simeconazole_CONF47_gas

Title:	simeconazole_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206686
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_CONF47_gas
Si	-3.235106	0.093597	0.207497
F	2.117713	-4.067602	-0.326131
O	-0.644012	1.406341	1.160463
N	1.782695	1.979549	-0.419900
N	2.016834	2.290690	0.859480
N	3.925140	1.723529	-0.157361
C	-1.838764	0.912711	-0.804230
C	-0.456449	0.951020	-0.153180
C	0.432391	1.951626	-0.926961
C	-3.895190	1.269599	1.519984
C	-2.708838	-1.535162	0.988735
C	-4.614059	-0.248586	-1.039319
C	0.222775	-0.415659	-0.188978
C	0.386935	-1.097579	-1.392702
C	0.727653	-1.002562	0.964435
C	1.021636	-2.327367	-1.451791
C	1.367818	-2.232563	0.928026
C	2.932079	1.632595	-1.007181
C	1.505413	-2.879663	-0.281813
C	3.314563	2.123365	0.971264
H	-2.165904	1.939084	-1.011432
H	-1.789163	0.416779	-1.777205
H	0.002460	2.952891	-0.854749
H	0.483606	1.683779	-1.981708
H	-4.758086	0.838832	2.031057
H	-4.217765	2.216112	1.082807
H	-3.138260	1.495781	2.269100
H	-1.997414	-1.385384	1.800032
H	-2.242698	-2.207093	0.266869
H	-3.577628	-2.050250	1.403925
H	-5.493690	-0.668873	-0.548470
H	-4.301027	-0.960805	-1.804897
H	-4.936293	0.660342	-1.550855
H	0.191547	1.768961	1.495880
H	0.009615	-0.675326	-2.316660
H	0.608786	-0.509683	1.918439
H	1.137916	-2.850926	-2.391111
H	1.753204	-2.683580	1.832445
H	2.997184	1.325197	-2.039300
H	3.834174	2.301468	1.899421

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	1.909008
Si1	C12	1.890278
Si1	C10	1.881838
Si1	C11	1.881528
F2	C19	1.337189
O3	C8	1.402909
O3	H34	0.970648
N4	C9	1.442640
N4	N5	1.337327
N4	C18	1.336548
N5	C20	1.313238
N6	C20	1.344049
N6	C18	1.310203
C7	C8	1.528440
C7	H21	1.096994
C7	H22	1.093201
C8	C9	1.545958
C8	C13	1.526577
C9	H23	1.092056
C9	H24	1.089429
C10	H25	1.091488
C10	H26	1.091359
C10	H27	1.088704
C11	H30	1.092014
C11	H29	1.090811
C11	H28	1.089385
C12	H33	1.091629
C12	H32	1.091492
C12	H31	1.091478
C13	C14	1.393167
C13	C15	1.389143
C14	C16	1.385177
C14	H35	1.083682
C15	C17	1.387097
C15	H36	1.080362
C16	C19	1.381275
C16	H37	1.081646
C17	C19	1.378906
C17	H38	1.081625
C18	H39	1.078889
C20	H40	1.078514

Total SCF energy

	Value	Units
Total Energy	-1174.47716987	Eh
Nuclear Repulsion	1775.28950819	Eh
Electronic Energy	-2949.76667807	Eh
One Electron Energy	-5135.10707669	Eh
Two Electron Energy	2185.34039862	Eh
Potential Energy	-2344.52373440	Eh
Kinetic Energy	1170.04656453	Eh
Virial Ratio	2.00378669
Dispersion correction	-0.022103193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.65043	27.10535	-0.54509
y	7.16312	-6.76649	0.39663
z	0.08815	-0.88613	-0.79799
μ [Debye]			2.65520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47716987	Eh
Final Single Point Energy	-1174.49927307
Nuclear Repulsion	1775.28950819	Eh
Dispersion correction	-0.022103193	Eh

Report data

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