simeconazole_CONF5_gas

Title:	simeconazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206683
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_CONF5_gas
Si	-3.135276	-0.062550	0.139564
F	1.823373	-4.076195	-0.302576
O	-0.553832	1.546112	1.268759
N	1.830110	2.052674	-0.402207
N	2.130822	2.315910	0.873861
N	3.976215	1.740210	-0.249433
C	-1.831092	1.084456	-0.652517
C	-0.425135	1.089066	-0.049288
C	0.458392	2.073743	-0.849011
C	-3.236523	0.104632	2.009513
C	-2.822609	-1.862869	-0.326389
C	-4.779791	0.474325	-0.620806
C	0.197641	-0.301436	-0.111646
C	0.406573	-0.933878	-1.335662
C	0.557239	-0.981446	1.044606
C	0.952957	-2.203447	-1.412385
C	1.105080	-2.255655	0.990014
C	2.942843	1.699841	-1.053915
C	1.296259	-2.848984	-0.239814
C	3.428035	2.115217	0.919205
H	-2.223693	2.107337	-0.624279
H	-1.781521	0.812845	-1.712526
H	0.059427	3.084463	-0.741154
H	0.457965	1.827960	-1.910207
H	-4.095787	-0.448938	2.392846
H	-3.344229	1.144262	2.317752
H	-2.344804	-0.285847	2.497997
H	-3.666714	-2.485901	-0.023609
H	-1.929842	-2.266957	0.151141
H	-2.698907	-1.986610	-1.403403
H	-4.767104	0.405102	-1.710099
H	-5.027438	1.505397	-0.362478
H	-5.600633	-0.152778	-0.268596
H	0.314041	1.847854	1.580528
H	0.125154	-0.443980	-2.260716
H	0.395965	-0.524661	2.010446
H	1.106552	-2.688866	-2.366728
H	1.381019	-2.779761	1.895222
H	2.953203	1.427130	-2.097817
H	3.993980	2.249161	1.827565

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	1.908903
Si1	C12	1.889663
Si1	C11	1.885742
Si1	C10	1.880136
F2	C19	1.337100
O3	C8	1.400965
O3	H34	0.970284
N4	C9	1.442806
N4	N5	1.337188
N4	C18	1.336933
N5	C20	1.313429
N6	C20	1.344190
N6	C18	1.310221
C7	C8	1.529909
C7	H21	1.096001
C7	H22	1.095376
C8	C9	1.545887
C8	C13	1.524872
C9	H23	1.091953
C9	H24	1.089287
C10	H25	1.091659
C10	H26	1.089698
C10	H27	1.089153
C11	H28	1.091951
C11	H30	1.091134
C11	H29	1.090117
C12	H31	1.091564
C12	H32	1.091408
C12	H33	1.091371
C13	C14	1.393503
C13	C15	1.388756
C14	C16	1.384279
C14	H35	1.083938
C15	C17	1.388063
C15	H36	1.080513
C16	C19	1.381846
C16	H37	1.081662
C17	C19	1.378791
C17	H38	1.081772
C18	H39	1.078986
C20	H40	1.078588

Total SCF energy

	Value	Units
Total Energy	-1174.47678664	Eh
Nuclear Repulsion	1782.20744870	Eh
Electronic Energy	-2956.68423534	Eh
One Electron Energy	-5148.92171966	Eh
Two Electron Energy	2192.23748432	Eh
Potential Energy	-2344.52131478	Eh
Kinetic Energy	1170.04452814	Eh
Virial Ratio	2.00378811
Dispersion correction	-0.022547104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.57731	25.99344	-0.58387
y	6.00950	-5.61062	0.39888
z	-0.49567	-0.30677	-0.80245
μ [Debye]			2.71857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47678664	Eh
Final Single Point Energy	-1174.49933375
Nuclear Repulsion	1782.2074487	Eh
Dispersion correction	-0.022547104	Eh

Report data

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