simeconazole_CONF6_gas

Title:	simeconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206682
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_CONF6_gas
Si	-3.124499	-0.185854	-0.010093
F	1.945222	-4.041790	0.128492
O	-0.654288	1.618383	1.097044
N	1.782882	2.079508	-0.508963
N	2.013904	2.466392	0.749740
N	3.932767	1.896848	-0.245750
C	-1.825118	0.947094	-0.829786
C	-0.449747	1.055098	-0.169188
C	0.433973	1.999664	-1.015235
C	-4.757427	0.268952	-0.844655
C	-3.285934	0.073667	1.844992
C	-2.752026	-1.998455	-0.371239
C	0.218756	-0.313001	-0.082784
C	0.515726	-1.034767	-1.237256
C	0.527008	-0.887237	1.143861
C	1.097279	-2.289649	-1.178747
C	1.108566	-2.144883	1.224938
C	2.939164	1.733724	-1.083765
C	1.386060	-2.829066	0.060335
C	3.316052	2.341218	0.863005
H	-2.254243	1.953018	-0.900041
H	-1.717457	0.594926	-1.861616
H	-0.008608	2.998074	-1.019775
H	0.495050	1.658577	-2.047962
H	-5.038749	1.304477	-0.644887
H	-5.573048	-0.361801	-0.486938
H	-4.708987	0.147539	-1.928448
H	-3.422102	1.125034	2.098131
H	-2.403624	-0.275617	2.380052
H	-4.146959	-0.477407	2.228890
H	-3.582775	-2.629961	-0.049789
H	-1.857025	-2.348235	0.143825
H	-2.603954	-2.176935	-1.437647
H	0.187198	1.979159	1.418528
H	0.277884	-0.628813	-2.213757
H	0.298299	-0.357847	2.057636
H	1.319710	-2.845815	-2.079383
H	1.343615	-2.586906	2.183901
H	3.008390	1.375259	-2.099070
H	3.834936	2.582386	1.777160

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	1.908889
Si1	C10	1.889390
Si1	C12	1.885387
Si1	C11	1.880094
F2	C19	1.337164
O3	C8	1.400882
O3	H34	0.970366
N4	C9	1.442998
N4	N5	1.336931
N4	C18	1.336769
N5	C20	1.313045
N6	C20	1.344299
N6	C18	1.310010
C7	C8	1.529608
C7	H21	1.095886
C7	H22	1.095576
C8	C9	1.545627
C8	C13	1.525142
C9	H23	1.092118
C9	H24	1.089310
C10	H27	1.091648
C10	H25	1.091495
C10	H26	1.091352
C11	H30	1.091982
C11	H28	1.089951
C11	H29	1.089385
C12	H31	1.091913
C12	H33	1.091332
C12	H32	1.090259
C13	C14	1.393536
C13	C15	1.389037
C14	C16	1.384325
C14	H35	1.083938
C15	C17	1.387969
C15	H36	1.080531
C16	C19	1.381915
C16	H37	1.081638
C17	C19	1.378916
C17	H38	1.081777
C18	H39	1.078950
C20	H40	1.078463

Total SCF energy

	Value	Units
Total Energy	-1174.47678717	Eh
Nuclear Repulsion	1781.08234929	Eh
Electronic Energy	-2955.55913647	Eh
One Electron Energy	-5146.66333453	Eh
Two Electron Energy	2191.10419807	Eh
Potential Energy	-2344.52053287	Eh
Kinetic Energy	1170.04374570	Eh
Virial Ratio	2.00378878
Dispersion correction	-0.022499078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.61689	26.05685	-0.56004
y	4.88948	-4.58786	0.30162
z	-2.24880	1.39213	-0.85668
μ [Debye]			2.71212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47678717	Eh
Final Single Point Energy	-1174.49928625
Nuclear Repulsion	1781.08234929	Eh
Dispersion correction	-0.022499078	Eh

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