Fosthiazate_CONF560_gas

Title:	Fosthiazate_CONF560_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383326
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_CONF560_gas
S	1.011063	0.752505	0.906257
S	-3.794434	-0.574446	0.529994
P	0.265646	-0.378341	-0.676397
O	0.585502	-1.898049	-0.318733
O	0.661565	0.120452	-2.009277
O	-1.445754	-0.949467	1.705843
N	-1.427255	-0.417803	-0.520153
C	-2.299342	0.127792	-1.548472
C	2.026615	1.993643	-0.010393
C	-3.672634	-0.471125	-1.276875
C	2.114599	3.218900	0.898757
C	-2.022861	-0.690417	0.690629
C	3.378220	1.410813	-0.380005
C	2.811634	4.398361	0.232349
C	1.929862	-2.355920	-0.143287
C	1.884142	-3.803008	0.283470
H	-1.936666	-0.141433	-2.537683
H	-2.336357	1.218115	-1.482630
H	1.478776	2.255116	-0.916402
H	-4.467611	0.158651	-1.670428
H	-3.767872	-1.468015	-1.706548
H	1.104994	3.517434	1.189083
H	2.636060	2.955385	1.823727
H	3.985427	2.146396	-0.909508
H	3.266034	0.555124	-1.042975
H	3.926582	1.094156	0.508125
H	2.324531	4.667806	-0.705551
H	2.781914	5.273265	0.880542
H	3.859344	4.192932	0.015921
H	2.479092	-2.244660	-1.082091
H	2.428557	-1.744450	0.613914
H	2.899124	-4.175156	0.422154
H	1.349412	-3.917391	1.225420
H	1.398263	-4.424357	-0.468030

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	2.083087
S1	C9	1.847164
S2	C12	1.782617
S2	C10	1.813915
P3	N7	1.700554
P3	O5	1.477198
P3	O4	1.593657
O4	C15	1.430990
O6	C12	1.196168
N7	C8	1.454527
N7	C12	1.376611
C8	H18	1.092936
C8	H17	1.087453
C8	C10	1.522628
C9	H19	1.090572
C9	C11	1.528251
C9	C13	1.517610
C10	H21	1.089715
C10	H20	1.087883
C11	C14	1.523511
C11	H23	1.094044
C11	H22	1.092114
C13	H25	1.088264
C13	H26	1.090755
C13	H24	1.090943
C14	H28	1.089263
C14	H29	1.089375
C14	H27	1.090654
C15	C16	1.509396
C15	H30	1.093337
C15	H31	1.093593
C16	H32	1.089916
C16	H34	1.089452
C16	H33	1.089169

Total SCF energy

	Value	Units
Total Energy	-1772.18838251	Eh
Nuclear Repulsion	1665.49211056	Eh
Electronic Energy	-3437.68049307	Eh
One Electron Energy	-5750.66951422	Eh
Two Electron Energy	2312.98902115	Eh
Potential Energy	-3539.46932001	Eh
Kinetic Energy	1767.28093750	Eh
Virial Ratio	2.00277683
Dispersion correction	-0.015354186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.17332	-21.95119	0.22212
y	9.56796	-9.25996	0.30799
z	-4.19228	3.38486	-0.80742
μ [Debye]			2.26794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18838251	Eh
Final Single Point Energy	-1772.2037367
Nuclear Repulsion	1665.49211056	Eh
Dispersion correction	-0.015354186	Eh

Report data

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