Temephos_CONF132_gas

Title:	Temephos_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392721
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF132_gas
S	0.017398	-2.956610	0.708345
S	-4.522230	2.292733	1.039072
S	6.549940	-0.601749	0.339350
P	-5.750157	0.931688	0.503972
P	5.768260	0.733559	-0.777688
O	-5.156552	-0.298645	-0.353068
O	4.190520	1.020789	-0.580883
O	-6.957609	1.380125	-0.438628
O	-6.524496	0.141757	1.654099
O	6.350104	2.214392	-0.654228
O	5.819588	0.506067	-2.357054
C	-1.490290	-2.086725	0.395181
C	1.243152	-1.750045	0.303233
C	-3.937282	-0.872065	-0.073690
C	3.248933	0.066175	-0.301505
C	-1.607192	-1.098915	-0.577153
C	1.315727	-0.536039	0.980523
C	-2.612596	-2.458334	1.128663
C	2.183368	-2.042016	-0.675421
C	-2.824535	-0.479384	-0.798221
C	2.309057	0.373998	0.672857
C	-3.839026	-1.859737	0.890760
C	3.193734	-1.141446	-0.977607
C	-6.739770	2.270091	-1.525197
C	-7.070176	0.835756	2.769876
C	6.694454	2.758631	0.614169
C	7.042823	0.144553	-2.989585
H	-0.745832	-0.800003	-1.158965
H	0.589576	-0.301018	1.747255
H	-2.529600	-3.215081	1.898162
H	2.123581	-2.978116	-1.214225
H	-2.912687	0.299061	-1.544041
H	2.366062	1.320685	1.193149
H	-4.712666	-2.156935	1.455089
H	3.910525	-1.379124	-1.751462
H	-6.175503	1.785268	-2.323448
H	-6.206300	3.165493	-1.202746
H	-7.719508	2.549284	-1.904897
H	-7.393998	0.080499	3.481692
H	-6.324527	1.479888	3.237858
H	-7.930248	1.438045	2.474300
H	5.802750	2.966797	1.207203
H	7.343576	2.082371	1.171716
H	7.219068	3.691338	0.423606
H	6.800120	-0.119359	-4.015737
H	7.742888	0.980785	-2.993525
H	7.506396	-0.710379	-2.494827

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	C13	1.767028
S1	C12	1.768586
S2	P4	1.909602
S3	P5	1.908362
P4	O9	1.595739
P4	O8	1.596099
P4	O6	1.612639
P5	O11	1.596491
P5	O7	1.615703
P5	O10	1.595823
O6	C14	1.376038
O7	C15	1.369644
O8	C24	1.421311
O9	C25	1.422800
O10	C26	1.422534
O11	C27	1.423760
C12	C18	1.391280
C12	C16	1.390995
C13	C19	1.388170
C13	C17	1.392049
C14	C20	1.384684
C14	C22	1.383949
C15	C23	1.385103
C15	C21	1.388345
C16	C20	1.383696
C16	H28	1.081570
C17	H29	1.081854
C17	C21	1.381858
C18	C22	1.385297
C18	H30	1.082443
C19	C23	1.386788
C19	H31	1.081743
C20	H32	1.081663
C21	H33	1.081744
C22	H34	1.081684
C23	H35	1.081264
C24	H37	1.091013
C24	H38	1.087202
C24	H36	1.091172
C25	H40	1.090828
C25	H41	1.090798
C25	H39	1.087178
C26	H44	1.086957
C26	H42	1.090944
C26	H43	1.090663
C27	H46	1.090592
C27	H45	1.086988
C27	H47	1.091143

Total SCF energy

	Value	Units
Total Energy	-2950.71133973	Eh
Nuclear Repulsion	3258.47211877	Eh
Electronic Energy	-6209.18345850	Eh
One Electron Energy	-10547.56520395	Eh
Two Electron Energy	4338.38174545	Eh
Potential Energy	-5893.36253749	Eh
Kinetic Energy	2942.65119776	Eh
Virial Ratio	2.00273907
Dispersion correction	-0.022921909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04942	0.89959	-0.14984
y	7.95036	-7.04894	0.90142
z	-2.40769	1.87239	-0.53530
μ [Debye]			2.69186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71133973	Eh
Final Single Point Energy	-2950.73426164
Nuclear Repulsion	3258.47211877	Eh
Dispersion correction	-0.022921909	Eh

Report data

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