Fosthiazate_CONF481_gas

Title:	Fosthiazate_CONF481_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383332
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_CONF481_gas
S	1.557149	0.823338	0.833509
S	-3.310949	-0.165354	0.474797
P	0.802780	-0.474348	-0.586461
O	1.159792	-1.869702	0.080752
O	1.207956	-0.222315	-1.984596
O	-1.087161	-0.845513	1.740534
N	-0.912882	-0.397625	-0.504017
C	-1.668722	0.261408	-1.559815
C	2.360788	2.082873	-0.257504
C	-3.123297	-0.118513	-1.327199
C	2.355548	3.407904	0.500247
C	-1.579438	-0.533485	0.695591
C	3.759650	1.633428	-0.635004
C	0.974512	4.007448	0.713877
C	0.627129	-3.110086	-0.401772
C	0.549825	-4.076986	0.754267
H	-1.321077	-0.066855	-2.535942
H	-1.545458	1.346570	-1.499298
H	1.751460	2.179162	-1.157236
H	-3.801825	0.615007	-1.757262
H	-3.355189	-1.098125	-1.745393
H	2.870193	3.287453	1.458276
H	2.967661	4.105563	-0.079491
H	4.238075	2.388924	-1.262065
H	3.735440	0.702230	-1.196816
H	4.378666	1.487269	0.250496
H	0.465031	4.166420	-0.238189
H	0.343063	3.363667	1.325400
H	1.045064	4.973471	1.213160
H	-0.364391	-2.959367	-0.837892
H	1.283403	-3.483589	-1.190396
H	0.178636	-5.039846	0.402907
H	1.530440	-4.237884	1.200590
H	-0.123684	-3.708709	1.526404

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	2.066247
S1	C9	1.850020
S2	C10	1.812346
S2	C12	1.783928
P3	O4	1.587339
P3	O5	1.477318
P3	N7	1.719354
O4	C15	1.433566
O6	C12	1.196497
N7	C8	1.456135
N7	C12	1.379063
C8	C10	1.521262
C8	H18	1.093816
C8	H17	1.086940
C9	C11	1.526408
C9	H19	1.090903
C9	C13	1.517011
C10	H20	1.087845
C10	H21	1.090092
C11	H22	1.094161
C11	C14	1.520642
C11	H23	1.094306
C13	H25	1.087818
C13	H26	1.090254
C13	H24	1.092186
C14	H29	1.089707
C14	H28	1.089561
C14	H27	1.091454
C15	H30	1.093631
C15	C16	1.509072
C15	H31	1.091846
C16	H34	1.088778
C16	H32	1.090108
C16	H33	1.089357

Total SCF energy

	Value	Units
Total Energy	-1772.18807044	Eh
Nuclear Repulsion	1687.88076520	Eh
Electronic Energy	-3460.06883564	Eh
One Electron Energy	-5795.37181144	Eh
Two Electron Energy	2335.30297580	Eh
Potential Energy	-3539.46347602	Eh
Kinetic Energy	1767.27540558	Eh
Virial Ratio	2.00277980
Dispersion correction	-0.016342276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.37933	-10.88195	-0.50262
y	7.62462	-7.42178	0.20284
z	-4.68277	3.63143	-1.05134
μ [Debye]			3.00650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18807044	Eh
Final Single Point Energy	-1772.20441272
Nuclear Repulsion	1687.8807652	Eh
Dispersion correction	-0.016342276	Eh

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