simeconazole_CONF20_gas

Title:	simeconazole_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206693
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_CONF20_gas
Si	-3.440002	0.786937	-0.229966
F	3.187404	-4.064972	0.145661
O	-0.707226	0.692501	1.512582
N	1.273105	1.685044	-0.465712
N	1.619195	2.112695	0.752882
N	3.417541	2.022576	-0.572307
C	-1.921592	-0.364763	-0.206858
C	-0.550368	0.163820	0.223831
C	-0.085478	1.280534	-0.735140
C	-3.361457	2.019415	-1.663786
C	-3.703255	1.712350	1.384074
C	-4.905918	-0.360119	-0.543377
C	0.469219	-0.974402	0.206478
C	0.859530	-1.567375	-0.992618
C	1.016903	-1.465866	1.384683
C	1.773958	-2.606353	-1.026012
C	1.933369	-2.508146	1.373592
C	2.361446	1.627774	-1.239402
C	2.302890	-3.062051	0.166346
C	2.913812	2.302133	0.642326
H	-1.842971	-0.829835	-1.195277
H	-2.173706	-1.189300	0.468739
H	-0.736611	2.148783	-0.625693
H	-0.135626	0.963526	-1.776353
H	-2.665727	2.841696	-1.491588
H	-4.342937	2.470104	-1.823529
H	-3.076975	1.537857	-2.601395
H	-2.923859	2.451649	1.564088
H	-3.700263	1.032862	2.236562
H	-4.663235	2.232041	1.375779
H	-4.799200	-0.911738	-1.479096
H	-5.840837	0.199751	-0.603326
H	-5.020191	-1.094946	0.255306
H	0.070502	1.234862	1.718387
H	0.441060	-1.228949	-1.933451
H	0.721079	-1.041503	2.333412
H	2.071658	-3.058416	-1.962493
H	2.355278	-2.884224	2.295976
H	2.337353	1.300088	-2.267139
H	3.509959	2.656550	1.468215

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	1.905916
Si1	C10	1.892356
Si1	C12	1.887558
Si1	C11	1.879047
F2	C19	1.337402
O3	C8	1.401780
O3	H34	0.970243
N4	C9	1.442902
N4	N5	1.337025
N4	C18	1.336549
N5	C20	1.313066
N6	C20	1.344332
N6	C18	1.310046
C7	C8	1.531388
C7	H22	1.095378
C7	H21	1.095192
C8	C9	1.543632
C8	C13	1.528204
C9	H23	1.090784
C9	H24	1.089557
C10	H26	1.091761
C10	H27	1.091759
C10	H25	1.090797
C11	H30	1.091654
C11	H29	1.090160
C11	H28	1.089232
C12	H31	1.091440
C12	H32	1.091385
C12	H33	1.091294
C13	C14	1.393482
C13	C15	1.389123
C14	C16	1.384474
C14	H35	1.083889
C15	C17	1.387941
C15	H36	1.080594
C16	C19	1.381719
C16	H37	1.081657
C17	C19	1.378695
C17	H38	1.081774
C18	H39	1.078982
C20	H40	1.078469

Total SCF energy

	Value	Units
Total Energy	-1174.47442265	Eh
Nuclear Repulsion	1748.89051615	Eh
Electronic Energy	-2923.36493880	Eh
One Electron Energy	-5082.16117332	Eh
Two Electron Energy	2158.79623452	Eh
Potential Energy	-2344.51548037	Eh
Kinetic Energy	1170.04105772	Eh
Virial Ratio	2.00378907
Dispersion correction	-0.020986516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.24202	30.34094	-0.90108
y	12.00603	-11.82771	0.17832
z	-3.90113	3.18750	-0.71363
μ [Debye]			2.95659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47442265	Eh
Final Single Point Energy	-1174.49540916
Nuclear Repulsion	1748.89051615	Eh
Dispersion correction	-0.020986516	Eh

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