simeconazole_CONF13_octanol

Title:	simeconazole_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206675
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_CONF13_octanol
Si	-2.471807	0.376104	-0.225485
F	0.926250	-5.285739	0.321122
O	0.143699	0.761629	1.541259
N	1.801984	2.320850	-0.370048
N	1.378136	3.128116	0.607450
N	1.957923	4.325264	-1.185975
C	-0.679104	0.759628	-0.731614
C	0.431515	0.329563	0.233018
C	1.809162	0.884666	-0.204495
C	-3.510520	0.825077	-1.737497
C	-3.031594	1.461025	1.210688
C	-2.773978	-1.434992	0.195468
C	0.569621	-1.184619	0.272825
C	0.746289	-1.904091	-0.907971
C	0.536598	-1.888451	1.472278
C	0.870911	-3.284061	-0.903942
C	0.654099	-3.271964	1.496795
C	2.139591	3.048594	-1.434008
C	0.815830	-3.946987	0.306064
C	1.486043	4.319960	0.072443
H	-0.648054	1.847040	-0.873440
H	-0.503765	0.343719	-1.728379
H	2.109451	0.460124	-1.160277
H	2.566410	0.613661	0.533483
H	-3.262502	0.202667	-2.600750
H	-3.361217	1.865882	-2.035328
H	-4.577645	0.695604	-1.540855
H	-2.789387	2.513032	1.040356
H	-2.572163	1.167283	2.154440
H	-4.114749	1.397520	1.340072
H	-3.847841	-1.619695	0.287497
H	-2.312984	-1.727741	1.139386
H	-2.395281	-2.107023	-0.577221
H	0.242712	1.725601	1.570438
H	0.785618	-1.395391	-1.863399
H	0.406494	-1.368007	2.409789
H	1.005713	-3.831239	-1.827946
H	0.616618	-3.812559	2.434017
H	2.507684	2.613439	-2.349993
H	1.216061	5.213972	0.613085

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	1.901852
Si1	C10	1.888566
Si1	C11	1.884942
Si1	C12	1.883767
F2	C19	1.343382
O3	C8	1.407485
O3	H34	0.969483
N4	C9	1.445712
N4	N5	1.336723
N4	C18	1.332517
N5	C20	1.310866
N6	C20	1.343992
N6	C18	1.313168
C7	C8	1.532627
C7	H21	1.097061
C7	H22	1.094196
C8	C9	1.548376
C8	C13	1.520988
C9	H24	1.091549
C9	H23	1.088085
C10	H26	1.092826
C10	H27	1.092789
C10	H25	1.092755
C11	H28	1.092884
C11	H30	1.092702
C11	H29	1.089967
C12	H31	1.093511
C12	H33	1.091827
C12	H32	1.090504
C13	C14	1.393962
C13	C15	1.391099
C14	C16	1.385592
C14	H35	1.083127
C15	C17	1.388710
C15	H36	1.080146
C16	C19	1.380804
C16	H37	1.082293
C17	C19	1.378279
C17	H38	1.082605
C18	H39	1.078833
C20	H40	1.079093

Solvation input


CPCM Dielectric	-0.02370754Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.49788924	Eh
Nuclear Repulsion	1751.87992778	Eh
Electronic Energy	-2926.37781702	Eh
One Electron Energy	-5088.24293489	Eh
Two Electron Energy	2161.86511787	Eh
Potential Energy	-2344.52082630	Eh
Kinetic Energy	1170.02293707	Eh
Virial Ratio	2.00382467
Dispersion correction	-0.021455672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69661	19.02715	0.33054
y	9.40738	-9.61351	-0.20613
z	-3.12384	2.15810	-0.96573
μ [Debye]			2.64686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49788924	Eh
Final Single Point Energy	-1174.51934491
CPCM Dielectric	-0.02370754	Eh
Nuclear Repulsion	1751.87992778	Eh
Dispersion correction	-0.021455672	Eh

Report data

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