Temephos_CONF880_water

Title:	Temephos_CONF880_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391901
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_CONF880_water
S	-0.226060	-2.902642	-1.046943
S	-5.558297	1.636151	-1.294197
S	4.656714	2.068322	-1.431941
P	-5.781064	1.022325	0.503481
P	5.661186	0.834535	-0.372386
O	-4.420169	0.563310	1.262311
O	4.783421	-0.184565	0.541900
O	-6.782907	-0.203121	0.610183
O	-6.353194	2.038439	1.587320
O	6.636294	-0.081764	-1.228674
O	6.628198	1.419875	0.747359
C	-1.481531	-1.842632	-0.388249
C	1.255295	-2.061138	-0.564958
C	-3.475174	-0.244218	0.664612
C	3.627597	-0.805462	0.128475
C	-1.430762	-0.460840	-0.557125
C	1.408386	-1.503914	0.702359
C	-2.550355	-2.416614	0.289294
C	2.308068	-2.003279	-1.469302
C	-2.419418	0.342229	-0.017566
C	2.582935	-0.856080	1.040342
C	-3.563211	-1.618168	0.802621
C	3.504400	-1.391941	-1.121021
C	-7.157872	-0.794451	1.866928
C	-5.704752	3.291514	1.839829
C	7.419958	-1.137191	-0.643679
C	6.195202	2.474930	1.616365
H	-0.611249	-0.002823	-1.094961
H	0.606204	-1.554109	1.426849
H	-2.594278	-3.488189	0.433830
H	2.204505	-2.428817	-2.459055
H	-2.369026	1.417434	-0.124605
H	2.694325	-0.404586	2.017680
H	-4.389211	-2.066439	1.339781
H	4.317188	-1.379131	-1.835163
H	-7.527820	-1.790831	1.641428
H	-7.950170	-0.213211	2.335219
H	-6.312995	-0.878468	2.549427
H	-4.752365	3.141378	2.347052
H	-5.541489	3.842994	0.913592
H	-6.367861	3.862537	2.483489
H	8.171944	-0.736332	0.034362
H	6.792574	-1.853833	-0.115151
H	7.915495	-1.642044	-1.467661
H	5.949045	3.369936	1.045813
H	5.331975	2.171502	2.208714
H	7.026663	2.688912	2.281726

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	1.770551
S1	C12	1.770228
S2	P4	1.912604
S3	P5	1.911505
P4	O8	1.586440
P4	O9	1.592020
P4	O6	1.624362
P5	O11	1.591089
P5	O10	1.588606
P5	O7	1.626332
O6	C14	1.379261
O7	C15	1.375632
O8	C24	1.438638
O9	C25	1.433330
O10	C26	1.438845
O11	C27	1.433805
C12	C18	1.389570
C12	C16	1.392999
C13	C17	1.392849
C13	C19	1.389070
C14	C22	1.383667
C14	C20	1.387050
C15	C21	1.387581
C15	C23	1.385776
C16	C20	1.383288
C16	H28	1.081965
C17	C21	1.383288
C17	H29	1.082082
C18	C22	1.388127
C18	H30	1.082170
C19	C23	1.387892
C19	H31	1.082321
C20	H32	1.081694
C21	H33	1.082333
C22	H34	1.082480
C23	H35	1.082029
C24	H38	1.089349
C24	H37	1.088518
C24	H36	1.086501
C25	H40	1.090275
C25	H39	1.089430
C25	H41	1.086314
C26	H43	1.089279
C26	H44	1.085993
C26	H42	1.088995
C27	H45	1.089568
C27	H47	1.086196
C27	H46	1.090003

Solvation input


CPCM Dielectric	-0.04222109Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72184496	Eh
Nuclear Repulsion	3274.41353230	Eh
Electronic Energy	-6225.13537726	Eh
One Electron Energy	-10580.11179857	Eh
Two Electron Energy	4354.97642131	Eh
Potential Energy	-5893.26489736	Eh
Kinetic Energy	2942.54305239	Eh
Virial Ratio	2.00277950
Dispersion correction	-0.024231148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42293	-2.43079	0.99214
y	-0.05320	-0.82609	-0.87929
z	14.80777	-10.88993	3.91784
μ [Debye]			10.51303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72184496	Eh
Final Single Point Energy	-2950.74607611
CPCM Dielectric	-0.04222109	Eh
Nuclear Repulsion	3274.4135323	Eh
Dispersion correction	-0.024231148	Eh

Report data

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