simeconazole_CONF8_gas

Title:	simeconazole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206680
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_CONF8_gas
Si	-3.444667	0.612220	-0.059592
F	3.329411	-3.931046	0.344399
O	-0.792155	0.759677	1.215935
N	1.260201	1.707521	-0.654818
N	1.423483	2.323958	0.521031
N	3.387803	2.134902	-0.528730
C	-1.895329	-0.403456	-0.517394
C	-0.551414	0.146660	-0.024890
C	-0.032866	1.192848	-1.036206
C	-4.810886	-0.010071	-1.208411
C	-3.250163	2.467556	-0.340658
C	-3.964840	0.270661	1.715279
C	0.491703	-0.961405	0.091764
C	1.145860	-1.221650	1.289095
C	0.818975	-1.740351	-1.017042
C	2.104822	-2.220993	1.382466
C	1.772431	-2.741666	-0.944685
C	2.445902	1.593323	-1.261326
C	2.407000	-2.965849	0.262479
C	2.714731	2.561879	0.553403
H	-1.868832	-0.566986	-1.599278
H	-2.050670	-1.397529	-0.086113
H	-0.736098	2.022824	-1.116936
H	0.074564	0.749222	-2.025398
H	-4.967264	-1.085791	-1.108541
H	-4.583920	0.188993	-2.257284
H	-5.764070	0.473648	-0.988136
H	-2.995567	2.708669	-1.374765
H	-2.489326	2.901810	0.307585
H	-4.191159	2.976720	-0.122886
H	-4.916775	0.753561	1.944556
H	-3.224147	0.629737	2.427834
H	-4.096197	-0.798762	1.888919
H	-0.086188	1.401411	1.397701
H	0.901157	-0.650719	2.173145
H	0.315147	-1.581427	-1.963333
H	2.610361	-2.418268	2.318210
H	2.017526	-3.343576	-1.809438
H	2.572973	1.117001	-2.221061
H	3.180982	3.063437	1.386646

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	1.908305
Si1	C10	1.890393
Si1	C11	1.886558
Si1	C12	1.880800
F2	C19	1.337594
O3	C8	1.404775
O3	H34	0.971211
N4	C9	1.443041
N4	N5	1.337638
N4	C18	1.336705
N5	C20	1.313383
N6	C20	1.344004
N6	C18	1.310413
C7	C8	1.533393
C7	H22	1.094676
C7	H21	1.094494
C8	C9	1.544720
C8	C13	1.526273
C9	H23	1.090831
C9	H24	1.089425
C10	H25	1.091605
C10	H26	1.091455
C10	H27	1.091359
C11	H28	1.091940
C11	H30	1.091854
C11	H29	1.089802
C12	H31	1.091760
C12	H33	1.091362
C12	H32	1.088713
C13	C15	1.394028
C13	C14	1.388975
C14	C16	1.388169
C14	H35	1.080456
C15	C17	1.384538
C15	H36	1.083774
C16	C19	1.378584
C16	H37	1.081713
C17	C19	1.382093
C17	H38	1.081742
C18	H39	1.078944
C20	H40	1.078538

Total SCF energy

	Value	Units
Total Energy	-1174.47579168	Eh
Nuclear Repulsion	1753.04487117	Eh
Electronic Energy	-2927.52066284	Eh
One Electron Energy	-5090.50321398	Eh
Two Electron Energy	2162.98255114	Eh
Potential Energy	-2344.51346281	Eh
Kinetic Energy	1170.03767113	Eh
Virial Ratio	2.00379314
Dispersion correction	-0.021066743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.35683	30.63660	-0.72023
y	10.36666	-10.25966	0.10700
z	-2.92513	2.14597	-0.77916
μ [Debye]			2.71064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47579168	Eh
Final Single Point Energy	-1174.49685842
Nuclear Repulsion	1753.04487117	Eh
Dispersion correction	-0.021066743	Eh

Report data

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