Fosthiazate_CONF13_gas

Title:	Fosthiazate_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383373
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_CONF13_gas
S	1.576880	0.128600	0.681310
S	-3.439759	0.449143	0.360957
P	0.464163	-0.815980	-0.793084
O	0.387750	-2.330695	-0.340672
O	0.894143	-0.571626	-2.181775
O	-1.505270	-0.932286	1.522129
N	-1.131820	-0.214828	-0.627014
C	-1.866609	0.319435	-1.766104
C	1.624326	1.821879	-0.059933
C	-2.922258	1.245878	-1.183033
C	1.413271	2.834908	1.059814
C	-1.858208	-0.359800	0.531261
C	2.925763	2.013038	-0.815283
C	0.030335	2.784775	1.690271
C	0.922076	-2.939079	0.842165
C	2.347333	-3.394326	0.627797
H	-2.334623	-0.492042	-2.328083
H	-1.194779	0.848214	-2.437501
H	0.787880	1.898280	-0.759130
H	-2.515023	2.233650	-0.964748
H	-3.772066	1.357414	-1.852897
H	2.184458	2.701728	1.824259
H	1.585708	3.827291	0.631583
H	3.022441	1.279213	-1.612834
H	3.785688	1.916816	-0.152026
H	2.955730	3.008837	-1.262641
H	-0.073502	3.548930	2.459892
H	-0.749168	2.963566	0.946819
H	-0.169199	1.818550	2.152332
H	0.838873	-2.259446	1.691858
H	0.267568	-3.785145	1.047531
H	2.699178	-3.917792	1.517188
H	2.421760	-4.077993	-0.217125
H	3.017127	-2.553066	0.450970

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	1.849023
S1	P3	2.074659
S2	C10	1.812870
S2	C12	1.784572
P3	O4	1.582680
P3	N7	1.713512
P3	O5	1.474128
O4	C15	1.433436
O6	C12	1.197550
N7	C8	1.457010
N7	C12	1.374866
C8	H17	1.092407
C8	H18	1.087077
C8	C10	1.520744
C9	H19	1.092866
C9	C11	1.524666
C9	C13	1.516850
C10	H20	1.090496
C10	H21	1.087811
C11	H23	1.094505
C11	H22	1.094003
C11	C14	1.520691
C13	H24	1.088087
C13	H26	1.092082
C13	H25	1.090247
C14	H28	1.091930
C14	H27	1.089510
C14	H29	1.089452
C15	H30	1.091239
C15	C16	1.511476
C15	H31	1.089212
C16	H33	1.089419
C16	H34	1.089775
C16	H32	1.090334

Total SCF energy

	Value	Units
Total Energy	-1772.18587027	Eh
Nuclear Repulsion	1721.78573270	Eh
Electronic Energy	-3493.97160297	Eh
One Electron Energy	-5862.99997757	Eh
Two Electron Energy	2369.02837460	Eh
Potential Energy	-3539.45820919	Eh
Kinetic Energy	1767.27233892	Eh
Virial Ratio	2.00278029
Dispersion correction	-0.018263918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.75515	-12.80135	-0.04620
y	10.82689	-9.90949	0.91740
z	1.93185	-2.03193	-0.10008
μ [Debye]			2.34863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18587027	Eh
Final Single Point Energy	-1772.20413419
Nuclear Repulsion	1721.7857327	Eh
Dispersion correction	-0.018263918	Eh

Report data

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