Fosthiazate_CONF190_water

Title:	Fosthiazate_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383252
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_CONF190_water
S	1.566817	0.203908	0.753427
S	-3.383474	0.562736	0.447302
P	0.462825	-0.857275	-0.624748
O	0.374034	-2.315370	0.004205
O	0.933523	-0.754209	-2.028993
O	-1.463758	-0.728975	1.712020
N	-1.138519	-0.289348	-0.517563
C	-1.888748	0.148074	-1.698034
C	1.659336	1.839397	-0.121416
C	-2.904259	1.159292	-1.198440
C	1.411929	2.945706	0.896281
C	-1.833384	-0.261360	0.662586
C	2.999370	1.962300	-0.819707
C	0.007879	2.959912	1.476261
C	1.293696	-3.374968	-0.361075
C	2.601378	-3.279918	0.383374
H	-2.382732	-0.708027	-2.158412
H	-1.226513	0.602988	-2.428603
H	0.856077	1.861168	-0.861772
H	-2.474544	2.155616	-1.106776
H	-3.774514	1.202822	-1.848326
H	2.156444	2.885025	1.695122
H	1.598972	3.891286	0.379107
H	3.052626	2.917932	-1.344728
H	3.142456	1.169027	-1.552170
H	3.824459	1.924884	-0.107813
H	-0.128435	3.821653	2.129564
H	-0.743803	3.024296	0.686863
H	-0.200220	2.065776	2.064353
H	0.767476	-4.292901	-0.107222
H	1.450415	-3.366653	-1.440073
H	3.197931	-4.163707	0.155842
H	3.181340	-2.405894	0.088290
H	2.447168	-3.250143	1.461484

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	1.857077
S1	P3	2.060164
S2	C10	1.814936
S2	C12	1.768689
P3	N7	1.702449
P3	O4	1.590442
P3	O5	1.484616
O4	C15	1.449812
O6	C12	1.206896
N7	C8	1.465501
N7	C12	1.369807
C8	H17	1.090356
C8	H18	1.085925
C8	C10	1.517702
C9	H19	1.092623
C9	C13	1.516050
C9	C11	1.523429
C10	H20	1.088907
C10	H21	1.087010
C11	H23	1.093881
C11	H22	1.093678
C11	C14	1.519189
C13	H25	1.089155
C13	H26	1.090397
C13	H24	1.091657
C14	H28	1.091934
C14	H27	1.089947
C14	H29	1.090246
C15	H31	1.090352
C15	C16	1.507737
C15	H30	1.088095
C16	H32	1.090289
C16	H34	1.089490
C16	H33	1.089655

Solvation input


CPCM Dielectric	-0.03989180Eh
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	-1772.20501527	Eh
Nuclear Repulsion	1714.22719404	Eh
Electronic Energy	-3486.43220932	Eh
One Electron Energy	-5848.79415605	Eh
Two Electron Energy	2362.36194674	Eh
Potential Energy	-3539.44444680	Eh
Kinetic Energy	1767.23943153	Eh
Virial Ratio	2.00280980
Dispersion correction	-0.018038039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.87465	-13.91981	-0.04516
y	9.90465	-8.65512	1.24952
z	-3.12958	1.54734	-1.58224
μ [Debye]			5.12589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20501527	Eh
Final Single Point Energy	-1772.22305331
CPCM Dielectric	-0.0398918	Eh
Nuclear Repulsion	1714.22719404	Eh
Dispersion correction	-0.018038039	Eh

Report data

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