Fosthiazate_CONF57_octanol

Title:	Fosthiazate_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383259
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF57_octanol
S	1.685067	0.267388	0.570655
S	-3.378390	0.387094	0.470930
P	0.513213	-0.663794	-0.855989
O	0.473539	-2.188381	-0.437113
O	0.907987	-0.393129	-2.258000
O	-1.321281	-0.899099	1.509261
N	-1.107117	-0.159845	-0.651102
C	-1.766992	0.729853	-1.606375
C	1.735315	1.981574	-0.143375
C	-3.255730	0.618884	-1.324891
C	1.422238	2.972523	0.970313
C	-1.760966	-0.335766	0.538267
C	3.086766	2.208340	-0.791381
C	0.004851	2.876406	1.508551
C	1.148192	-2.835271	0.661476
C	0.450579	-4.140685	0.934713
H	-1.548767	0.424475	-2.626068
H	-1.421264	1.755597	-1.464579
H	0.954208	2.051972	-0.902775
H	-3.784989	1.520225	-1.625261
H	-3.700840	-0.238239	-1.828391
H	2.148142	2.861768	1.781319
H	1.584469	3.971537	0.554330
H	3.899623	2.112843	-0.070001
H	3.128812	3.215500	-1.211938
H	3.262860	1.500186	-1.600286
H	-0.730055	2.990168	0.708883
H	-0.181605	1.921769	2.001609
H	-0.183917	3.663623	2.239386
H	2.191547	-2.993624	0.385329
H	1.119116	-2.202400	1.549539
H	0.952635	-4.643957	1.761308
H	-0.589005	-3.981739	1.221188
H	0.480206	-4.805454	0.071094

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.857632
S1	P3	2.067766
S2	C12	1.772885
S2	C10	1.814868
P3	O5	1.481466
P3	N7	1.709214
P3	O4	1.581580
O4	C15	1.442401
O6	C12	1.205610
N7	C12	1.368600
N7	C8	1.462718
C8	H17	1.086578
C8	H18	1.091689
C8	C10	1.519174
C9	C13	1.515835
C9	H19	1.091683
C9	C11	1.523252
C10	H20	1.087544
C10	H21	1.089172
C11	H23	1.094253
C11	H22	1.094045
C11	C14	1.519185
C13	H24	1.090984
C13	H25	1.092249
C13	H26	1.089412
C14	H27	1.092015
C14	H28	1.090506
C14	H29	1.090625
C15	H31	1.090884
C15	H30	1.090836
C15	C16	1.505134
C16	H34	1.090245
C16	H33	1.089985
C16	H32	1.090230

Solvation input


CPCM Dielectric	-0.03032778Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.21132195	Eh
Nuclear Repulsion	1714.25059886	Eh
Electronic Energy	-3486.46192081	Eh
One Electron Energy	-5848.47843455	Eh
Two Electron Energy	2362.01651374	Eh
Potential Energy	-3539.43947907	Eh
Kinetic Energy	1767.22815712	Eh
Virial Ratio	2.00281976
Dispersion correction	-0.018017145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53194	-8.91989	-0.38795
y	9.04531	-7.65081	1.39450
z	2.23649	-2.50614	-0.26965
μ [Debye]			3.74243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21132195	Eh
Final Single Point Energy	-1772.22933909
CPCM Dielectric	-0.03032778	Eh
Nuclear Repulsion	1714.25059886	Eh
Dispersion correction	-0.018017145	Eh

Report data

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