Fosthiazate_CONF529_gas

Title:	Fosthiazate_CONF529_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383329
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_CONF529_gas
S	1.146643	1.014488	0.975859
S	-3.519279	-0.710372	0.551898
P	0.589934	-0.336800	-0.485782
O	1.128452	-1.715127	0.103047
O	0.975379	0.013120	-1.868518
O	-1.207302	-0.930720	1.833199
N	-1.116326	-0.490895	-0.411305
C	-1.971016	0.008910	-1.477813
C	2.257385	2.110809	-0.017246
C	-3.329607	-0.639391	-1.250974
C	2.307398	3.437305	0.739794
C	-1.751808	-0.735847	0.785870
C	3.615791	1.460994	-0.203613
C	3.126161	4.500169	0.018094
C	0.788359	-2.956503	-0.529688
C	1.758112	-4.011162	-0.055198
H	-1.560152	-0.254973	-2.449099
H	-2.053284	1.097816	-1.425641
H	1.782505	2.265283	-0.986807
H	-4.132247	-0.050161	-1.689380
H	-3.368697	-1.647519	-1.663407
H	1.287629	3.802777	0.879005
H	2.716968	3.275266	1.741142
H	4.275068	2.106395	-0.785760
H	3.529810	0.520675	-0.744363
H	4.091671	1.262744	0.757081
H	2.767345	4.655398	-1.000532
H	3.055070	5.453888	0.540256
H	4.182723	4.240539	-0.036938
H	-0.235282	-3.226846	-0.258835
H	0.835577	-2.852620	-1.617042
H	1.715090	-4.125933	1.026972
H	1.505915	-4.970398	-0.507272
H	2.780528	-3.763509	-0.336772

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	2.066954
S1	C9	1.849845
S2	C10	1.814211
S2	C12	1.783072
P3	N7	1.714822
P3	O5	1.477488
P3	O4	1.592641
O4	C15	1.434235
O6	C12	1.196395
N7	C8	1.455245
N7	C12	1.377340
C8	C10	1.522340
C8	H18	1.093255
C8	H17	1.087125
C9	H19	1.090606
C9	C11	1.528137
C9	C13	1.517320
C10	H20	1.087944
C10	H21	1.089932
C11	H22	1.092190
C11	C14	1.523451
C11	H23	1.093939
C13	H26	1.090274
C13	H25	1.088119
C13	H24	1.090910
C14	H28	1.089627
C14	H27	1.091075
C14	H29	1.089385
C15	H31	1.093325
C15	H30	1.092835
C15	C16	1.509260
C16	H32	1.089089
C16	H34	1.089013
C16	H33	1.090004

Total SCF energy

	Value	Units
Total Energy	-1772.18766330	Eh
Nuclear Repulsion	1664.95067903	Eh
Electronic Energy	-3437.13834232	Eh
One Electron Energy	-5749.54082000	Eh
Two Electron Energy	2312.40247768	Eh
Potential Energy	-3539.46655434	Eh
Kinetic Energy	1767.27889104	Eh
Virial Ratio	2.00277759
Dispersion correction	-0.015483937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.69917	-18.99705	-0.29788
y	7.76593	-7.75263	0.01330
z	-7.45466	6.29097	-1.16369
μ [Debye]			3.05342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.1876633	Eh
Final Single Point Energy	-1772.20314723
Nuclear Repulsion	1664.95067903	Eh
Dispersion correction	-0.015483937	Eh

Report data

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