simeconazole_CONF26_gas

Title:	simeconazole_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206690
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_CONF26_gas
Si	-2.470079	0.226628	-0.355401
F	0.889935	-5.190317	0.593888
O	0.133862	0.899334	1.560275
N	1.839237	2.338266	-0.401633
N	1.468685	3.183657	0.565420
N	2.027967	4.320166	-1.276612
C	-0.692413	0.856266	-0.703725
C	0.404275	0.413231	0.271729
C	1.797113	0.909675	-0.190722
C	-2.989104	-0.913570	-1.768728
C	-3.582588	1.750697	-0.360608
C	-2.689994	-0.697367	1.267679
C	0.516356	-1.100164	0.363168
C	0.741000	-1.727339	1.584856
C	0.437780	-1.893139	-0.778544
C	0.867053	-3.105618	1.669889
C	0.562036	-3.272040	-0.712835
C	2.164347	3.035130	-1.495203
C	0.773424	-3.860241	0.518101
C	1.595942	4.360234	-0.004244
H	-0.736885	1.950634	-0.700019
H	-0.428420	0.591823	-1.733021
H	2.075554	0.435433	-1.131555
H	2.545585	0.634347	0.555586
H	-4.036302	-1.205464	-1.671431
H	-2.399985	-1.832238	-1.776427
H	-2.876360	-0.438734	-2.745163
H	-3.315013	2.437344	0.444510
H	-4.632331	1.485315	-0.226285
H	-3.505798	2.303792	-1.298627
H	-2.319317	-0.129234	2.119133
H	-2.175768	-1.658249	1.263790
H	-3.751791	-0.894886	1.430910
H	0.348459	1.844242	1.580105
H	0.800690	-1.137265	2.487537
H	0.267034	-1.442975	-1.748172
H	1.031854	-3.588784	2.623615
H	0.492686	-3.880856	-1.604198
H	2.496106	2.572516	-2.412014
H	1.371450	5.274978	0.521236

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	1.917777
Si1	C10	1.888632
Si1	C11	1.886926
Si1	C12	1.880563
F2	C19	1.337318
O3	C8	1.403485
O3	H34	0.969173
N4	C9	1.444690
N4	C18	1.336866
N4	N5	1.336857
N5	C20	1.313410
N6	C20	1.344311
N6	C18	1.310610
C7	C8	1.533139
C7	H21	1.095278
C7	H22	1.095022
C8	C9	1.549295
C8	C13	1.520292
C9	H24	1.092241
C9	H23	1.089771
C10	H27	1.091607
C10	H25	1.091463
C10	H26	1.091362
C11	H30	1.091646
C11	H28	1.091465
C11	H29	1.091069
C12	H33	1.092278
C12	H32	1.089834
C12	H31	1.088646
C13	C15	1.392297
C13	C14	1.391523
C14	C16	1.386641
C14	H35	1.080085
C15	C17	1.386047
C15	H36	1.082580
C16	C19	1.380159
C16	H37	1.081759
C17	C19	1.380532
C17	H38	1.081663
C18	H39	1.079175
C20	H40	1.078556

Total SCF energy

	Value	Units
Total Energy	-1174.47512515	Eh
Nuclear Repulsion	1753.89437387	Eh
Electronic Energy	-2928.36949902	Eh
One Electron Energy	-5092.15695172	Eh
Two Electron Energy	2163.78745271	Eh
Potential Energy	-2344.51158915	Eh
Kinetic Energy	1170.03646401	Eh
Virial Ratio	2.00379361
Dispersion correction	-0.021559613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.50765	18.73355	0.22590
y	7.95777	-8.10598	-0.14821
z	-4.43977	3.94220	-0.49757
μ [Debye]			1.43915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47512515	Eh
Final Single Point Energy	-1174.49668476
Nuclear Repulsion	1753.89437387	Eh
Dispersion correction	-0.021559613	Eh

Report data

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