Fosthiazate_CONF412_gas

Title:	Fosthiazate_CONF412_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383343
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_CONF412_gas
S	1.238032	0.543122	0.710583
S	-3.626226	-0.581878	0.691889
P	0.312686	-0.446044	-0.870329
O	0.615720	-1.990226	-0.641469
O	0.592510	0.142985	-2.195279
O	-1.206373	-1.169396	1.603029
N	-1.360984	-0.448567	-0.565682
C	-2.292777	0.225272	-1.456767
C	2.072470	1.935255	-0.170384
C	-3.667194	-0.325087	-1.102933
C	2.273942	3.025701	0.882485
C	-1.856814	-0.796584	0.670648
C	3.363786	1.470935	-0.818093
C	2.843829	4.312346	0.299014
C	1.928206	-2.501322	-0.380376
C	1.986734	-3.077656	1.013693
H	-2.039700	0.023619	-2.494746
H	-2.260861	1.306547	-1.300362
H	1.383864	2.295233	-0.936131
H	-4.456516	0.376689	-1.363566
H	-3.860459	-1.273662	-1.603273
H	1.314712	3.241351	1.358457
H	2.933557	2.655256	1.673120
H	3.857257	2.298703	-1.329737
H	3.172666	0.703141	-1.564731
H	4.054504	1.073830	-0.072947
H	3.859860	4.184691	-0.072859
H	2.231106	4.680287	-0.525190
H	2.873975	5.092690	1.058665
H	2.119579	-3.263874	-1.136139
H	2.684680	-1.721295	-0.504524
H	2.967590	-3.521273	1.186973
H	1.822255	-2.305699	1.763911
H	1.234037	-3.852556	1.151943

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	2.081825
S1	C9	1.846733
S2	C10	1.813562
S2	C12	1.782518
P3	O4	1.590190
P3	N7	1.701172
P3	O5	1.476736
O4	C15	1.432483
O6	C12	1.196410
N7	C12	1.376763
N7	C8	1.454761
C8	C10	1.522207
C8	H18	1.092994
C8	H17	1.087250
C9	C11	1.529116
C9	C13	1.517438
C9	H19	1.090931
C10	H20	1.087864
C10	H21	1.089718
C11	C14	1.523373
C11	H23	1.094269
C11	H22	1.092326
C13	H25	1.087889
C13	H26	1.090883
C13	H24	1.091097
C14	H29	1.089456
C14	H28	1.090927
C14	H27	1.089451
C15	C16	1.509641
C15	H31	1.093667
C15	H30	1.090544
C16	H33	1.088944
C16	H32	1.090367
C16	H34	1.089099

Total SCF energy

	Value	Units
Total Energy	-1772.18790440	Eh
Nuclear Repulsion	1677.64612651	Eh
Electronic Energy	-3449.83403091	Eh
One Electron Energy	-5774.99839721	Eh
Two Electron Energy	2325.16436630	Eh
Potential Energy	-3539.47157911	Eh
Kinetic Energy	1767.28367472	Eh
Virial Ratio	2.00277501
Dispersion correction	-0.015964319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17789	-21.04302	0.13487
y	11.95690	-11.46714	0.48976
z	-2.17136	1.56278	-0.60858
μ [Debye]			2.01497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.1879044	Eh
Final Single Point Energy	-1772.20386872
Nuclear Repulsion	1677.64612651	Eh
Dispersion correction	-0.015964319	Eh

Report data

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