Temephos_CONF129_water

Title:	Temephos_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392221
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_CONF129_water
S	0.187132	-3.179775	0.366863
S	-5.904197	-0.564602	1.989728
S	4.028326	2.457012	-0.642727
P	-5.667453	0.607940	0.494207
P	5.465082	1.189422	-0.646516
O	-4.145803	0.825873	-0.008553
O	5.110132	-0.294203	-1.186313
O	-6.145932	2.117154	0.659360
O	-6.362260	0.202741	-0.880075
O	6.736286	1.524413	-1.543358
O	6.129856	0.836109	0.755951
C	-1.091238	-1.961432	0.242750
C	1.626161	-2.253518	-0.084695
C	-3.163055	-0.135920	0.088986
C	3.942982	-0.931415	-0.803056
C	-2.259925	-2.285794	-0.435335
C	1.640847	-1.433509	-1.210478
C	-0.970408	-0.715225	0.852618
C	2.781317	-2.410620	0.671521
C	-3.305189	-1.376373	-0.508732
C	2.796000	-0.758138	-1.563071
C	-2.004042	0.201117	0.771605
C	3.948726	-1.752092	0.310422
C	-5.888982	2.848875	1.864696
C	-7.739301	-0.198340	-0.909947
C	6.584728	2.104736	-2.845766
C	6.424322	1.866091	1.709707
H	-2.361018	-3.246309	-0.923189
H	0.750479	-1.312715	-1.813617
H	-0.071447	-0.453184	1.395198
H	2.776533	-3.037505	1.553621
H	-4.202299	-1.635702	-1.055656
H	2.809704	-0.118573	-2.435345
H	-1.913232	1.171837	1.241579
H	4.848864	-1.879134	0.897163
H	-4.818866	2.937669	2.052331
H	-6.370578	2.374237	2.718918
H	-6.309295	3.840132	1.719443
H	-7.951651	-0.502425	-1.930873
H	-7.916659	-1.038902	-0.239576
H	-8.393525	0.629430	-0.637291
H	7.585904	2.214314	-3.252908
H	6.001137	1.459017	-3.501842
H	6.110659	3.083464	-2.782083
H	7.161407	2.566013	1.317085
H	5.521113	2.406904	1.990545
H	6.833541	1.368869	2.584537

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	1.769933
S1	C12	1.770309
S2	P4	1.915068
S3	P5	1.916003
P4	O8	1.591837
P4	O6	1.617307
P4	O9	1.592355
P5	O11	1.591750
P5	O10	1.591384
P5	O7	1.618182
O6	C14	1.378533
O7	C15	1.383895
O8	C24	1.433274
O9	C25	1.434573
O10	C26	1.433880
O11	C27	1.434302
C12	C16	1.389546
C12	C18	1.392685
C13	C19	1.389579
C13	C17	1.392845
C14	C22	1.386677
C14	C20	1.384266
C15	C23	1.383249
C15	C21	1.386800
C16	C20	1.387447
C16	H28	1.082040
C17	C21	1.383772
C17	H29	1.082184
C18	H30	1.082215
C18	C22	1.383707
C19	C23	1.388127
C19	H31	1.082177
C20	H32	1.082212
C21	H33	1.081708
C22	H34	1.082321
C23	H35	1.081967
C24	H36	1.090064
C24	H38	1.086440
C24	H37	1.089455
C25	H39	1.086209
C25	H40	1.089678
C25	H41	1.089749
C26	H42	1.086336
C26	H44	1.089360
C26	H43	1.089939
C27	H45	1.089650
C27	H47	1.086286
C27	H46	1.089557

Solvation input


CPCM Dielectric	-0.03556552Eh
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	-2950.72185769	Eh
Nuclear Repulsion	3276.52192292	Eh
Electronic Energy	-6227.24378061	Eh
One Electron Energy	-10585.13265522	Eh
Two Electron Energy	4357.88887460	Eh
Potential Energy	-5893.29292629	Eh
Kinetic Energy	2942.57106860	Eh
Virial Ratio	2.00276995
Dispersion correction	-0.023175870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30715	0.12425	0.43140
y	8.72831	-7.40077	1.32753
z	-0.67663	0.19643	-0.48020
μ [Debye]			3.75210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72185769	Eh
Final Single Point Energy	-2950.74503356
CPCM Dielectric	-0.03556552	Eh
Nuclear Repulsion	3276.52192292	Eh
Dispersion correction	-0.023175870	Eh

Report data

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