simeconazole_CONF49_octanol

Title:	simeconazole_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206652
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_CONF49_octanol
Si	-3.131065	-0.000723	0.256518
F	1.818633	-4.203894	-0.541208
O	-0.327719	1.342670	1.263407
N	1.843916	2.075009	-0.387950
N	2.134588	2.989961	0.538781
N	3.921953	1.709713	0.121231
C	-1.796226	1.023858	-0.633192
C	-0.364156	0.971040	-0.090859
C	0.507630	1.946963	-0.914356
C	-3.345285	0.513648	2.055456
C	-2.804115	-1.853030	0.168763
C	-4.733241	0.371009	-0.667793
C	0.225030	-0.424711	-0.190053
C	0.795947	-1.060551	0.907041
C	0.224947	-1.093265	-1.412958
C	1.335233	-2.336141	0.797020
C	0.758937	-2.364515	-1.543486
C	2.915914	1.314225	-0.621876
C	1.303977	-2.968122	-0.427317
C	3.387870	2.735224	0.812626
H	-2.134105	2.068863	-0.620139
H	-1.813556	0.743727	-1.691128
H	0.060364	2.941702	-0.911179
H	0.568652	1.624929	-1.953331
H	-2.491611	0.229836	2.671645
H	-4.229870	0.034612	2.483010
H	-3.483846	1.592134	2.159767
H	-3.653599	-2.402664	0.583436
H	-1.918525	-2.151848	0.731490
H	-2.669964	-2.195867	-0.858992
H	-4.979574	1.435173	-0.641530
H	-5.578263	-0.165949	-0.230135
H	-4.674094	0.077934	-1.718623
H	-0.728772	2.213060	1.360644
H	0.825352	-0.574675	1.871283
H	-0.201729	-0.630316	-2.294155
H	1.774342	-2.824698	1.657294
H	0.747797	-2.875265	-2.497559
H	2.921649	0.506981	-1.337650
H	3.941949	3.315578	1.534349

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	1.903456
Si1	C12	1.886665
Si1	C10	1.883254
Si1	C11	1.882987
F2	C19	1.343493
O3	C8	1.404804
O3	H34	0.963264
N4	C9	1.441929
N4	C18	1.335175
N4	N5	1.334338
N5	C20	1.307898
N6	C20	1.347199
N6	C18	1.311767
C7	C8	1.532233
C7	H21	1.098348
C7	H22	1.094533
C8	C9	1.546151
C8	C13	1.518256
C9	H23	1.090671
C9	H24	1.089449
C10	H26	1.093055
C10	H27	1.092342
C10	H25	1.090412
C11	H28	1.093469
C11	H30	1.091702
C11	H29	1.090974
C12	H32	1.092671
C12	H31	1.092618
C12	H33	1.092536
C13	C15	1.393722
C13	C14	1.390631
C14	C16	1.389267
C14	H35	1.080140
C15	C17	1.385012
C15	H36	1.082997
C16	C19	1.378179
C16	H37	1.082394
C17	C19	1.381030
C17	H38	1.082241
C18	H39	1.078892
C20	H40	1.079212

Solvation input


CPCM Dielectric	-0.02901181Eh
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	-1174.49578013	Eh
Nuclear Repulsion	1770.85765270	Eh
Electronic Energy	-2945.35343283	Eh
One Electron Energy	-5126.21373109	Eh
Two Electron Energy	2180.86029826	Eh
Potential Energy	-2344.53586360	Eh
Kinetic Energy	1170.04008347	Eh
Virial Ratio	2.00380816
Dispersion correction	-0.022353976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.77675	25.72409	-2.05266
y	6.68692	-6.14821	0.53872
z	0.78121	-2.10765	-1.32644
μ [Debye]			6.36113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49578013	Eh
Final Single Point Energy	-1174.51813411
CPCM Dielectric	-0.02901181	Eh
Nuclear Repulsion	1770.8576527	Eh
Dispersion correction	-0.022353976	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License