Temephos_CONF649_water

Title:	Temephos_CONF649_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391978
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_CONF649_water
S	-0.131045	-2.639405	-0.648050
S	-6.832520	2.214965	2.088562
S	5.396620	1.058032	-2.589172
P	-5.919875	0.841680	1.118371
P	5.972275	0.588793	-0.822760
O	-4.352125	1.187621	0.947925
O	4.821385	0.459190	0.308426
O	-6.477432	0.525680	-0.342644
O	-5.829451	-0.618512	1.743206
O	6.709899	-0.808656	-0.640448
O	6.976944	1.588233	-0.099400
C	-1.398587	-1.498874	-0.172031
C	1.326669	-1.679448	-0.347530
C	-3.403274	0.258521	0.555768
C	3.666652	-0.264864	0.064701
C	-1.446326	-0.993658	1.124947
C	2.446448	-2.318504	0.172290
C	-2.365468	-1.122987	-1.094870
C	1.388402	-0.323951	-0.660487
C	-2.445051	-0.109842	1.489539
C	3.626210	-1.614491	0.368083
C	-3.377494	-0.243406	-0.733461
C	2.555642	0.387750	-0.446036
C	-6.888451	1.577693	-1.223374
C	-7.012492	-1.342949	2.105540
C	7.641443	-1.293130	-1.616847
C	6.809438	3.008197	-0.196930
H	-0.701233	-1.285188	1.853757
H	2.405749	-3.367393	0.436303
H	-2.329771	-1.501222	-2.107889
H	0.527295	0.185943	-1.072253
H	-2.480704	0.291898	2.493748
H	4.492323	-2.113833	0.781755
H	-4.110451	0.060285	-1.468355
H	2.600593	1.443244	-0.678322
H	-6.070602	2.269357	-1.425476
H	-7.732490	2.124933	-0.804548
H	-7.191706	1.103592	-2.153029
H	-7.591045	-1.613080	1.222620
H	-6.681915	-2.247786	2.607639
H	-7.634912	-0.761870	2.786351
H	7.153568	-1.441604	-2.579405
H	8.481850	-0.609733	-1.734919
H	8.005886	-2.247326	-1.246688
H	6.905505	3.340154	-1.230020
H	5.843633	3.321915	0.199109
H	7.600699	3.453399	0.399848

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	1.771090
S1	C12	1.770330
S2	P4	1.913140
S3	P5	1.916188
P4	O8	1.595397
P4	O6	1.614487
P4	O9	1.590835
P5	O7	1.618928
P5	O11	1.591066
P5	O10	1.590657
O6	C14	1.384678
O7	C15	1.384581
O8	C24	1.432255
O9	C25	1.433765
O10	C26	1.433822
O11	C27	1.433132
C12	C16	1.392722
C12	C18	1.388446
C13	C17	1.390148
C13	C19	1.392525
C14	C20	1.387736
C14	C22	1.383729
C15	C23	1.386038
C15	C21	1.383896
C16	C20	1.382574
C16	H28	1.082274
C17	C21	1.387735
C17	H29	1.082371
C18	H30	1.081917
C18	C22	1.388696
C19	C23	1.383820
C19	H31	1.082150
C20	H32	1.082175
C21	H33	1.081951
C22	H34	1.081445
C23	H35	1.081686
C24	H36	1.090010
C24	H37	1.089628
C24	H38	1.086735
C25	H39	1.089606
C25	H40	1.086331
C25	H41	1.090212
C26	H43	1.089613
C26	H44	1.086428
C26	H42	1.089305
C27	H47	1.086482
C27	H46	1.089975
C27	H45	1.089357

Solvation input


CPCM Dielectric	-0.03689119Eh
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	-2950.72070110	Eh
Nuclear Repulsion	3246.75960562	Eh
Electronic Energy	-6197.48030672	Eh
One Electron Energy	-10525.06354829	Eh
Two Electron Energy	4327.58324157	Eh
Potential Energy	-5893.29112974	Eh
Kinetic Energy	2942.57042864	Eh
Virial Ratio	2.00276978
Dispersion correction	-0.023343631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57244	-1.17328	0.39916
y	-1.29605	0.56408	-0.73197
z	-3.39811	2.79947	-0.59864
μ [Debye]			2.60887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7207011	Eh
Final Single Point Energy	-2950.74404473
CPCM Dielectric	-0.03689119	Eh
Nuclear Repulsion	3246.75960562	Eh
Dispersion correction	-0.023343631	Eh

Report data

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