simeconazole_CONF20_octanol

Title:	simeconazole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434199
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_CONF20_octanol
Si	-3.441621	0.788288	-0.239279
F	3.220671	-4.032523	0.135448
O	-0.717266	0.682997	1.534056
N	1.275153	1.670696	-0.457828
N	1.647866	2.077351	0.758479
N	3.417062	1.976956	-0.600066
C	-1.924527	-0.364701	-0.199638
C	-0.556433	0.163639	0.237381
C	-0.092439	1.285386	-0.715343
C	-3.360496	2.021564	-1.667273
C	-3.728997	1.723596	1.367363
C	-4.903824	-0.363143	-0.548348
C	0.467801	-0.971095	0.219666
C	0.858772	-1.553551	-0.985831
C	1.026544	-1.459774	1.394905
C	1.784522	-2.583517	-1.026308
C	1.953969	-2.494038	1.377035
C	2.340550	1.607549	-1.254835
C	2.320192	-3.035663	0.163863
C	2.940237	2.249435	0.626910
H	-1.843038	-0.820900	-1.191807
H	-2.187596	-1.192731	0.468809
H	-0.728537	2.162353	-0.590153
H	-0.155767	0.982096	-1.758743
H	-2.667247	2.845768	-1.488433
H	-4.344310	2.470102	-1.827549
H	-3.070382	1.544272	-2.605658
H	-2.963021	2.477838	1.549469
H	-3.746818	1.057431	2.231593
H	-4.692762	2.237538	1.332369
H	-4.790281	-0.923849	-1.479335
H	-5.840620	0.194791	-0.618725
H	-5.021705	-1.092264	0.256876
H	0.073040	1.197449	1.761137
H	0.439496	-1.212953	-1.924994
H	0.740158	-1.042640	2.350403
H	2.082569	-3.025386	-1.968339
H	2.383631	-2.867373	2.297817
H	2.285715	1.296534	-2.286359
H	3.557554	2.585081	1.445696

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	1.905920
Si1	C12	1.886625
Si1	C11	1.881139
Si1	C10	1.888576
F2	C19	1.343652
O3	C8	1.406046
O3	H34	0.969954
N4	C9	1.443983
N4	C18	1.332020
N4	N5	1.335547
N5	C20	1.310399
N6	C18	1.313035
N6	C20	1.344276
C7	H22	1.096203
C7	C8	1.530297
C7	H21	1.095060
C8	C9	1.543143
C8	C13	1.528722
C9	H24	1.088430
C9	H23	1.090580
C10	H27	1.092035
C10	H26	1.093053
C10	H25	1.091737
C11	H28	1.090304
C11	H30	1.092796
C11	H29	1.091323
C12	H31	1.092712
C12	H32	1.092625
C12	H33	1.092657
C13	C15	1.390032
C13	C14	1.394753
C14	C16	1.385454
C14	H35	1.083433
C15	H36	1.081200
C15	C17	1.389294
C16	H37	1.082360
C16	C19	1.381262
C17	C19	1.378138
C17	H38	1.082510
C18	H39	1.078786
C20	H40	1.078957

Solvation input


CPCM Dielectric	-0.02530870Eh
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	-1174.49681826	Eh
Nuclear Repulsion	1749.63576988	Eh
Electronic Energy	-2924.13258814	Eh
One Electron Energy	-5083.77425482	Eh
Two Electron Energy	2159.64166669	Eh
Potential Energy	-2344.52306541	Eh
Kinetic Energy	1170.02624714	Eh
Virial Ratio	2.00382092
Dispersion correction	-0.021034977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.40642	30.18956	-1.21686
y	12.04191	-11.76538	0.27653
z	-3.88586	2.63634	-1.24952
μ [Debye]			4.48865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49681826	Eh
Final Single Point Energy	-1174.51785324
CPCM Dielectric	-0.0253087	Eh
Nuclear Repulsion	1749.63576988	Eh
Dispersion correction	-0.021034977	Eh

Report data

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