Temephos_CONF889_water

Title:	Temephos_CONF889_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391896
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_CONF889_water
S	-0.069448	-2.585775	-0.107465
S	-7.460155	2.000489	0.435000
S	5.770117	0.776602	-2.864144
P	-5.966172	0.907423	0.917109
P	6.019546	0.605963	-0.975048
O	-4.765102	1.023347	-0.157645
O	4.732581	0.864717	-0.030548
O	-6.244854	-0.653614	1.096956
O	-5.193860	1.243143	2.268484
O	6.478016	-0.825664	-0.437465
O	7.038407	1.680468	-0.399059
C	-1.430955	-1.455723	-0.123879
C	1.334440	-1.509329	-0.085591
C	-3.663494	0.179762	-0.115805
C	3.615997	0.050217	-0.076212
C	-2.554987	-1.801693	-0.867039
C	2.354248	-1.770122	0.822207
C	-1.435825	-0.282847	0.626360
C	1.469988	-0.465473	-0.997512
C	-3.679155	-0.989675	-0.855202
C	3.506276	-0.996927	0.821514
C	-2.547794	0.542681	0.622605
C	2.607062	0.324260	-0.987847
C	-7.163420	-1.352254	0.247658
C	-5.912570	1.389362	3.500800
C	7.434923	-1.615161	-1.155030
C	7.462656	1.682829	0.974543
H	-2.559799	-2.702178	-1.467558
H	2.252364	-2.570374	1.543536
H	-0.574130	-0.002342	1.217546
H	0.688813	-0.260219	-1.717727
H	-4.549211	-1.259129	-1.440070
H	4.294350	-1.194988	1.535846
H	-2.539810	1.463600	1.190122
H	2.705384	1.148618	-1.681208
H	-6.864818	-1.297221	-0.798860
H	-8.171267	-0.954189	0.356491
H	-7.150337	-2.390320	0.566781
H	-5.179446	1.647836	4.259706
H	-6.651045	2.187505	3.426848
H	-6.407277	0.459773	3.781804
H	7.588702	-2.519276	-0.572136
H	7.055217	-1.881019	-2.141098
H	8.384127	-1.090690	-1.260186
H	6.641459	1.950189	1.637794
H	7.871332	0.716395	1.266802
H	8.243584	2.434003	1.052450

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	1.769213
S1	C12	1.769460
S2	P4	1.912906
S3	P5	1.913117
P4	O6	1.615891
P4	O9	1.592290
P4	O8	1.595884
P5	O11	1.588837
P5	O7	1.617193
P5	O10	1.596479
O6	C14	1.388138
O7	C15	1.382843
O8	C24	1.432888
O9	C25	1.434060
O10	C26	1.433135
O11	C27	1.437628
C12	C18	1.392308
C12	C16	1.391197
C13	C17	1.390007
C13	C19	1.392698
C14	C22	1.386271
C14	C20	1.383668
C15	C23	1.387129
C15	C21	1.383641
C16	C20	1.386819
C16	H28	1.082368
C17	C21	1.387444
C17	H29	1.082173
C18	H30	1.081990
C18	C22	1.384914
C19	H31	1.082161
C19	C23	1.384453
C20	H32	1.082439
C21	H33	1.081924
C22	H34	1.081772
C23	H35	1.081657
C24	H38	1.086090
C24	H37	1.089062
C24	H36	1.089675
C25	H39	1.086378
C25	H40	1.089884
C25	H41	1.089878
C26	H44	1.089548
C26	H42	1.086663
C26	H43	1.089581
C27	H47	1.086361
C27	H46	1.089232
C27	H45	1.088920

Solvation input


CPCM Dielectric	-0.04067198Eh
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	-2950.72134667	Eh
Nuclear Repulsion	3244.68248658	Eh
Electronic Energy	-6195.40383325	Eh
One Electron Energy	-10520.54444252	Eh
Two Electron Energy	4325.14060927	Eh
Potential Energy	-5893.26781076	Eh
Kinetic Energy	2942.54646408	Eh
Virial Ratio	2.00277817
Dispersion correction	-0.023785015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80254	-3.44103	1.36151
y	-7.16211	5.14043	-2.02168
z	10.49123	-7.89184	2.59939
μ [Debye]			9.05741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72134667	Eh
Final Single Point Energy	-2950.74513169
CPCM Dielectric	-0.04067198	Eh
Nuclear Repulsion	3244.68248658	Eh
Dispersion correction	-0.023785015	Eh

Report data

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