Temephos_CONF623_water

Title:	Temephos_CONF623_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391993
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_CONF623_water
S	-0.068793	-2.988329	-1.062569
S	-6.346632	-0.209236	-1.011169
S	7.498205	0.960330	0.675413
P	-5.670325	0.958921	0.346158
P	5.619484	0.761709	0.372751
O	-4.062144	1.105282	0.425639
O	5.108752	-0.730084	0.721500
O	-5.990875	0.605214	1.864453
O	-6.101898	2.488980	0.279952
O	4.625264	1.634952	1.258616
O	5.084166	1.063477	-1.100419
C	-1.259411	-1.760553	-0.604966
C	1.444160	-2.241931	-0.521823
C	-3.167836	0.117832	0.081310
C	3.875260	-1.206067	0.298797
C	-1.220077	-0.488045	-1.169043
C	1.534041	-1.527717	0.669613
C	-2.264022	-2.084382	0.297817
C	2.584214	-2.438482	-1.293901
C	-2.171019	0.454653	-0.823222
C	2.747828	-0.998772	1.077382
C	-3.227769	-1.147115	0.642029
C	3.804373	-1.925821	-0.881257
C	-7.333938	0.316439	2.274380
C	-6.179886	3.181231	-0.972162
C	4.776369	3.057707	1.341725
C	5.860096	0.728394	-2.257528
H	-0.447820	-0.228769	-1.881304
H	0.659471	-1.377476	1.288958
H	-2.296113	-3.067306	0.748588
H	2.527192	-2.982709	-2.227769
H	-2.144420	1.445761	-1.257108
H	2.813369	-0.450609	2.007779
H	-3.993835	-1.403787	1.361938
H	4.691573	-2.083679	-1.480813
H	-7.296836	0.123068	3.342651
H	-7.716673	-0.565296	1.761137
H	-7.994364	1.162597	2.087238
H	-5.222616	3.167778	-1.493488
H	-6.948161	2.745356	-1.609434
H	-6.444191	4.209129	-0.739818
H	4.001800	3.413050	2.015440
H	5.753315	3.321807	1.746249
H	4.645965	3.526286	0.366714
H	6.747741	1.355794	-2.319809
H	6.157500	-0.319347	-2.255659
H	5.224622	0.915329	-3.118129

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	1.771593
S1	C12	1.770425
S2	P4	1.914241
S3	P5	1.913282
P4	O8	1.591565
P4	O6	1.616782
P4	O9	1.591138
P5	O10	1.592414
P5	O11	1.596201
P5	O7	1.614905
O6	C14	1.376011
O7	C15	1.388071
O8	C24	1.433614
O9	C25	1.432858
O10	C26	1.433168
O11	C27	1.432916
C12	C18	1.388930
C12	C16	1.392482
C13	C19	1.390849
C13	C17	1.392013
C14	C22	1.384951
C14	C20	1.387541
C15	C21	1.385738
C15	C23	1.384051
C16	H28	1.082091
C16	C20	1.382954
C17	C21	1.385401
C17	H29	1.082143
C18	C22	1.387717
C18	H30	1.081834
C19	C23	1.386320
C19	H31	1.082379
C20	H32	1.082247
C21	H33	1.081858
C22	H34	1.082131
C23	H35	1.082363
C24	H38	1.089572
C24	H36	1.086265
C24	H37	1.089661
C25	H41	1.086469
C25	H39	1.090104
C25	H40	1.089197
C26	H43	1.089868
C26	H42	1.086332
C26	H44	1.089595
C27	H46	1.089134
C27	H47	1.086005
C27	H45	1.088771

Solvation input


CPCM Dielectric	-0.03886405Eh
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	-2950.72127796	Eh
Nuclear Repulsion	3274.67858148	Eh
Electronic Energy	-6225.39985944	Eh
One Electron Energy	-10580.44667695	Eh
Two Electron Energy	4355.04681751	Eh
Potential Energy	-5893.29168105	Eh
Kinetic Energy	2942.57040309	Eh
Virial Ratio	2.00276998
Dispersion correction	-0.023645879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.91214	5.18643	-1.72570
y	10.81429	-8.92074	1.89355
z	-2.42716	1.90027	-0.52689
μ [Debye]			6.64825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72127796	Eh
Final Single Point Energy	-2950.74492384
CPCM Dielectric	-0.03886405	Eh
Nuclear Repulsion	3274.67858148	Eh
Dispersion correction	-0.023645879	Eh

Report data

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