simeconazole_CONF14_octanol

Title:	simeconazole_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434204
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_CONF14_octanol
Si	-2.477994	0.325263	-0.180272
F	0.927130	-5.264070	0.151293
O	0.195840	0.741815	1.587871
N	1.792235	2.356171	-0.338583
N	1.417744	3.140188	0.676808
N	1.920284	4.379271	-1.112065
C	-0.702195	0.813542	-0.655819
C	0.438387	0.350810	0.257995
C	1.801458	0.916153	-0.207695
C	-2.735445	-1.535836	-0.057007
C	-3.553831	0.985276	-1.583629
C	-3.020900	1.147807	1.424737
C	0.574860	-1.163715	0.245596
C	0.568959	-1.905818	1.422095
C	0.718872	-1.844399	-0.962118
C	0.684200	-3.289800	1.398453
C	0.841051	-3.223677	-1.006089
C	2.084177	3.107910	-1.398743
C	0.815991	-3.925706	0.182605
C	1.507449	4.344031	0.166390
H	-0.707841	1.909425	-0.707815
H	-0.524040	0.486709	-1.685149
H	2.074634	0.513477	-1.181372
H	2.579711	0.628666	0.502226
H	-3.798329	-1.758884	0.070337
H	-2.207235	-1.978132	0.788591
H	-2.402037	-2.055036	-0.957642
H	-3.429700	2.062651	-1.717259
H	-4.614510	0.804197	-1.393722
H	-3.311624	0.511093	-2.537744
H	-2.529100	0.715210	2.296408
H	-4.098840	1.037902	1.568115
H	-2.803738	2.218494	1.423662
H	0.291606	1.704378	1.643334
H	0.462847	-1.416883	2.379424
H	0.731129	-1.304953	-1.901243
H	0.669452	-3.859857	2.318477
H	0.950755	-3.740560	-1.950582
H	2.408726	2.693048	-2.340090
H	1.268323	5.225274	0.741064

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	C10	1.882861
Si1	C7	1.902110
Si1	C12	1.883449
Si1	C11	1.887446
F2	C19	1.343336
O3	H34	0.968904
O3	C8	1.407226
N4	C9	1.445984
N4	C18	1.332021
N4	N5	1.336393
N5	C20	1.310653
N6	C18	1.313546
N6	C20	1.343920
C7	H21	1.097130
C7	H22	1.094568
C7	C8	1.533005
C8	C13	1.520712
C8	C9	1.547399
C9	H23	1.088494
C9	H24	1.091931
C10	H25	1.093476
C10	H27	1.091729
C10	H26	1.090719
C11	H28	1.092704
C11	H29	1.092655
C11	H30	1.092634
C12	H33	1.092489
C12	H32	1.092973
C12	H31	1.090329
C13	C14	1.391007
C13	C15	1.393787
C14	C16	1.388973
C14	H35	1.080183
C15	C17	1.385377
C15	H36	1.083101
C16	C19	1.378416
C16	H37	1.082417
C17	H38	1.082252
C17	C19	1.380748
C18	H39	1.078692
C20	H40	1.078898

Solvation input


CPCM Dielectric	-0.02381025Eh
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	-1174.49798760	Eh
Nuclear Repulsion	1752.46530301	Eh
Electronic Energy	-2926.96329061	Eh
One Electron Energy	-5089.38702208	Eh
Two Electron Energy	2162.42373147	Eh
Potential Energy	-2344.52747993	Eh
Kinetic Energy	1170.02949233	Eh
Virial Ratio	2.00381913
Dispersion correction	-0.021523847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.75411	19.02785	0.27374
y	8.98682	-9.17603	-0.18921
z	-2.61431	1.62379	-0.99052
μ [Debye]			2.65597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.4979876	Eh
Final Single Point Energy	-1174.51951145
CPCM Dielectric	-0.02381025	Eh
Nuclear Repulsion	1752.46530301	Eh
Dispersion correction	-0.021523847	Eh

Report data

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