Temephos_CONF125_water

Title:	Temephos_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392223
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_CONF125_water
S	0.197873	-3.794922	0.359140
S	-4.459828	1.226413	2.855991
S	3.109622	2.258976	-1.275074
P	-4.795957	1.188355	0.971168
P	4.705400	1.222918	-1.057809
O	-4.497424	-0.197325	0.197861
O	4.614967	-0.329873	-1.506606
O	-3.978280	2.196357	0.051491
O	-6.295165	1.439809	0.502363
O	5.990900	1.677386	-1.878308
O	5.284762	1.066906	0.415810
C	-1.171761	-2.671710	0.326955
C	1.510676	-2.751190	-0.210790
C	-3.370220	-0.977885	0.294916
C	3.577938	-1.133301	-1.067595
C	-1.048956	-1.351782	0.747012
C	2.660710	-2.625987	0.557936
C	-2.410844	-3.139871	-0.096637
C	1.413625	-2.081593	-1.428305
C	-2.137661	-0.495985	0.716022
C	3.705044	-1.819503	0.126964
C	-3.512755	-2.299960	-0.096599
C	2.439957	-1.256210	-1.851572
C	-3.738891	3.548873	0.463487
C	-7.403376	0.906202	1.239794
C	5.874175	2.176873	-3.217441
C	5.253462	2.153837	1.350009
H	-0.096298	-0.968655	1.088415
H	2.743338	-3.142372	1.505074
H	-2.524977	-4.160722	-0.437584
H	0.528413	-2.187259	-2.041694
H	-1.998527	0.531519	1.022359
H	4.601161	-1.723600	0.725253
H	-4.475878	-2.666641	-0.427039
H	2.363024	-0.722911	-2.789519
H	-3.121208	4.001081	-0.307122
H	-3.208566	3.579570	1.414787
H	-4.672294	4.104667	0.547938
H	-8.301030	1.213466	0.710757
H	-7.365462	-0.182234	1.278460
H	-7.426349	1.306665	2.252453
H	6.880048	2.430180	-3.540204
H	5.462400	1.421647	-3.886560
H	5.249982	3.069278	-3.247488
H	5.692811	1.780407	2.270651
H	5.838340	2.999905	0.990500
H	4.229782	2.472982	1.541575

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	1.771341
S1	C12	1.771592
S2	P4	1.914938
S3	P5	1.914975
P4	O8	1.590745
P4	O9	1.590796
P4	O6	1.614693
P5	O11	1.591085
P5	O10	1.591311
P5	O7	1.618875
O6	C14	1.374512
O7	C15	1.383350
O8	C24	1.433997
O9	C25	1.434110
O10	C26	1.434012
O11	C27	1.433571
C12	C16	1.390589
C12	C18	1.390659
C13	C17	1.388954
C13	C19	1.392883
C14	C20	1.388798
C14	C22	1.386176
C15	C21	1.383474
C15	C23	1.387345
C16	H28	1.082081
C16	C20	1.385145
C17	H29	1.081920
C17	C21	1.388087
C18	C22	1.385517
C18	H30	1.082316
C19	H31	1.082133
C19	C23	1.383391
C20	H32	1.081187
C21	H33	1.081745
C22	H34	1.082244
C23	H35	1.081698
C24	H36	1.086215
C24	H38	1.089624
C24	H37	1.089568
C25	H39	1.086312
C25	H41	1.089209
C25	H40	1.089782
C26	H42	1.086334
C26	H44	1.089452
C26	H43	1.089791
C27	H46	1.089569
C27	H45	1.086305
C27	H47	1.089253

Solvation input


CPCM Dielectric	-0.03440042Eh
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	-2950.72019272	Eh
Nuclear Repulsion	3335.07771540	Eh
Electronic Energy	-6285.79790812	Eh
One Electron Energy	-10702.17638360	Eh
Two Electron Energy	4416.37847548	Eh
Potential Energy	-5893.29587685	Eh
Kinetic Energy	2942.57568413	Eh
Virial Ratio	2.00276782
Dispersion correction	-0.023235590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56751	-0.22493	0.34258
y	10.07755	-8.86380	1.21375
z	-1.14645	0.52338	-0.62307
μ [Debye]			3.57552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72019272	Eh
Final Single Point Energy	-2950.74342831
CPCM Dielectric	-0.03440042	Eh
Nuclear Repulsion	3335.0777154	Eh
Dispersion correction	-0.023235590	Eh

Report data

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