Temephos_CONF526_water

Title:	Temephos_CONF526_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392043
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_CONF526_water
S	0.000556	-3.242502	-0.150665
S	-5.312585	0.518450	3.090325
S	4.706472	1.232728	-2.822348
P	-5.484950	0.789444	1.199924
P	5.482669	1.056448	-1.080483
O	-5.211827	-0.498639	0.258827
O	4.489385	0.594436	0.106302
O	-4.586026	1.951430	0.579024
O	-6.927340	1.099493	0.610089
O	6.660421	0.001481	-0.895484
O	6.123584	2.358342	-0.426031
C	-1.495092	-2.317372	0.015185
C	1.277283	-2.021722	-0.120832
C	-3.957351	-1.078745	0.205222
C	3.437023	-0.284524	-0.025271
C	-2.402266	-2.712157	0.991056
C	2.472950	-2.347080	-0.754511
C	-1.829507	-1.292039	-0.866746
C	1.172368	-0.813348	0.561043
C	-3.642777	-2.097929	1.085230
C	3.560418	-1.489694	-0.697200
C	-3.055277	-0.657449	-0.762083
C	2.244793	0.063103	0.590168
C	-3.383797	2.439124	1.188399
C	-7.745337	2.109906	1.214910
C	7.725239	-0.073953	-1.853762
C	5.494376	3.640092	-0.560979
H	-2.146700	-3.501037	1.685716
H	2.571049	-3.278469	-1.297713
H	-1.137102	-0.985456	-1.639748
H	0.257471	-0.539677	1.069765
H	-4.354937	-2.416191	1.834205
H	4.487130	-1.782956	-1.171926
H	-3.318285	0.135532	-1.449831
H	2.158195	1.006987	1.112555
H	-2.548133	1.773859	0.974437
H	-3.499807	2.540783	2.266325
H	-3.189094	3.415480	0.753671
H	-8.021168	1.829948	2.231015
H	-7.240315	3.075866	1.226787
H	-8.641452	2.185218	0.605742
H	8.278685	0.863439	-1.901915
H	8.389147	-0.864254	-1.515414
H	7.341407	-0.322916	-2.842476
H	5.436870	3.936911	-1.607350
H	4.494850	3.638063	-0.126615
H	6.116754	4.347127	-0.019992

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	1.766699
S1	C12	1.766447
S2	P4	1.917489
S3	P5	1.915111
P4	O8	1.594927
P4	O9	1.588875
P4	O6	1.618461
P5	O10	1.591942
P5	O11	1.591857
P5	O7	1.615093
O6	C14	1.383151
O7	C15	1.377443
O8	C24	1.433366
O9	C25	1.433828
O10	C26	1.434512
O11	C27	1.434223
C12	C18	1.393177
C12	C16	1.389656
C13	C17	1.391771
C13	C19	1.391448
C14	C20	1.382790
C14	C22	1.388131
C15	C21	1.385334
C15	C23	1.386009
C16	C20	1.387448
C16	H28	1.081757
C17	C21	1.385995
C17	H29	1.082671
C18	H30	1.082104
C18	C22	1.384258
C19	H31	1.082003
C19	C23	1.385319
C20	H32	1.081400
C21	H33	1.081740
C22	H34	1.082123
C23	H35	1.082268
C24	H37	1.088906
C24	H38	1.086356
C24	H36	1.089354
C25	H40	1.090077
C25	H39	1.089463
C25	H41	1.086177
C26	H44	1.089433
C26	H43	1.086199
C26	H42	1.089644
C27	H45	1.089174
C27	H47	1.086241
C27	H46	1.089830

Solvation input


CPCM Dielectric	-0.03629488Eh
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	-2950.71982719	Eh
Nuclear Repulsion	3281.36774768	Eh
Electronic Energy	-6232.08757487	Eh
One Electron Energy	-10593.80828728	Eh
Two Electron Energy	4361.72071241	Eh
Potential Energy	-5893.28803691	Eh
Kinetic Energy	2942.56820972	Eh
Virial Ratio	2.00277024
Dispersion correction	-0.023610219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37235	-4.37154	1.00081
y	12.40836	-10.36884	2.03952
z	-0.43670	0.32990	-0.10680
μ [Debye]			5.78093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71982719	Eh
Final Single Point Energy	-2950.7434374
CPCM Dielectric	-0.03629488	Eh
Nuclear Repulsion	3281.36774768	Eh
Dispersion correction	-0.023610219	Eh

Report data

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