Temephos_CONF360_water

Title:	Temephos_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392116
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_CONF360_water
S	-0.010433	-3.017810	-0.484940
S	-6.270934	-0.918408	1.455203
S	5.515115	0.638434	-2.690360
P	-5.735644	0.780930	0.755084
P	5.727563	1.020342	-0.829328
O	-4.142619	1.045003	0.668241
O	5.076414	-0.066996	0.188871
O	-6.197192	2.084474	1.542908
O	-6.170095	1.134780	-0.734331
O	7.201087	1.089172	-0.232620
O	5.127378	2.430327	-0.411291
C	-1.260395	-1.817307	-0.127537
C	1.475282	-2.072898	-0.290487
C	-3.224725	0.052507	0.395990
C	3.873922	-0.705435	-0.017219
C	-1.320474	-1.199323	1.119430
C	2.631334	-2.750775	0.085165
C	-2.204745	-1.509052	-1.098024
C	1.535047	-0.704975	-0.536401
C	-2.298754	-0.256899	1.381159
C	3.833668	-2.071928	0.205527
C	-3.199607	-0.577364	-0.836524
C	2.727248	-0.016007	-0.384189
C	-6.188246	2.116477	2.975631
C	-7.503847	0.875544	-1.192451
C	8.157559	0.058523	-0.513611
C	5.123297	2.906541	0.944656
H	-0.597991	-1.445628	1.886398
H	2.602302	-3.813160	0.292013
H	-2.162909	-1.982730	-2.069771
H	0.651982	-0.157801	-0.838266
H	-2.343499	0.236963	2.343092
H	4.731039	-2.602845	0.495742
H	-3.922142	-0.329095	-1.602727
H	2.742711	1.053655	-0.548159
H	-5.192694	1.915409	3.371199
H	-6.894900	1.394948	3.383961
H	-6.490656	3.119329	3.263702
H	-7.743326	-0.184773	-1.116154
H	-8.233937	1.456001	-0.629125
H	-7.536044	1.176715	-2.235736
H	8.333602	-0.024991	-1.585736
H	9.080233	0.348636	-0.019177
H	7.827804	-0.903515	-0.121869
H	4.443696	3.753715	0.970522
H	4.766547	2.146686	1.639033
H	6.118690	3.235036	1.238988

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	1.771446
S1	C12	1.769562
S2	P4	1.914276
S3	P5	1.911656
P4	O8	1.591515
P4	O9	1.591325
P4	O6	1.617098
P5	O10	1.591248
P5	O11	1.588406
P5	O7	1.625739
O6	C14	1.379021
O7	C15	1.376977
O8	C24	1.433108
O9	C25	1.433866
O10	C26	1.433887
O11	C27	1.437146
C12	C16	1.392997
C12	C18	1.388763
C13	C19	1.391136
C13	C17	1.391793
C14	C20	1.386980
C14	C22	1.384362
C15	C23	1.387386
C15	C21	1.385113
C16	C20	1.383364
C16	H28	1.082076
C17	C21	1.385975
C17	H29	1.082724
C18	C22	1.387867
C18	H30	1.081856
C19	C23	1.385348
C19	H31	1.081816
C20	H32	1.082228
C21	H33	1.082300
C22	H34	1.082017
C23	H35	1.082267
C24	H36	1.089966
C24	H38	1.086347
C24	H37	1.089356
C25	H40	1.089632
C25	H41	1.086363
C25	H39	1.089699
C26	H43	1.086259
C26	H42	1.089687
C26	H44	1.089824
C27	H47	1.088737
C27	H45	1.086384
C27	H46	1.089408

Solvation input


CPCM Dielectric	-0.03921105Eh
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	-2950.72179040	Eh
Nuclear Repulsion	3260.08296318	Eh
Electronic Energy	-6210.80475358	Eh
One Electron Energy	-10551.65708709	Eh
Two Electron Energy	4340.85233351	Eh
Potential Energy	-5893.27701286	Eh
Kinetic Energy	2942.55522246	Eh
Virial Ratio	2.00277533
Dispersion correction	-0.023605086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35535	0.32569	-0.02967
y	6.84393	-5.59029	1.25364
z	8.02243	-5.89071	2.13172
μ [Debye]			6.28639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7217904	Eh
Final Single Point Energy	-2950.74539548
CPCM Dielectric	-0.03921105	Eh
Nuclear Repulsion	3260.08296318	Eh
Dispersion correction	-0.023605086	Eh

Report data

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