Fosthiazate_CONF444_gas

Title:	Fosthiazate_CONF444_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383337
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_CONF444_gas
S	1.230258	0.406867	1.140923
S	-3.710505	-0.340753	0.627738
P	0.366009	-0.407691	-0.566659
O	0.579641	-1.967766	-0.343648
O	0.785538	0.181100	-1.855304
O	-1.454135	-1.222950	1.697877
N	-1.326977	-0.322879	-0.409528
C	-2.121385	0.472505	-1.334938
C	1.717766	2.108194	0.627903
C	-3.561613	0.019704	-1.141669
C	2.945619	2.105971	-0.277608
C	-1.969933	-0.718127	0.746680
C	0.543045	2.915018	0.097361
C	3.526120	3.499695	-0.485206
C	1.891883	-2.543013	-0.299732
C	1.748082	-4.041287	-0.407514
H	-1.789015	0.310216	-2.357355
H	-2.024007	1.537836	-1.108162
H	2.005017	2.523442	1.599741
H	-4.264916	0.799241	-1.426781
H	-3.780896	-0.879125	-1.717532
H	3.705436	1.463306	0.172014
H	2.686187	1.661028	-1.238302
H	0.803238	3.972789	0.045089
H	-0.324174	2.823634	0.750566
H	0.266983	2.593895	-0.906427
H	3.756336	3.986271	0.464685
H	4.452559	3.444632	-1.056333
H	2.847902	4.150496	-1.036947
H	2.498521	-2.151859	-1.120647
H	2.376020	-2.263646	0.638645
H	1.289266	-4.328555	-1.352602
H	2.731886	-4.507218	-0.354610
H	1.142399	-4.437916	0.406168

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	1.842652
S1	P3	2.079968
S2	C12	1.784979
S2	C10	1.811877
P3	O5	1.477594
P3	O4	1.590348
P3	N7	1.702376
O4	C15	1.433463
O6	C12	1.194014
N7	C12	1.380735
N7	C8	1.456058
C8	H18	1.093545
C8	H17	1.087264
C8	C10	1.522051
C9	C11	1.525640
C9	H19	1.095177
C9	C13	1.520661
C10	H21	1.089769
C10	H20	1.087935
C11	H23	1.090051
C11	C14	1.523990
C11	H22	1.092017
C13	H26	1.089459
C13	H24	1.090556
C13	H25	1.089540
C14	H28	1.089728
C14	H29	1.089926
C14	H27	1.091810
C15	H31	1.092239
C15	H30	1.093121
C15	C16	1.509013
C16	H34	1.089149
C16	H32	1.089140
C16	H33	1.089844

Total SCF energy

	Value	Units
Total Energy	-1772.18669167	Eh
Nuclear Repulsion	1685.70625214	Eh
Electronic Energy	-3457.89294381	Eh
One Electron Energy	-5791.10688209	Eh
Two Electron Energy	2333.21393828	Eh
Potential Energy	-3539.46803784	Eh
Kinetic Energy	1767.28134617	Eh
Virial Ratio	2.00277564
Dispersion correction	-0.016457538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.71082	-17.54812	0.16270
y	10.72162	-10.14115	0.58047
z	-7.77001	6.99887	-0.77115
μ [Debye]			2.48795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18669167	Eh
Final Single Point Energy	-1772.20314921
Nuclear Repulsion	1685.70625214	Eh
Dispersion correction	-0.016457538	Eh

Report data

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