Fosthiazate_CONF4_gas

Title:	Fosthiazate_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383346
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_CONF4_gas
S	1.387895	0.148951	1.114373
S	-3.567184	0.681185	0.611201
P	0.290360	-0.814095	-0.360252
O	0.102193	-2.285882	0.212349
O	0.817397	-0.646518	-1.730257
O	-1.659197	-0.567885	1.957584
N	-1.304371	-0.226237	-0.285910
C	-2.037457	0.154647	-1.485011
C	2.071635	1.554121	0.134416
C	-3.041709	1.206814	-1.041979
C	0.995349	2.546228	-0.298511
C	-2.014499	-0.154788	0.895145
C	3.155652	2.180904	0.999474
C	0.176770	3.163154	0.824176
C	1.175304	-3.103237	0.692435
C	2.265617	-3.335406	-0.330675
H	-2.551051	-0.713934	-1.903834
H	-1.356470	0.541282	-2.239456
H	2.527321	1.121031	-0.756253
H	-2.588213	2.196628	-0.983630
H	-3.897005	1.250240	-1.712793
H	1.501172	3.337320	-0.861858
H	0.335455	2.058417	-1.018555
H	3.599408	3.026331	0.470518
H	3.950848	1.468911	1.217633
H	2.766571	2.549699	1.948680
H	-0.567118	3.849833	0.419868
H	-0.351453	2.406351	1.403605
H	0.795990	3.734572	1.515875
H	1.586863	-2.661832	1.603130
H	0.701106	-4.043561	0.970041
H	1.860604	-3.722680	-1.264639
H	2.820203	-2.424429	-0.552021
H	2.972931	-4.066921	0.061539

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	1.844538
S1	P3	2.075225
S2	C10	1.812571
S2	C12	1.786143
P3	O4	1.590420
P3	N7	1.701256
P3	O5	1.477418
O4	C15	1.431824
O6	C12	1.194012
N7	C8	1.456136
N7	C12	1.379956
C8	H18	1.087390
C8	H17	1.092531
C8	C10	1.520478
C9	H19	1.090187
C9	C11	1.526464
C9	C13	1.521931
C10	H20	1.090319
C10	H21	1.087846
C11	H22	1.095008
C11	H23	1.091734
C11	C14	1.520229
C13	H24	1.091540
C13	H25	1.089433
C13	H26	1.090131
C14	H29	1.090137
C14	H27	1.090120
C14	H28	1.089729
C15	H30	1.092513
C15	C16	1.513089
C15	H31	1.089100
C16	H34	1.090522
C16	H33	1.089238
C16	H32	1.089176

Total SCF energy

	Value	Units
Total Energy	-1772.18637792	Eh
Nuclear Repulsion	1723.54554888	Eh
Electronic Energy	-3495.73192680	Eh
One Electron Energy	-5866.68212305	Eh
Two Electron Energy	2370.95019625	Eh
Potential Energy	-3539.47191104	Eh
Kinetic Energy	1767.28553312	Eh
Virial Ratio	2.00277309
Dispersion correction	-0.018306973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48983	-15.12056	0.36928
y	9.78654	-9.22622	0.56032
z	-4.13211	3.38932	-0.74280
μ [Debye]			2.54443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18637792	Eh
Final Single Point Energy	-1772.2046849
Nuclear Repulsion	1723.54554888	Eh
Dispersion correction	-0.018306973	Eh

Report data

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