Fosthiazate_CONF450_octanol

Title:	Fosthiazate_CONF450_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383277
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_CONF450_octanol
S	0.973236	1.255694	0.722076
S	-3.541805	-0.788292	0.569789
P	0.490436	-0.235182	-0.622057
O	1.129153	-1.539669	0.027414
O	0.843497	0.039359	-2.035596
O	-1.190422	-0.938395	1.761734
N	-1.196471	-0.450338	-0.478242
C	-2.116362	0.029414	-1.509366
C	2.465634	1.990343	-0.092110
C	-3.438729	-0.667690	-1.238663
C	2.697798	3.349547	0.560342
C	-1.779389	-0.746612	0.728263
C	3.664973	1.073766	0.048869
C	1.602738	4.373192	0.309949
C	0.877420	-2.845104	-0.545735
C	1.949640	-3.786453	-0.064740
H	-1.748106	-0.224951	-2.499460
H	-2.224212	1.113772	-1.440956
H	2.218199	2.134875	-1.144694
H	-4.277822	-0.092897	-1.623815
H	-3.465418	-1.668102	-1.668285
H	2.864528	3.222247	1.634126
H	3.640331	3.726352	0.152741
H	4.538939	1.542580	-0.408425
H	3.513845	0.116257	-0.449171
H	3.895582	0.878389	1.096623
H	1.422406	4.504332	-0.758555
H	0.656417	4.092224	0.773382
H	1.887127	5.343737	0.717814
H	-0.109933	-3.182733	-0.224368
H	0.878141	-2.783530	-1.636068
H	1.756914	-4.781355	-0.467253
H	2.938224	-3.474360	-0.401850
H	1.957663	-3.862895	1.022860

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	P3	2.064582
S1	C9	1.851988
S2	C12	1.770017
S2	C10	1.815398
P3	O4	1.591056
P3	N7	1.706643
P3	O5	1.482605
O4	C15	1.447767
O6	C12	1.204876
N7	C8	1.462730
N7	C12	1.372307
C8	H18	1.091853
C8	H17	1.086554
C8	C10	1.519174
C9	H19	1.090893
C9	C11	1.525460
C9	C13	1.516048
C10	H21	1.089087
C10	H20	1.087569
C11	C14	1.519770
C11	H22	1.094082
C11	H23	1.093841
C13	H26	1.090477
C13	H25	1.089820
C13	H24	1.092118
C14	H29	1.090499
C14	H27	1.091521
C14	H28	1.090521
C15	H30	1.091850
C15	H31	1.092070
C15	C16	1.505706
C16	H34	1.090313
C16	H33	1.090112
C16	H32	1.090408

Solvation input


CPCM Dielectric	-0.03101043Eh
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	-1772.21380895	Eh
Nuclear Repulsion	1674.82349000	Eh
Electronic Energy	-3447.03729895	Eh
One Electron Energy	-5769.99805384	Eh
Two Electron Energy	2322.96075489	Eh
Potential Energy	-3539.44937531	Eh
Kinetic Energy	1767.23556637	Eh
Virial Ratio	2.00281697
Dispersion correction	-0.015696796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.58361	-18.00529	-0.42168
y	6.22352	-6.27467	-0.05115
z	-5.37110	3.77731	-1.59378
μ [Debye]			4.19248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21380895	Eh
Final Single Point Energy	-1772.22950574
CPCM Dielectric	-0.03101043	Eh
Nuclear Repulsion	1674.82349	Eh
Dispersion correction	-0.015696796	Eh

Report data

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