simeconazole_CONF16_octanol

Title:	simeconazole_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206670
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_CONF16_octanol
Si	-2.438396	0.297922	-0.218647
F	0.680690	-5.246243	0.171089
O	0.262599	0.786699	1.622596
N	1.864440	2.348943	-0.336790
N	1.531442	3.148450	0.680862
N	2.024585	4.363146	-1.127034
C	-0.668412	0.875830	-0.609299
C	0.471970	0.383546	0.291843
C	1.842633	0.910521	-0.196388
C	-3.538696	1.284993	-1.392827
C	-2.948485	0.676439	1.553420
C	-2.708942	-1.534645	-0.567026
C	0.550607	-1.134100	0.280104
C	0.718585	-1.815193	-0.924760
C	0.440458	-1.880400	1.448793
C	0.767247	-3.198530	-0.973166
C	0.480660	-3.268740	1.419894
C	2.151235	3.086647	-1.408329
C	0.642016	-3.904001	0.207363
C	1.639999	4.346641	0.160846
H	-0.699738	1.972152	-0.586347
H	-0.463100	0.622665	-1.655162
H	2.093196	0.496940	-1.171140
H	2.623327	0.608510	0.504291
H	-3.437071	2.361665	-1.236468
H	-4.593817	1.036998	-1.254460
H	-3.295009	1.085574	-2.439274
H	-4.015519	0.482869	1.688233
H	-2.774297	1.722292	1.815106
H	-2.410787	0.063076	2.276603
H	-2.401262	-1.807905	-1.578224
H	-3.771702	-1.776801	-0.477635
H	-2.171355	-2.182614	0.127046
H	0.383830	1.746617	1.671417
H	0.803242	-1.271781	-1.857952
H	0.311014	-1.389558	2.402369
H	0.895826	-3.716945	-1.914549
H	0.386478	-3.842980	2.332714
H	2.444817	2.659005	-2.354204
H	1.434179	5.237540	0.733688

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	1.902480
Si1	C10	1.887768
Si1	C12	1.884904
Si1	C11	1.882468
F2	C19	1.343289
O3	C8	1.406155
O3	H34	0.968774
N4	C9	1.445422
N4	N5	1.336306
N4	C18	1.332162
N5	C20	1.310673
N6	C20	1.344178
N6	C18	1.313247
C7	C8	1.534559
C7	H21	1.097010
C7	H22	1.095479
C8	C9	1.547511
C8	C13	1.519727
C9	H24	1.091625
C9	H23	1.088105
C10	H27	1.092796
C10	H25	1.092702
C10	H26	1.092670
C11	H28	1.092797
C11	H29	1.092076
C11	H30	1.090104
C12	H32	1.093659
C12	H31	1.091723
C12	H33	1.091146
C13	C14	1.394203
C13	C15	1.391018
C14	C16	1.385039
C14	H35	1.083195
C15	C17	1.389223
C15	H36	1.080273
C16	C19	1.380949
C16	H37	1.082353
C17	C19	1.378341
C17	H38	1.082526
C18	H39	1.078771
C20	H40	1.078986

Solvation input


CPCM Dielectric	-0.02423481Eh
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	-1174.49823184	Eh
Nuclear Repulsion	1755.39247883	Eh
Electronic Energy	-2929.89071068	Eh
One Electron Energy	-5095.22472528	Eh
Two Electron Energy	2165.33401460	Eh
Potential Energy	-2344.52454628	Eh
Kinetic Energy	1170.02631444	Eh
Virial Ratio	2.00382207
Dispersion correction	-0.021720341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.19631	18.46149	0.26518
y	8.67615	-8.87423	-0.19809
z	-2.95183	1.94831	-1.00352
μ [Debye]			2.68591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49823184	Eh
Final Single Point Energy	-1174.51995218
CPCM Dielectric	-0.02423481	Eh
Nuclear Repulsion	1755.39247883	Eh
Dispersion correction	-0.021720341	Eh

Report data

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