Fosthiazate_CONF314_gas

Title:	Fosthiazate_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383357
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_CONF314_gas
S	0.613201	1.611881	0.745943
S	-3.839020	-0.493580	0.165831
P	0.375350	-0.116498	-0.360512
O	0.858636	-1.263225	0.635678
O	0.947151	-0.145159	-1.724456
O	-1.755462	-0.456621	1.794527
N	-1.320891	-0.318994	-0.459468
C	-2.022030	0.018489	-1.691612
C	2.281088	2.216494	0.223619
C	-3.392471	-0.633932	-1.584514
C	3.397279	1.199291	0.432684
C	-2.126657	-0.423310	0.660352
C	2.257877	2.804087	-1.176885
C	3.543315	0.698633	1.860512
C	0.855578	-2.632197	0.202490
C	2.169548	-3.013429	-0.440746
H	-1.471548	-0.352344	-2.552198
H	-2.121078	1.102950	-1.787825
H	2.419364	3.027963	0.945631
H	-4.126504	-0.120806	-2.201983
H	-3.362953	-1.684215	-1.873837
H	3.267847	0.364296	-0.259666
H	4.325600	1.692110	0.126237
H	3.214488	3.288188	-1.384159
H	1.475264	3.554635	-1.276841
H	2.095518	2.035269	-1.928400
H	4.404539	0.036641	1.947101
H	3.695028	1.526109	2.555302
H	2.664806	0.146695	2.189178
H	0.671953	-3.218104	1.102410
H	0.020633	-2.817696	-0.480002
H	2.340255	-2.450445	-1.356470
H	3.003409	-2.836768	0.238236
H	2.161303	-4.074990	-0.690186

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	2.065940
S1	C9	1.849385
S2	C12	1.783725
S2	C10	1.811853
P3	N7	1.711149
P3	O5	1.479230
P3	O4	1.594033
O4	C15	1.435878
O6	C12	1.193838
N7	C12	1.383524
N7	C8	1.457282
C8	H17	1.086810
C8	H18	1.093217
C8	C10	1.521589
C9	C11	1.524563
C9	H19	1.094945
C9	C13	1.518952
C10	H21	1.089804
C10	H20	1.087828
C11	H23	1.094788
C11	C14	1.520091
C11	H22	1.092391
C13	H25	1.088943
C13	H24	1.091980
C13	H26	1.087298
C14	H27	1.089696
C14	H29	1.088317
C14	H28	1.091085
C15	H30	1.089432
C15	H31	1.094230
C15	C16	1.511823
C16	H33	1.089748
C16	H32	1.088413
C16	H34	1.090504

Total SCF energy

	Value	Units
Total Energy	-1772.18619838	Eh
Nuclear Repulsion	1704.59080872	Eh
Electronic Energy	-3476.77700710	Eh
One Electron Energy	-5828.86600104	Eh
Two Electron Energy	2352.08899394	Eh
Potential Energy	-3539.46445337	Eh
Kinetic Energy	1767.27825499	Eh
Virial Ratio	2.00277712
Dispersion correction	-0.017510260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.95879	-22.77768	0.18111
y	-0.68781	0.44253	-0.24528
z	-5.85721	4.75948	-1.09773
μ [Debye]			2.89585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18619838	Eh
Final Single Point Energy	-1772.20370864
Nuclear Repulsion	1704.59080872	Eh
Dispersion correction	-0.017510260	Eh

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