Temephos_CONF297_gas

Title:	Temephos_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392673
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_CONF297_gas
S	0.130534	-3.684037	0.029642
S	-4.776334	0.714667	2.985666
S	3.353199	2.545269	-1.184083
P	-4.918826	0.962266	1.094709
P	4.828692	1.334271	-1.071897
O	-4.741736	-0.345672	0.164151
O	4.681815	0.086793	-0.062106
O	-3.879602	1.956744	0.411846
O	-6.313593	1.502005	0.541650
O	5.263097	0.581275	-2.408891
O	6.217267	1.936159	-0.566932
C	-1.300418	-2.646062	0.083663
C	1.438218	-2.493334	-0.022781
C	-3.588789	-1.095691	0.167420
C	3.588676	-0.749745	-0.077320
C	-2.216714	-2.807618	1.114575
C	2.573717	-2.802993	-0.763118
C	-1.543019	-1.704426	-0.913146
C	1.390580	-1.300078	0.691881
C	-3.371544	-2.039317	1.155681
C	3.654229	-1.935594	-0.787097
C	-2.676307	-0.914713	-0.862537
C	2.457725	-0.420478	0.652844
C	-3.460443	3.154839	1.055301
C	-7.547388	0.999189	1.039481
C	5.326363	1.274260	-3.649793
C	6.261834	2.912068	0.466324
H	-2.023653	-3.529511	1.896800
H	2.613081	-3.722091	-1.333189
H	-0.834709	-1.578902	-1.721250
H	0.515130	-1.048791	1.275655
H	-4.086722	-2.161975	1.957070
H	4.540899	-2.177182	-1.357415
H	-2.866467	-0.173397	-1.626787
H	2.418294	0.513067	1.197085
H	-2.611135	3.531708	0.491312
H	-3.158582	2.964984	2.085658
H	-4.256033	3.900748	1.045726
H	-7.720692	-0.022103	0.697491
H	-7.573275	1.021845	2.129712
H	-8.330519	1.641907	0.645203
H	5.487441	0.524250	-4.419901
H	4.397412	1.809100	-3.851105
H	6.157335	1.980783	-3.661877
H	7.290891	3.257300	0.526563
H	5.607081	3.755192	0.242692
H	5.974981	2.482433	1.427311

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	1.769339
S1	C12	1.768597
S2	P4	1.912414
S3	P5	1.912114
P4	O9	1.594543
P4	O8	1.592255
P4	O6	1.614931
P5	O11	1.595431
P5	O10	1.594761
P5	O7	1.611661
O6	C14	1.375437
O7	C15	1.376583
O8	C24	1.423081
O9	C25	1.422290
O10	C26	1.422698
O11	C27	1.421971
C12	C18	1.392538
C12	C16	1.388697
C13	C19	1.391715
C13	C17	1.390448
C14	C20	1.383577
C14	C22	1.387872
C15	C21	1.383589
C15	C23	1.385859
C16	C20	1.387663
C16	H28	1.081794
C17	H29	1.082253
C17	C21	1.385807
C18	H30	1.081893
C18	C22	1.382226
C19	H31	1.081827
C19	C23	1.383481
C20	H32	1.081087
C21	H33	1.081578
C22	H34	1.081568
C23	H35	1.081323
C24	H38	1.090612
C24	H37	1.090321
C24	H36	1.086940
C25	H39	1.090884
C25	H41	1.087123
C25	H40	1.090774
C26	H42	1.086981
C26	H44	1.090796
C26	H43	1.090656
C27	H45	1.087093
C27	H46	1.090674
C27	H47	1.091039

Total SCF energy

	Value	Units
Total Energy	-2950.71215473	Eh
Nuclear Repulsion	3327.89248550	Eh
Electronic Energy	-6278.60464023	Eh
One Electron Energy	-10686.44937248	Eh
Two Electron Energy	4407.84473225	Eh
Potential Energy	-5893.36798676	Eh
Kinetic Energy	2942.65583203	Eh
Virial Ratio	2.00273777
Dispersion correction	-0.022976156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.98902	-1.69442	0.29460
y	9.80820	-8.94970	0.85850
z	-2.98403	2.37906	-0.60497
μ [Debye]			2.77255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71215473	Eh
Final Single Point Energy	-2950.73513088
Nuclear Repulsion	3327.8924855	Eh
Dispersion correction	-0.022976156	Eh

Report data

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