Fosthiazate_CONF191_gas

Title:	Fosthiazate_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383366
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_CONF191_gas
S	1.675189	0.305742	0.947130
S	-3.347132	0.721190	0.640416
P	0.514774	-0.634088	-0.498580
O	0.335175	-2.111794	0.063713
O	1.004036	-0.453670	-1.880791
O	-1.296214	-0.385050	1.900433
N	-1.091301	-0.084627	-0.365805
C	-1.728946	0.635333	-1.458817
C	2.573402	1.547604	-0.079032
C	-3.221354	0.598820	-1.163272
C	1.665612	2.672057	-0.568466
C	-1.737428	-0.020372	0.851761
C	3.730586	2.038658	0.780490
C	0.942514	3.456398	0.515111
C	1.462133	-2.942681	0.371773
C	1.002267	-4.379827	0.367241
H	-1.499922	0.162452	-2.410748
H	-1.373966	1.669126	-1.496595
H	2.967644	1.015346	-0.944524
H	-3.740900	1.430643	-1.634124
H	-3.674178	-0.334037	-1.498695
H	2.291171	3.351334	-1.157131
H	0.945495	2.257199	-1.276598
H	4.290745	2.800505	0.236321
H	4.416786	1.228717	1.023284
H	3.392941	2.481731	1.717068
H	0.320782	4.233648	0.070876
H	0.294502	2.815209	1.112743
H	1.636005	3.951310	1.195454
H	2.258590	-2.791710	-0.361929
H	1.852362	-2.659607	1.351235
H	1.836324	-5.030760	0.630077
H	0.207010	-4.541557	1.093893
H	0.638809	-4.676763	-0.615804

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	1.844456
S1	P3	2.078442
S2	C10	1.812204
S2	C12	1.784861
P3	O4	1.591240
P3	N7	1.702649
P3	O5	1.477307
O4	C15	1.433635
O6	C12	1.194727
N7	C12	1.379883
N7	C8	1.455888
C8	H17	1.087309
C8	H18	1.093694
C8	C10	1.521828
C9	C11	1.525786
C9	C13	1.522822
C9	H19	1.089863
C10	H20	1.087915
C10	H21	1.089853
C11	H23	1.091845
C11	H22	1.095111
C11	C14	1.520592
C13	H25	1.088955
C13	H24	1.091013
C13	H26	1.089723
C14	H27	1.089960
C14	H28	1.090049
C14	H29	1.090291
C15	H31	1.091675
C15	H30	1.093368
C15	C16	1.508935
C16	H32	1.090159
C16	H33	1.089318
C16	H34	1.089335

Total SCF energy

	Value	Units
Total Energy	-1772.18792248	Eh
Nuclear Repulsion	1698.49365803	Eh
Electronic Energy	-3470.68158050	Eh
One Electron Energy	-5816.64225935	Eh
Two Electron Energy	2345.96067884	Eh
Potential Energy	-3539.46442833	Eh
Kinetic Energy	1767.27650585	Eh
Virial Ratio	2.00277909
Dispersion correction	-0.016780923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.38922	-14.16045	0.22877
y	6.51873	-6.20210	0.31664
z	-3.74123	2.94047	-0.80077
μ [Debye]			2.26466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18792248	Eh
Final Single Point Energy	-1772.2047034
Nuclear Repulsion	1698.49365803	Eh
Dispersion correction	-0.016780923	Eh

Report data

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