simeconazole_CONF3_octanol

Title:	simeconazole_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206662
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_CONF3_octanol
Si	-3.199599	-0.163069	-0.087249
F	2.241332	-3.890843	0.566474
O	-0.770731	1.638810	0.933212
N	1.743399	2.020706	-0.625543
N	1.940203	2.508917	0.602191
N	3.876771	1.832744	-0.281309
C	-1.808004	0.762852	-0.995125
C	-0.478094	0.980188	-0.275334
C	0.408669	1.886917	-1.158937
C	-4.594477	-0.280129	-1.353904
C	-3.837605	0.768489	1.418687
C	-2.701007	-1.908148	0.417182
C	0.248996	-0.338340	-0.034271
C	0.587095	-1.162289	-1.106589
C	0.609296	-0.745846	1.244587
C	1.256711	-2.360250	-0.916901
C	1.281797	-1.942177	1.457495
C	2.903902	1.611008	-1.135265
C	1.592724	-2.730388	0.370528
C	3.234035	2.376990	0.766276
H	-2.212865	1.739586	-1.288429
H	-1.635066	0.229414	-1.934837
H	-0.046038	2.876062	-1.238560
H	0.499370	1.483943	-2.165910
H	-5.469087	-0.787565	-0.940108
H	-4.289348	-0.837059	-2.243090
H	-4.922346	0.707365	-1.687631
H	-4.733027	0.282450	1.814910
H	-4.110277	1.797430	1.173406
H	-3.102680	0.806380	2.222852
H	-3.579477	-2.466368	0.752285
H	-1.979820	-1.917708	1.235380
H	-2.260646	-2.465867	-0.411846
H	0.043468	2.036896	1.279214
H	0.327509	-0.881188	-2.120124
H	0.356314	-0.140704	2.103924
H	1.511839	-2.992778	-1.757263
H	1.555580	-2.252329	2.457770
H	2.991872	1.171332	-2.116317
H	3.729727	2.689855	1.671986

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	1.902132
Si1	C10	1.887804
Si1	C12	1.883705
Si1	C11	1.882205
F2	C19	1.343779
O3	C8	1.407126
O3	H34	0.970108
N4	C9	1.443576
N4	N5	1.335819
N4	C18	1.332080
N5	C20	1.310851
N6	C20	1.344153
N6	C18	1.313348
C7	C8	1.527742
C7	H21	1.097246
C7	H22	1.094314
C8	C9	1.545723
C8	C13	1.524889
C9	H23	1.091561
C9	H24	1.088398
C10	H27	1.092710
C10	H26	1.092669
C10	H25	1.092548
C11	H28	1.093164
C11	H29	1.092352
C11	H30	1.090060
C12	H31	1.093441
C12	H33	1.091905
C12	H32	1.090711
C13	C14	1.393940
C13	C15	1.389732
C14	C16	1.385452
C14	H35	1.083354
C15	C17	1.388811
C15	H36	1.081044
C16	C19	1.381079
C16	H37	1.082308
C17	C19	1.378205
C17	H38	1.082452
C18	H39	1.078664
C20	H40	1.078845

Solvation input


CPCM Dielectric	-0.02516032Eh
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	-1174.49910323	Eh
Nuclear Repulsion	1777.50791683	Eh
Electronic Energy	-2952.00702006	Eh
One Electron Energy	-5139.69884089	Eh
Two Electron Energy	2187.69182083	Eh
Potential Energy	-2344.53154771	Eh
Kinetic Energy	1170.03244448	Eh
Virial Ratio	2.00381755
Dispersion correction	-0.022284397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.69259	26.88205	-0.81053
y	4.63019	-4.31294	0.31725
z	-3.51028	2.03042	-1.47986
μ [Debye]			4.36390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49910323	Eh
Final Single Point Energy	-1174.52138763
CPCM Dielectric	-0.02516032	Eh
Nuclear Repulsion	1777.50791683	Eh
Dispersion correction	-0.022284397	Eh

Report data

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