Fosthiazate_CONF61_gas

Title:	Fosthiazate_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383322
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_CONF61_gas
S	1.065592	0.304062	1.255234
S	-3.922835	-0.012682	0.904421
P	0.085591	-0.584998	-0.353268
O	0.106624	-2.145182	-0.045843
O	0.555098	-0.111343	-1.671569
O	-1.720249	-1.015379	1.987863
N	-1.582899	-0.298759	-0.183769
C	-2.309965	0.530907	-1.131446
C	2.070178	1.581449	0.378322
C	-3.782693	0.234758	-0.886454
C	1.202787	2.770473	-0.019125
C	-2.223215	-0.540430	1.012667
C	3.199022	1.947884	1.331926
C	1.970508	3.845847	-0.778352
C	1.267052	-2.864763	0.379585
C	2.400571	-2.812846	-0.620632
H	-2.019112	0.288142	-2.150601
H	-2.098714	1.589628	-0.956962
H	2.482437	1.114477	-0.516926
H	-4.414044	1.062820	-1.201331
H	-4.101387	-0.668512	-1.406182
H	0.389470	2.413718	-0.652716
H	0.742631	3.194806	0.877278
H	3.875324	2.658811	0.857266
H	3.785746	1.074153	1.612478
H	2.818954	2.409095	2.244814
H	1.291501	4.624048	-1.126315
H	2.726525	4.331736	-0.161796
H	2.468171	3.430559	-1.656034
H	1.590036	-2.488827	1.352624
H	0.921622	-3.888356	0.517868
H	2.074893	-3.132219	-1.609581
H	2.821777	-1.811616	-0.709353
H	3.199373	-3.479191	-0.293801

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	2.082813
S1	C9	1.846587
S2	C10	1.813312
S2	C12	1.782959
P3	O4	1.590323
P3	O5	1.477398
P3	N7	1.701329
O4	C15	1.430167
O6	C12	1.195641
N7	C12	1.378357
N7	C8	1.454325
C8	C10	1.522056
C8	H18	1.093600
C8	H17	1.087294
C9	C11	1.524503
C9	C13	1.522473
C9	H19	1.090637
C10	H20	1.087859
C10	H21	1.089761
C11	C14	1.523893
C11	H23	1.093316
C11	H22	1.090961
C13	H24	1.090002
C13	H26	1.091115
C13	H25	1.089202
C14	H28	1.089858
C14	H29	1.091081
C14	H27	1.089828
C15	H30	1.091994
C15	C16	1.512612
C15	H31	1.089122
C16	H34	1.090376
C16	H32	1.089075
C16	H33	1.089838

Total SCF energy

	Value	Units
Total Energy	-1772.18746188	Eh
Nuclear Repulsion	1690.52371113	Eh
Electronic Energy	-3462.71117301	Eh
One Electron Energy	-5800.71484836	Eh
Two Electron Energy	2338.00367535	Eh
Potential Energy	-3539.46779540	Eh
Kinetic Energy	1767.28033352	Eh
Virial Ratio	2.00277666
Dispersion correction	-0.016371029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98845	-20.68039	0.30806
y	12.18165	-11.69175	0.48990
z	-7.29404	6.54557	-0.74847
μ [Debye]			2.40480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18746188	Eh
Final Single Point Energy	-1772.20383291
Nuclear Repulsion	1690.52371113	Eh
Dispersion correction	-0.016371029	Eh

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