Fosthiazate_CONF411_gas

Title:	Fosthiazate_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383344
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_CONF411_gas
S	1.290545	1.036190	0.973123
S	-3.556091	-0.115098	0.565698
P	0.597325	-0.416177	-0.321269
O	0.949129	-1.740144	0.488142
O	1.047583	-0.294075	-1.724579
O	-1.337378	-0.436216	1.980101
N	-1.117939	-0.362127	-0.299804
C	-1.868276	0.071097	-1.469563
C	2.376522	2.004622	-0.167448
C	-3.307079	-0.353611	-1.214483
C	2.497919	3.408249	0.419408
C	-1.815849	-0.334219	0.888630
C	3.724107	1.324719	-0.324459
C	1.204495	4.208178	0.418772
C	0.432112	-3.026528	0.127626
C	1.154421	-3.628071	-1.057784
H	-1.469075	-0.389864	-2.369490
H	-1.805224	1.156470	-1.585100
H	1.875011	2.057535	-1.134696
H	-4.009232	0.257485	-1.777596
H	-3.469613	-1.400541	-1.471150
H	2.909076	3.350623	1.431727
H	3.249354	3.934789	-0.176684
H	4.223352	1.210490	0.638163
H	4.369313	1.921669	-0.973016
H	3.620804	0.340589	-0.777408
H	1.374690	5.218009	0.791369
H	0.797214	4.293517	-0.590027
H	0.441550	3.748172	1.045954
H	0.564064	-3.642094	1.016140
H	-0.642578	-2.960279	-0.063412
H	2.226927	-3.683454	-0.877100
H	0.790410	-4.641794	-1.228534
H	0.993856	-3.051889	-1.967246

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	1.848813
S1	P3	2.065278
S2	C12	1.783463
S2	C10	1.813268
P3	O4	1.591163
P3	N7	1.716250
P3	O5	1.478824
O4	C15	1.432502
O6	C12	1.196096
N7	C12	1.378489
N7	C8	1.455687
C8	H18	1.093325
C8	C10	1.521709
C8	H17	1.087067
C9	H19	1.090817
C9	C11	1.526206
C9	C13	1.517533
C10	H20	1.087912
C10	H21	1.090118
C11	C14	1.520800
C11	H22	1.094148
C11	H23	1.094178
C13	H25	1.092367
C13	H26	1.088277
C13	H24	1.090383
C14	H27	1.089749
C14	H28	1.091254
C14	H29	1.089517
C15	H31	1.093546
C15	H30	1.088940
C15	C16	1.512872
C16	H32	1.089029
C16	H34	1.088526
C16	H33	1.090548

Total SCF energy

	Value	Units
Total Energy	-1772.18735758	Eh
Nuclear Repulsion	1687.64328402	Eh
Electronic Energy	-3459.83064161	Eh
One Electron Energy	-5794.92087580	Eh
Two Electron Energy	2335.09023419	Eh
Potential Energy	-3539.46502817	Eh
Kinetic Energy	1767.27767059	Eh
Virial Ratio	2.00277811
Dispersion correction	-0.016144188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.03337	-14.38848	-0.35511
y	6.19720	-6.29493	-0.09773
z	-9.66522	8.43669	-1.22853
μ [Debye]			3.25999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18735758	Eh
Final Single Point Energy	-1772.20350177
Nuclear Repulsion	1687.64328402	Eh
Dispersion correction	-0.016144188	Eh

Report data

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