Fosthiazate_CONF314_water

Title:	Fosthiazate_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383242
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_CONF314_water
S	0.585008	1.661753	0.636487
S	-3.850308	-0.565537	0.217176
P	0.322101	-0.092233	-0.417797
O	0.827098	-1.215184	0.588856
O	0.878736	-0.149461	-1.793650
O	-1.731979	-0.499920	1.782716
N	-1.372452	-0.281497	-0.478062
C	-2.125069	0.048064	-1.691730
C	2.306609	2.204753	0.202514
C	-3.463393	-0.653903	-1.553958
C	3.368228	1.134151	0.414884
C	-2.140160	-0.447844	0.647973
C	2.354672	2.833286	-1.177138
C	3.483401	0.617204	1.837884
C	0.906304	-2.603406	0.177465
C	2.278188	-2.931560	-0.354390
H	-1.600555	-0.305840	-2.574351
H	-2.255462	1.128759	-1.767886
H	2.450526	2.988323	0.952022
H	-4.236300	-0.153339	-2.131547
H	-3.407730	-1.697740	-1.857624
H	3.218557	0.309733	-0.286419
H	4.318553	1.592519	0.126111
H	3.333574	3.293028	-1.325070
H	1.601755	3.612009	-1.289061
H	2.209609	2.098660	-1.966542
H	4.281367	-0.121983	1.910638
H	3.719168	1.426575	2.530412
H	2.565407	0.143555	2.183117
H	0.685503	-3.176680	1.075985
H	0.130541	-2.830980	-0.556302
H	2.485085	-2.418529	-1.292623
H	3.054081	-2.671104	0.366154
H	2.339899	-4.004216	-0.540270

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	2.063275
S1	C9	1.856634
S2	C12	1.767497
S2	C10	1.815056
P3	N7	1.706154
P3	O5	1.485291
P3	O4	1.590406
O4	C15	1.450061
O6	C12	1.207048
N7	C12	1.372954
N7	C8	1.465617
C8	H17	1.085994
C8	H18	1.091194
C8	C10	1.517514
C9	C11	1.522605
C9	H19	1.093826
C9	C13	1.516840
C10	H21	1.088534
C10	H20	1.086995
C11	H23	1.093896
C11	C14	1.518364
C11	H22	1.092654
C13	H25	1.088954
C13	H24	1.091557
C13	H26	1.088061
C14	H27	1.090156
C14	H29	1.089147
C14	H28	1.090992
C15	H31	1.091793
C15	H30	1.088455
C15	C16	1.507521
C16	H33	1.090427
C16	H32	1.089169
C16	H34	1.090390

Solvation input


CPCM Dielectric	-0.03798434Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20355417	Eh
Nuclear Repulsion	1702.58818951	Eh
Electronic Energy	-3474.79174368	Eh
One Electron Energy	-5825.84295775	Eh
Two Electron Energy	2351.05121407	Eh
Potential Energy	-3539.43988599	Eh
Kinetic Energy	1767.23633181	Eh
Virial Ratio	2.00281073
Dispersion correction	-0.017673661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.46683	-23.31986	0.14697
y	-0.72444	0.49453	-0.22991
z	-5.26774	3.58456	-1.68317
μ [Debye]			4.33415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20355417	Eh
Final Single Point Energy	-1772.22122784
CPCM Dielectric	-0.03798434	Eh
Nuclear Repulsion	1702.58818951	Eh
Dispersion correction	-0.017673661	Eh

Report data

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