Fosthiazate_CONF394_water

Title:	Fosthiazate_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383235
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_CONF394_water
S	1.916782	0.446523	0.851863
S	-3.175103	-0.033299	0.762237
P	0.826698	-0.656506	-0.511540
O	1.070431	-2.094587	0.117050
O	1.173448	-0.455981	-1.941197
O	-0.936897	-0.816499	1.921866
N	-0.845141	-0.351285	-0.322237
C	-1.649220	0.244253	-1.390067
C	2.056372	2.066426	-0.034090
C	-3.098050	-0.060421	-1.050796
C	0.836961	2.937409	0.240724
C	-1.463645	-0.468323	0.892272
C	3.361551	2.688998	0.433116
C	0.847162	4.227571	-0.567292
C	0.862649	-3.307091	-0.648695
C	-0.582681	-3.547958	-1.008892
H	-1.391381	-0.189160	-2.352428
H	-1.477361	1.320748	-1.432726
H	2.127144	1.842005	-1.099500
H	-3.768190	0.688175	-1.465458
H	-3.399315	-1.044486	-1.405660
H	-0.072333	2.382466	0.002285
H	0.789685	3.162327	1.309380
H	3.531494	3.629986	-0.090068
H	4.212453	2.041635	0.225717
H	3.343475	2.903607	1.502847
H	0.932454	4.023557	-1.635998
H	-0.079614	4.779653	-0.411208
H	1.668481	4.886454	-0.286727
H	1.491224	-3.277547	-1.539701
H	1.235732	-4.098615	-0.002591
H	-1.229203	-3.506778	-0.132219
H	-0.951918	-2.841209	-1.752551
H	-0.666662	-4.546141	-1.439386

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	2.064903
S1	C9	1.851617
S2	C10	1.814872
S2	C12	1.770662
P3	O5	1.484710
P3	O4	1.588272
P3	N7	1.709983
O4	C15	1.449036
O6	C12	1.207789
N7	C12	1.367946
N7	C8	1.463376
C8	H17	1.086493
C8	H18	1.090961
C8	C10	1.518894
C9	C11	1.523515
C9	C13	1.519661
C9	H19	1.091087
C10	H20	1.086935
C10	H21	1.088611
C11	C14	1.522338
C11	H22	1.091618
C11	H23	1.093091
C13	H24	1.089982
C13	H26	1.091196
C13	H25	1.089095
C14	H27	1.091343
C14	H29	1.089683
C14	H28	1.089986
C15	H31	1.087728
C15	H30	1.090812
C15	C16	1.508886
C16	H34	1.090297
C16	H33	1.090348
C16	H32	1.090065

Solvation input


CPCM Dielectric	-0.04102586Eh
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	-1772.20360622	Eh
Nuclear Repulsion	1704.65716810	Eh
Electronic Energy	-3476.86077432	Eh
One Electron Energy	-5829.36149496	Eh
Two Electron Energy	2352.50072064	Eh
Potential Energy	-3539.44099563	Eh
Kinetic Energy	1767.23738941	Eh
Virial Ratio	2.00281016
Dispersion correction	-0.017951657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38722	-5.59396	-1.20674
y	11.71360	-11.04181	0.67180
z	-9.90660	7.96141	-1.94519
μ [Debye]			6.06383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20360622	Eh
Final Single Point Energy	-1772.22155788
CPCM Dielectric	-0.04102586	Eh
Nuclear Repulsion	1704.6571681	Eh
Dispersion correction	-0.017951657	Eh

Report data

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