Fosthiazate_CONF582_gas

Title:	Fosthiazate_CONF582_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383324
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_CONF582_gas
S	1.007973	0.470949	0.872464
S	-3.871953	-0.575465	0.363394
P	0.222294	-0.529308	-0.767206
O	0.499751	-2.068007	-0.460369
O	0.644680	0.000495	-2.080283
O	-1.589665	-1.221361	1.545883
N	-1.470969	-0.475865	-0.620143
C	-2.330809	-0.221432	-1.766717
C	1.591035	2.028832	0.065241
C	-3.635575	0.317033	-1.196693
C	1.474524	3.130415	1.116876
C	-2.113968	-0.821976	0.549326
C	2.994319	1.844400	-0.481286
C	1.800226	4.510650	0.560256
C	1.834603	-2.585032	-0.402125
C	1.763548	-4.024842	0.044025
H	-2.507435	-1.146640	-2.320362
H	-1.863172	0.493445	-2.439664
H	0.905188	2.246439	-0.755181
H	-3.578105	1.387566	-1.000279
H	-4.470759	0.128111	-1.867641
H	0.457980	3.133096	1.515198
H	2.134843	2.906357	1.959868
H	3.339658	2.754160	-0.974571
H	3.018853	1.046313	-1.219865
H	3.697943	1.603051	0.316425
H	1.178918	4.745425	-0.305633
H	1.617785	5.278220	1.311828
H	2.842280	4.598549	0.254590
H	2.299513	-2.502546	-1.387833
H	2.428232	-1.992185	0.299524
H	1.192834	-4.631268	-0.658489
H	2.770019	-4.438493	0.104922
H	1.302107	-4.109030	1.026946

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	2.075168
S1	C9	1.848937
S2	C12	1.784895
S2	C10	1.812815
P3	O5	1.477590
P3	O4	1.593338
P3	N7	1.700477
O4	C15	1.432668
O6	C12	1.194792
N7	C8	1.455573
N7	C12	1.378731
C8	H17	1.092579
C8	H18	1.087470
C8	C10	1.522264
C9	C13	1.517206
C9	C11	1.527415
C9	H19	1.091252
C10	H20	1.089918
C10	H21	1.087840
C11	C14	1.523469
C11	H23	1.094010
C11	H22	1.091801
C13	H24	1.090987
C13	H25	1.087678
C13	H26	1.090724
C14	H28	1.089637
C14	H29	1.089511
C14	H27	1.091287
C15	H30	1.092962
C15	C16	1.509023
C15	H31	1.093698
C16	H32	1.089492
C16	H33	1.089862
C16	H34	1.089105

Total SCF energy

	Value	Units
Total Energy	-1772.18823033	Eh
Nuclear Repulsion	1666.87809293	Eh
Electronic Energy	-3439.06632326	Eh
One Electron Energy	-5753.44570679	Eh
Two Electron Energy	2314.37938353	Eh
Potential Energy	-3539.46914177	Eh
Kinetic Energy	1767.28091144	Eh
Virial Ratio	2.00277676
Dispersion correction	-0.015219073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.71335	-18.55811	0.15524
y	12.18774	-11.58579	0.60195
z	-3.26255	2.50663	-0.75592
μ [Debye]			2.48766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18823033	Eh
Final Single Point Energy	-1772.2034494
Nuclear Repulsion	1666.87809293	Eh
Dispersion correction	-0.015219073	Eh

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