Fosthiazate_CONF146_gas

Title:	Fosthiazate_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383368
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_CONF146_gas
S	1.696126	0.138269	0.460667
S	-3.354096	0.054789	0.866663
P	0.416644	-0.649028	-0.968027
O	0.451746	-2.213278	-0.675632
O	0.673834	-0.184931	-2.346530
O	-1.071095	-1.035875	1.649310
N	-1.177750	-0.270140	-0.513849
C	-2.162251	0.157922	-1.498010
C	2.199026	1.711874	-0.359040
C	-3.225380	0.919738	-0.721081
C	1.050413	2.710502	-0.469127
C	-1.667432	-0.520713	0.751729
C	3.384075	2.239412	0.438207
C	0.393494	3.110064	0.842823
C	1.673115	-2.964860	-0.735513
C	2.035860	-3.480428	0.636950
H	-2.599971	-0.710106	-1.996938
H	-1.694823	0.783371	-2.254882
H	2.530408	1.447666	-1.363405
H	-2.934156	1.956375	-0.550153
H	-4.183075	0.904116	-1.236709
H	1.451305	3.600607	-0.965161
H	0.301391	2.310434	-1.155279
H	4.218209	1.539079	0.421004
H	3.129856	2.431009	1.480571
H	3.727602	3.178678	0.001693
H	1.093497	3.598680	1.520812
H	-0.418669	3.813729	0.660275
H	-0.024494	2.249113	1.364295
H	1.495288	-3.785904	-1.431059
H	2.485240	-2.359584	-1.148228
H	2.914052	-4.122960	0.565940
H	2.268576	-2.664701	1.320410
H	1.222008	-4.063404	1.066224

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	1.844196
S1	P3	2.073180
S2	C12	1.785847
S2	C10	1.812632
P3	N7	1.700566
P3	O4	1.591730
P3	O5	1.477093
O4	C15	1.435341
O6	C12	1.194429
N7	C8	1.456383
N7	C12	1.379950
C8	H18	1.087442
C8	C10	1.521258
C8	H17	1.092703
C9	C11	1.526004
C9	H19	1.090123
C9	C13	1.522577
C10	H20	1.090250
C10	H21	1.087794
C11	H22	1.095012
C11	C14	1.520659
C11	H23	1.091738
C13	H24	1.089285
C13	H25	1.089890
C13	H26	1.091227
C14	H29	1.089901
C14	H28	1.089989
C14	H27	1.090146
C15	H30	1.090651
C15	H31	1.093727
C15	C16	1.510314
C16	H32	1.090464
C16	H33	1.089351
C16	H34	1.089262

Total SCF energy

	Value	Units
Total Energy	-1772.18769187	Eh
Nuclear Repulsion	1714.61382235	Eh
Electronic Energy	-3486.80151422	Eh
One Electron Energy	-5848.85592321	Eh
Two Electron Energy	2362.05440899	Eh
Potential Energy	-3539.46619282	Eh
Kinetic Energy	1767.27850095	Eh
Virial Ratio	2.00277783
Dispersion correction	-0.017714271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.53200	-13.39776	0.13424
y	10.89527	-10.24161	0.65365
z	-0.76768	0.13182	-0.63586
μ [Debye]			2.34287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18769187	Eh
Final Single Point Energy	-1772.20540614
Nuclear Repulsion	1714.61382235	Eh
Dispersion correction	-0.017714271	Eh

Report data

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