Temephos_CONF496_water

Title:	Temephos_CONF496_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392064
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_CONF496_water
S	-0.150119	-3.271595	0.007632
S	-3.971344	2.541087	-0.240153
S	6.167604	-0.896859	-1.558272
P	-5.274699	1.455039	0.642288
P	5.464034	0.695195	-0.754992
O	-5.151317	-0.142190	0.361016
O	4.408378	0.483322	0.450653
O	-6.811229	1.668573	0.288588
O	-5.265033	1.629056	2.220041
O	6.507111	1.680735	-0.068456
O	4.637452	1.685660	-1.687263
C	-1.601942	-2.264355	0.111017
C	1.164228	-2.093949	0.151894
C	-3.950643	-0.811370	0.293412
C	3.334941	-0.383158	0.321924
C	-1.883563	-1.530737	1.260536
C	1.064526	-0.789731	-0.322772
C	-2.508683	-2.268410	-0.941907
C	2.361001	-2.531272	0.713705
C	-3.051510	-0.793803	1.352259
C	2.147202	0.070524	-0.229796
C	-3.688143	-1.542968	-0.851586
C	3.453475	-1.680870	0.787898
C	-7.266075	1.691932	-1.070391
C	-6.122971	0.870197	3.089496
C	7.614161	1.185365	0.695175
C	5.150757	2.101261	-2.959606
H	-1.192356	-1.532439	2.093233
H	0.145542	-0.431807	-0.767931
H	-2.298223	-2.831081	-1.841802
H	2.449662	-3.538624	1.100350
H	-3.262636	-0.238305	2.256778
H	2.058444	1.088450	-0.585685
H	-4.395842	-1.544945	-1.670383
H	4.380847	-2.023092	1.227359
H	-7.132966	0.720355	-1.545655
H	-6.739420	2.454414	-1.644195
H	-8.324755	1.933388	-1.039588
H	-5.763762	1.040855	4.100403
H	-7.152873	1.215103	3.011478
H	-6.075252	-0.196373	2.872636
H	7.271884	0.643692	1.576647
H	8.246072	0.535832	0.090427
H	8.186316	2.054156	1.008843
H	6.064379	2.683199	-2.840656
H	5.344794	1.243053	-3.602571
H	4.386000	2.725419	-3.413451

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	1.770641
S1	C12	1.770031
S2	P4	1.912312
S3	P5	1.917004
P4	O6	1.626492
P4	O8	1.591108
P4	O9	1.587350
P5	O10	1.590796
P5	O11	1.591662
P5	O7	1.616440
O6	C14	1.376223
O7	C15	1.385506
O8	C24	1.433267
O9	C25	1.438011
O10	C26	1.433207
O11	C27	1.433549
C12	C18	1.389548
C12	C16	1.392444
C13	C17	1.391486
C13	C19	1.392533
C14	C20	1.389210
C14	C22	1.383894
C15	C23	1.383921
C15	C21	1.385982
C16	C20	1.384047
C16	H28	1.082199
C17	H29	1.082039
C17	C21	1.385955
C18	H30	1.081990
C18	C22	1.387642
C19	C23	1.386430
C19	H31	1.082642
C20	H32	1.082269
C21	H33	1.081993
C22	H34	1.082252
C23	H35	1.081786
C24	H36	1.089750
C24	H38	1.086303
C24	H37	1.089952
C25	H39	1.086319
C25	H40	1.088919
C25	H41	1.089439
C26	H43	1.089461
C26	H42	1.089750
C26	H44	1.086530
C27	H45	1.089728
C27	H46	1.089759
C27	H47	1.086463

Solvation input


CPCM Dielectric	-0.03837603Eh
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	-2950.72264388	Eh
Nuclear Repulsion	3284.54068167	Eh
Electronic Energy	-6235.26332555	Eh
One Electron Energy	-10601.01161932	Eh
Two Electron Energy	4365.74829377	Eh
Potential Energy	-5893.25781954	Eh
Kinetic Energy	2942.53517565	Eh
Virial Ratio	2.00278245
Dispersion correction	-0.023674979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.65456	2.12101	-1.53355
y	3.74404	-3.65705	0.08699
z	0.77977	-0.16211	0.61766
μ [Debye]			4.20807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72264388	Eh
Final Single Point Energy	-2950.74631886
CPCM Dielectric	-0.03837603	Eh
Nuclear Repulsion	3284.54068167	Eh
Dispersion correction	-0.023674979	Eh

Report data

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