H	-4.126327	-0.483216	2.360870
H	-3.406243	1.121158	2.324082
H	-2.383453	-0.299336	2.510132
H	-3.660428	-2.483977	-0.023330
H	-1.923388	-2.264799	0.144803
H	-2.699920	-1.987001	-1.410020
H	-4.754663	0.410181	-1.726475
H	-5.033535	1.498350	-0.372435
H	-5.597676	-0.165388	-0.294594
H	0.316411	1.825239	1.613593
H	0.155345	-0.415257	-2.242483
H	0.394067	-0.506160	2.039279
H	1.152358	-2.648779	-2.344041
H	1.394383	-2.745199	1.928016
H	2.881992	1.420557	-2.150581
H	4.033156	2.121573	1.771769

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	1.881713
Si1	C11	1.885180
Si1	C7	1.904136
Si1	C12	1.887080
F2	C19	1.343561
O3	C8	1.406628
O3	H34	0.970250
N4	C18	1.331996
N4	C9	1.444603
N4	N5	1.336047
N5	C20	1.310506
N6	C20	1.343955
N6	C18	1.313384
C7	H21	1.096557
C7	H22	1.094992
C7	C8	1.528718
C8	C13	1.524255
C8	C9	1.545113
C9	H24	1.088339
C9	H23	1.091498
C10	H27	1.090459
C10	H25	1.093072
C10	H26	1.091179
C11	H30	1.092009
C11	H28	1.093361
C11	H29	1.091135
C12	H31	1.092625
C12	H32	1.092629
C12	H33	1.092601
C13	C15	1.389530
C13	C14	1.394251
C14	C16	1.385009
C14	H35	1.083528
C15	C17	1.389194
C15	H36	1.080919
C16	C19	1.381359
C16	H37	1.082291
C17	C19	1.378198
C17	H38	1.082414
C18	H39	1.078602
C20	H40	1.078810

Solvation input


CPCM Dielectric	-0.02548412Eh
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	-1174.49906202	Eh
Nuclear Repulsion	1784.39605973	Eh
Electronic Energy	-2958.89512175	Eh
One Electron Energy	-5153.47707376	Eh
Two Electron Energy	2194.58195200	Eh
Potential Energy	-2344.53563198	Eh
Kinetic Energy	1170.03656996	Eh
Virial Ratio	2.00381398
Dispersion correction	-0.022640695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.76685	25.88900	-0.87785
y	5.93603	-5.32032	0.61571
z	-0.51591	-0.83190	-1.34780
μ [Debye]			4.37772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49906202	Eh
Final Single Point Energy	-1174.52170272
CPCM Dielectric	-0.02548412	Eh
Nuclear Repulsion	1784.39605973	Eh
Dispersion correction	-0.022640695	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License