simeconazole_CONF9_octanol

Title:	simeconazole_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434185
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF9_octanol
Si	-3.125691	-0.197217	-0.074616
F	1.974264	-3.926727	0.558677
O	-0.676528	1.776606	0.983423
N	1.791318	2.039012	-0.646842
N	2.041252	2.469659	0.592950
N	3.922422	1.743349	-0.365995
C	-1.822673	0.924699	-0.898825
C	-0.457934	1.099380	-0.230040
C	0.435880	1.967986	-1.143660
C	-2.666085	-2.017999	-0.239437
C	-4.700656	0.089571	-1.074265
C	-3.465396	0.201902	1.743233
C	0.211256	-0.251080	-0.005581
C	0.581264	-1.043380	-1.091172
C	0.450284	-0.735760	1.274452
C	1.173688	-2.282455	-0.913496
C	1.043224	-1.975930	1.475253
C	2.918910	1.596589	-1.200897
C	1.396079	-2.727703	0.375096
C	3.331046	2.274016	0.717875
H	-2.268810	1.915523	-1.045139
H	-1.682874	0.519257	-1.906979
H	0.021125	2.975505	-1.207995
H	0.482572	1.566123	-2.153993
H	-2.433771	-2.290264	-1.270850
H	-3.506635	-2.641949	0.076960
H	-1.809042	-2.295960	0.375596
H	-5.519210	-0.535614	-0.709347
H	-4.561722	-0.146691	-2.131884
H	-5.037296	1.127289	-1.014834
H	-2.770585	0.936073	2.147277
H	-3.387145	-0.694839	2.361958
H	-4.474795	0.597082	1.878328
H	0.175794	2.104058	1.312161
H	0.403187	-0.705831	-2.105174
H	0.164201	-0.155344	2.140324
H	1.456145	-2.889755	-1.763562
H	1.226639	-2.345426	2.475929
H	2.962753	1.192060	-2.199789
H	3.860921	2.528218	1.622583

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	C12	1.891896
Si1	C10	1.885113
Si1	C11	1.887342
Si1	C7	1.906796
F2	C19	1.343748
O3	H34	0.970436
O3	C8	1.406738
N4	N5	1.336042
N4	C18	1.331983
N4	C9	1.445367
N5	C20	1.310516
N6	C20	1.343915
N6	C18	1.313635
C7	C8	1.529804
C7	H22	1.095583
C7	H21	1.096439
C8	C13	1.523791
C8	C9	1.545342
C9	H24	1.088323
C9	H23	1.091446
C10	H25	1.091747
C10	H27	1.090894
C10	H26	1.093593
C11	H29	1.092557
C11	H28	1.092727
C11	H30	1.092574
C12	H31	1.088587
C12	H33	1.092385
C12	H32	1.092286
C13	C14	1.393970
C13	C15	1.389436
C14	C16	1.384862
C14	H35	1.083444
C15	C17	1.389216
C15	H36	1.080954
C16	C19	1.381366
C16	H37	1.082223
C17	C19	1.378410
C17	H38	1.082368
C18	H39	1.078588
C20	H40	1.078834

Solvation input


CPCM Dielectric	-0.02487490Eh
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	-1174.49603854	Eh
Nuclear Repulsion	1784.57597908	Eh
Electronic Energy	-2959.07201762	Eh
One Electron Energy	-5153.80159264	Eh
Two Electron Energy	2194.72957502	Eh
Potential Energy	-2344.52989995	Eh
Kinetic Energy	1170.03386141	Eh
Virial Ratio	2.00381372
Dispersion correction	-0.022554637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.77186	25.97226	-0.79960
y	4.29958	-3.94181	0.35777
z	-3.46784	2.00065	-1.46719
μ [Debye]			4.34343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49603854	Eh
Final Single Point Energy	-1174.51859318
CPCM Dielectric	-0.0248749	Eh
Nuclear Repulsion	1784.57597908	Eh
Dispersion correction	-0.022554637	Eh

Report data

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