Fosthiazate_CONF13_water

Title:	Fosthiazate_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383255
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_CONF13_water
S	1.578824	0.115838	0.688668
S	-3.397118	0.551981	0.337403
P	0.448568	-0.884282	-0.722006
O	0.319816	-2.372379	-0.195974
O	0.909523	-0.752746	-2.126572
O	-1.584508	-0.958085	1.515913
N	-1.133908	-0.257877	-0.623495
C	-1.784052	0.401027	-1.759226
C	1.561807	1.808705	-0.080377
C	-2.796041	1.366407	-1.168743
C	1.329352	2.822571	1.032030
C	-1.885189	-0.349302	0.516217
C	2.856726	2.031533	-0.834724
C	-0.051896	2.752788	1.660616
C	0.988690	-2.980101	0.929738
C	2.373508	-3.452222	0.567225
H	-2.272979	-0.344617	-2.386812
H	-1.056654	0.939354	-2.360539
H	0.719741	1.852299	-0.774768
H	-2.340040	2.318523	-0.900461
H	-3.620847	1.545401	-1.853614
H	2.105958	2.717090	1.794934
H	1.475880	3.811211	0.587743
H	2.991084	1.293689	-1.624302
H	3.719811	1.984225	-0.170097
H	2.842636	3.020030	-1.297589
H	-0.160354	3.513710	2.433595
H	-0.831595	2.926895	0.916547
H	-0.241134	1.784461	2.125181
H	1.008122	-2.288174	1.773576
H	0.353712	-3.816850	1.214630
H	2.814486	-3.946705	1.433165
H	2.348628	-4.170949	-0.251465
H	3.029661	-2.627436	0.287726

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	1.859440
S1	P3	2.065846
S2	C10	1.814679
S2	C12	1.769241
P3	O4	1.583578
P3	N7	1.704793
P3	O5	1.484111
O4	C15	1.443588
O6	C12	1.208478
N7	C8	1.465171
N7	C12	1.368110
C8	H17	1.090366
C8	H18	1.086499
C8	C10	1.518140
C9	H19	1.092316
C9	C11	1.522961
C9	C13	1.515093
C10	H20	1.089237
C10	H21	1.086919
C11	H23	1.093741
C11	H22	1.093739
C11	C14	1.519156
C13	H24	1.088990
C13	H25	1.090359
C13	H26	1.091590
C14	H28	1.091734
C14	H27	1.090074
C14	H29	1.090545
C15	H30	1.091423
C15	C16	1.507327
C15	H31	1.088352
C16	H34	1.090380
C16	H33	1.089698
C16	H32	1.090333

Solvation input


CPCM Dielectric	-0.03987384Eh
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	-1772.20357049	Eh
Nuclear Repulsion	1724.09411882	Eh
Electronic Energy	-3496.29768931	Eh
One Electron Energy	-5868.13646254	Eh
Two Electron Energy	2371.83877324	Eh
Potential Energy	-3539.43293858	Eh
Kinetic Energy	1767.22936809	Eh
Virial Ratio	2.00281469
Dispersion correction	-0.018567009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.96158	-13.01073	-0.04915
y	11.21762	-9.28837	1.92926
z	1.47699	-1.78821	-0.31122
μ [Debye]			4.96875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20357049	Eh
Final Single Point Energy	-1772.2221375
CPCM Dielectric	-0.03987384	Eh
Nuclear Repulsion	1724.09411882	Eh
Dispersion correction	-0.018567009	Eh

Report data

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