Temephos_CONF268_water

Title:	Temephos_CONF268_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392137
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_CONF268_water
S	0.037066	-3.841090	-0.151158
S	-3.547608	1.867824	-0.850190
S	3.322334	2.098483	0.860536
P	-4.744282	1.183318	0.478772
P	4.640560	1.416973	-0.343256
O	-4.710669	-0.418579	0.706034
O	4.688468	-0.204893	-0.461782
O	-6.300798	1.426827	0.251966
O	-4.559025	1.682917	1.979253
O	4.479457	1.961107	-1.826208
O	6.174681	1.711667	-0.041088
C	-1.343526	-2.759051	0.095358
C	1.386652	-2.695635	-0.225660
C	-3.572070	-1.174033	0.508351
C	3.568775	-1.001705	-0.389875
C	-2.498183	-2.970281	-0.648853
C	2.468837	-2.866337	0.628823
C	-1.315806	-1.750526	1.054951
C	1.408001	-1.671719	-1.169144
C	-3.618287	-2.178322	-0.441251
C	3.564636	-2.019013	0.547586
C	-2.425749	-0.949234	1.257371
C	2.493188	-0.816746	-1.248816
C	-6.888091	1.276129	-1.047080
C	-4.384152	3.076061	2.271100
C	5.376669	1.589157	-2.887435
C	6.736304	1.457045	1.253122
H	-2.527803	-3.743530	-1.405477
H	2.459196	-3.652605	1.372190
H	-0.427460	-1.582831	1.649907
H	0.576799	-1.536814	-1.848949
H	-4.515431	-2.336099	-1.025592
H	4.405944	-2.146889	1.216218
H	-2.397357	-0.171734	2.010006
H	2.504621	-0.032716	-1.995287
H	-7.941545	1.519962	-0.940413
H	-6.791424	0.251295	-1.406079
H	-6.430266	1.958131	-1.763145
H	-3.527485	3.483235	1.734305
H	-5.278373	3.644760	2.016405
H	-4.205996	3.148257	3.340324
H	4.897134	1.891236	-3.814191
H	6.326481	2.111758	-2.787113
H	5.549479	0.513806	-2.912778
H	6.181063	1.982531	2.029937
H	6.747452	0.389435	1.471810
H	7.756679	1.828883	1.228144

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	1.771722
S1	C12	1.771331
S2	P4	1.914867
S3	P5	1.910835
P4	O9	1.592282
P4	O8	1.591691
P4	O6	1.618287
P5	O11	1.591125
P5	O10	1.587823
P5	O7	1.626897
O6	C14	1.380651
O7	C15	1.376151
O8	C24	1.433577
O9	C25	1.434087
O10	C26	1.438589
O11	C27	1.433608
C12	C16	1.389856
C12	C18	1.392376
C13	C17	1.389390
C13	C19	1.392488
C14	C22	1.387666
C14	C20	1.382923
C15	C21	1.383389
C15	C23	1.388840
C16	H28	1.082253
C16	C20	1.387419
C17	C21	1.387564
C17	H29	1.082084
C18	H30	1.082244
C18	C22	1.383841
C19	C23	1.383820
C19	H31	1.082234
C20	H32	1.082227
C21	H33	1.082229
C22	H34	1.082484
C23	H35	1.082614
C24	H37	1.090188
C24	H38	1.089715
C24	H36	1.086553
C25	H39	1.089871
C25	H41	1.086366
C25	H40	1.089917
C26	H43	1.088724
C26	H44	1.089443
C26	H42	1.086316
C27	H46	1.089835
C27	H45	1.089894
C27	H47	1.086302

Solvation input


CPCM Dielectric	-0.03918038Eh
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	-2950.72174615	Eh
Nuclear Repulsion	3349.02693577	Eh
Electronic Energy	-6299.74868192	Eh
One Electron Energy	-10730.49530742	Eh
Two Electron Energy	4430.74662550	Eh
Potential Energy	-5893.27585708	Eh
Kinetic Energy	2942.55411093	Eh
Virial Ratio	2.00277570
Dispersion correction	-0.023946040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17609	-2.27788	0.89821
y	4.63531	-4.79395	-0.15864
z	-1.90717	1.42850	-0.47867
μ [Debye]			2.61826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72174615	Eh
Final Single Point Energy	-2950.7456922
CPCM Dielectric	-0.03918038	Eh
Nuclear Repulsion	3349.02693577	Eh
Dispersion correction	-0.023946040	Eh

Report data

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