simeconazole_CONF32_water

Title:	simeconazole_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206613
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_CONF32_water
Si	-3.239795	0.040568	0.150002
F	2.185423	-3.938466	-0.519153
O	-0.608258	1.301926	1.321218
N	1.775199	2.012108	-0.251452
N	2.738377	1.398344	-0.945588
N	3.504892	2.022801	1.068577
C	-1.858340	1.017539	-0.723249
C	-0.484069	0.997723	-0.052956
C	0.413284	2.059886	-0.726145
C	-3.904456	1.009828	1.624747
C	-2.691680	-1.669736	0.712294
C	-4.626037	-0.141089	-1.114920
C	0.201401	-0.351323	-0.154768
C	0.839492	-0.925937	0.939424
C	0.267482	-1.011375	-1.378750
C	1.510304	-2.135928	0.825594
C	0.930419	-2.220809	-1.513321
C	2.243897	2.364303	0.946357
C	1.540716	-2.764427	-0.400795
C	3.748991	1.434529	-0.117160
H	-2.200950	2.058364	-0.796708
H	-1.786301	0.677018	-1.759102
H	0.006475	3.055232	-0.538662
H	0.437550	1.915738	-1.804163
H	-4.827518	0.559935	1.997498
H	-4.135639	2.042130	1.352845
H	-3.201203	1.037801	2.458113
H	-3.547767	-2.229235	1.097347
H	-1.947713	-1.621462	1.507888
H	-2.259383	-2.251726	-0.103581
H	-5.494266	-0.643955	-0.683583
H	-4.307011	-0.726974	-1.979583
H	-4.963909	0.829046	-1.485861
H	-1.128656	2.108545	1.406272
H	0.822306	-0.441925	1.904964
H	-0.196925	-0.586326	-2.259302
H	1.999518	-2.578379	1.683603
H	0.972659	-2.726690	-2.468920
H	1.652697	2.882888	1.683083
H	4.710263	1.023858	-0.384735

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	1.904063
Si1	C10	1.885766
Si1	C12	1.885390
Si1	C11	1.881952
F2	C19	1.344628
O3	C8	1.412911
O3	H34	0.963682
N4	C9	1.443062
N4	N5	1.336504
N4	C18	1.333591
N5	C20	1.307265
N6	C20	1.345965
N6	C18	1.312124
C7	C8	1.529152
C7	H21	1.098223
C7	H22	1.092765
C8	C9	1.544868
C8	C13	1.516628
C9	H23	1.091493
C9	H24	1.087883
C10	H25	1.092424
C10	H26	1.092256
C10	H27	1.090801
C11	H28	1.092790
C11	H30	1.091442
C11	H29	1.090315
C12	H33	1.092207
C12	H31	1.092130
C12	H32	1.092099
C13	C15	1.392181
C13	C14	1.390898
C14	C16	1.388173
C14	H35	1.080199
C15	C17	1.385758
C15	H36	1.082457
C16	C19	1.378392
C16	H37	1.082254
C17	C19	1.380470
C17	H38	1.082067
C18	H39	1.077596
C20	H40	1.079023

Solvation input


CPCM Dielectric	-0.03541904Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.48765639	Eh
Nuclear Repulsion	1782.31943561	Eh
Electronic Energy	-2956.80709200	Eh
One Electron Energy	-5149.44473543	Eh
Two Electron Energy	2192.63764343	Eh
Potential Energy	-2344.55119040	Eh
Kinetic Energy	1170.06353401	Eh
Virial Ratio	2.00378110
Dispersion correction	-0.022694318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.44639	26.88127	-2.56513
y	7.83307	-6.28848	1.54458
z	1.21252	-1.80235	-0.58983
μ [Debye]			7.75707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48765639	Eh
Final Single Point Energy	-1174.51035071
CPCM Dielectric	-0.03541904	Eh
Nuclear Repulsion	1782.31943561	Eh
Dispersion correction	-0.022694318	Eh

Report data

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