simeconazole_CONF27_octanol

Title:	simeconazole_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434196
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_CONF27_octanol
Si	-3.453254	0.671996	-0.184149
F	3.283726	-3.968109	-0.292839
O	-0.909568	0.444125	1.357476
N	1.290126	1.765557	-0.118065
N	1.417718	2.032811	1.184648
N	3.407409	2.132269	0.176696
C	-1.868337	-0.261361	-0.682313
C	-0.570741	0.143344	0.023738
C	0.008613	1.392614	-0.671042
C	-4.178341	-0.046146	1.397947
C	-4.680173	0.358832	-1.584249
C	-3.252809	2.536158	0.004239
C	0.465985	-0.975910	-0.043844
C	0.884627	-1.467773	-1.280149
C	1.023827	-1.526138	1.104233
C	1.831531	-2.474411	-1.375729
C	1.974597	-2.536903	1.030240
C	2.484235	1.820674	-0.704714
C	2.363759	-2.992391	-0.210680
C	2.704169	2.246537	1.315983
H	-1.741574	-0.206917	-1.767652
H	-2.075487	-1.316972	-0.474663
H	-0.677215	2.234304	-0.571581
H	0.155336	1.214348	-1.734633
H	-5.145321	0.410832	1.623275
H	-3.530963	0.113917	2.261077
H	-4.345101	-1.122578	1.308703
H	-5.662538	0.779278	-1.355658
H	-4.822546	-0.708471	-1.770627
H	-4.347364	0.809043	-2.522637
H	-2.885863	3.015318	-0.905886
H	-2.583803	2.806920	0.822214
H	-4.225290	2.984940	0.224585
H	-0.198532	0.972573	1.754928
H	0.467861	-1.072443	-2.198629
H	0.720084	-1.181448	2.082820
H	2.147158	-2.849543	-2.340577
H	2.402661	-2.958711	1.930483
H	2.629900	1.636201	-1.757598
H	3.146121	2.495943	2.268071

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	1.884348
Si1	C11	1.887772
Si1	C7	1.905593
Si1	C10	1.882686
F2	C19	1.343546
O3	H34	0.970978
O3	C8	1.408591
N4	C9	1.444696
N4	C18	1.331575
N4	N5	1.335951
N5	C20	1.310681
N6	C20	1.343718
N6	C18	1.313859
C7	C8	1.531682
C7	H22	1.095602
C7	H21	1.094072
C8	C9	1.542416
C8	C13	1.527121
C9	H24	1.088362
C9	H23	1.090273
C10	H26	1.090739
C10	H25	1.093001
C10	H27	1.092922
C11	H29	1.092768
C11	H30	1.092714
C11	H28	1.092735
C12	H32	1.090855
C12	H33	1.093470
C12	H31	1.092049
C13	C15	1.389971
C13	C14	1.394862
C14	H35	1.083321
C14	C16	1.385310
C15	C17	1.389635
C15	H36	1.081066
C16	C19	1.381633
C16	H37	1.082255
C17	C19	1.377969
C17	H38	1.082404
C18	H39	1.078802
C20	H40	1.078887

Solvation input


CPCM Dielectric	-0.02464529Eh
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	-1174.49734807	Eh
Nuclear Repulsion	1751.71276084	Eh
Electronic Energy	-2926.21010891	Eh
One Electron Energy	-5088.00432076	Eh
Two Electron Energy	2161.79421186	Eh
Potential Energy	-2344.52630076	Eh
Kinetic Energy	1170.02895268	Eh
Virial Ratio	2.00381905
Dispersion correction	-0.020985069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.26306	30.32408	-0.93898
y	11.45765	-10.97214	0.48551
z	-2.93255	1.57624	-1.35631
μ [Debye]			4.37084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49734807	Eh
Final Single Point Energy	-1174.51833314
CPCM Dielectric	-0.02464529	Eh
Nuclear Repulsion	1751.71276084	Eh
Dispersion correction	-0.020985069	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License