Fosthiazate_CONF43_gas

Title:	Fosthiazate_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383339
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_CONF43_gas
S	0.932192	0.905450	0.746117
S	-3.741154	-0.825287	0.352408
P	0.299260	-0.291104	-0.837620
O	0.775851	-1.782540	-0.562055
O	0.627389	0.217391	-2.183082
O	-1.362197	-1.090418	1.499366
N	-1.401446	-0.367179	-0.664148
C	-2.296764	-0.233842	-1.802321
C	2.220808	1.906228	-0.121926
C	-3.666959	0.083221	-1.217408
C	2.545238	3.088701	0.788119
C	-1.968041	-0.790464	0.506745
C	3.452686	1.074707	-0.428729
C	1.391431	4.049961	1.028446
C	1.489541	-2.313807	0.559989
C	1.007646	-3.719849	0.819146
H	-2.327343	-1.165878	-2.371660
H	-1.953146	0.557446	-2.464484
H	1.775154	2.268742	-1.049203
H	-3.784788	1.148949	-1.023019
H	-4.467562	-0.243548	-1.877322
H	2.937807	2.720629	1.740758
H	3.370713	3.627825	0.313577
H	4.216353	1.700841	-0.895132
H	3.230189	0.266370	-1.123194
H	3.875507	0.647514	0.481044
H	0.989942	4.425165	0.086098
H	0.572211	3.579747	1.571318
H	1.722796	4.908863	1.611667
H	2.554628	-2.302646	0.316955
H	1.341445	-1.689362	1.440340
H	1.134609	-4.356733	-0.055654
H	1.583104	-4.154704	1.636821
H	-0.042144	-3.723311	1.108293

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	2.083403
S1	C9	1.848131
S2	C12	1.780158
S2	C10	1.815272
P3	O4	1.589798
P3	N7	1.711222
P3	O5	1.475298
O4	C15	1.431985
O6	C12	1.200965
N7	C12	1.367915
N7	C8	1.454239
C8	H18	1.087506
C8	C10	1.523183
C8	H17	1.092599
C9	C11	1.526984
C9	H19	1.090810
C9	C13	1.517590
C10	H21	1.087764
C10	H20	1.089700
C11	H22	1.094125
C11	C14	1.520871
C11	H23	1.094191
C13	H24	1.092137
C13	H26	1.090394
C13	H25	1.088667
C14	H29	1.089799
C14	H27	1.090867
C14	H28	1.089464
C15	C16	1.508754
C15	H31	1.089441
C15	H30	1.092520
C16	H33	1.090341
C16	H32	1.089503
C16	H34	1.088888

Total SCF energy

	Value	Units
Total Energy	-1772.18667265	Eh
Nuclear Repulsion	1685.54729261	Eh
Electronic Energy	-3457.73396526	Eh
One Electron Energy	-5790.76359957	Eh
Two Electron Energy	2333.02963431	Eh
Potential Energy	-3539.45694544	Eh
Kinetic Energy	1767.27027279	Eh
Virial Ratio	2.00278192
Dispersion correction	-0.016107828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.34934	-17.31356	0.03578
y	8.37702	-7.97202	0.40500
z	1.24394	-1.52614	-0.28221
μ [Debye]			1.25799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18667265	Eh
Final Single Point Energy	-1772.20278048
Nuclear Repulsion	1685.54729261	Eh
Dispersion correction	-0.016107828	Eh

Report data

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