Temephos_CONF886_water

Title:	Temephos_CONF886_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391899
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_CONF886_water
S	-0.068249	-2.572554	-0.388532
S	-7.427239	2.010063	0.459976
S	5.551411	1.158424	-2.493055
P	-5.976284	0.856742	0.936300
P	6.028545	0.664318	-0.702673
O	-4.673935	1.124309	0.021031
O	4.834250	0.650415	0.390278
O	-6.248287	-0.713721	0.863494
O	-5.353126	1.001130	2.395543
O	6.753796	-0.746408	-0.543865
O	6.975652	1.634424	0.126138
C	-1.409208	-1.427030	-0.247160
C	1.363880	-1.560297	-0.156324
C	-3.603433	0.243561	-0.033742
C	3.690185	-0.099941	0.176203
C	-1.453050	-0.454242	0.747878
C	2.419555	-2.084624	0.581837
C	-2.476949	-1.558541	-1.128599
C	1.485686	-0.299096	-0.734136
C	-2.544301	0.392430	0.847937
C	3.593684	-1.361472	0.736695
C	-3.585092	-0.732447	-1.014006
C	2.642677	0.439811	-0.555367
C	-7.103089	-1.280397	-0.138328
C	-6.205457	1.022954	3.548980
C	6.614759	-1.823342	-1.476582
C	8.165286	2.155958	-0.480863
H	-0.634782	-0.344674	1.447266
H	2.331852	-3.057860	1.047180
H	-2.450947	-2.302330	-1.914521
H	0.678150	0.119060	-1.320509
H	-2.564794	1.161798	1.608262
H	4.413312	-1.771212	1.312455
H	-4.412430	-0.833263	-1.704746
H	2.728814	1.426931	-0.988750
H	-6.770154	-1.024572	-1.143995
H	-8.130814	-0.946277	-0.001106
H	-7.053146	-2.358435	-0.010833
H	-6.730409	0.075385	3.668503
H	-5.561327	1.186752	4.408125
H	-6.929595	1.834649	3.481450
H	6.698281	-1.471166	-2.504209
H	7.422890	-2.519910	-1.269392
H	5.659208	-2.329548	-1.343581
H	8.662474	2.751462	0.279393
H	8.832532	1.355564	-0.800579
H	7.921058	2.789443	-1.333034

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	1.769061
S1	C12	1.769289
S2	P4	1.913715
S3	P5	1.917620
P4	O6	1.614132
P4	O9	1.593287
P4	O8	1.595506
P5	O11	1.589039
P5	O7	1.618974
P5	O10	1.594163
O6	C14	1.387333
O7	C15	1.384827
O8	C24	1.433686
O9	C25	1.434350
O10	C26	1.431460
O11	C27	1.433763
C12	C16	1.392243
C12	C18	1.390791
C13	C17	1.390773
C13	C19	1.392599
C14	C20	1.386103
C14	C22	1.383418
C15	C23	1.387011
C15	C21	1.383808
C16	H28	1.081994
C16	C20	1.384808
C17	C21	1.387627
C17	H29	1.082324
C18	C22	1.386919
C18	H30	1.082392
C19	H31	1.082036
C19	C23	1.384402
C20	H32	1.081869
C21	H33	1.082209
C22	H34	1.082485
C23	H35	1.081502
C24	H38	1.086699
C24	H37	1.089351
C24	H36	1.089797
C25	H40	1.086215
C25	H41	1.089855
C25	H39	1.089838
C26	H42	1.089505
C26	H43	1.086835
C26	H44	1.089501
C27	H45	1.086191
C27	H47	1.089562
C27	H46	1.089984

Solvation input


CPCM Dielectric	-0.03806221Eh
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	-2950.71950450	Eh
Nuclear Repulsion	3246.53772529	Eh
Electronic Energy	-6197.25722979	Eh
One Electron Energy	-10524.19896805	Eh
Two Electron Energy	4326.94173825	Eh
Potential Energy	-5893.26890575	Eh
Kinetic Energy	2942.54940125	Eh
Virial Ratio	2.00277654
Dispersion correction	-0.023801098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92843	-2.84987	1.07856
y	-7.41862	5.25528	-2.16334
z	2.91294	-2.10735	0.80559
μ [Debye]			6.47649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7195045	Eh
Final Single Point Energy	-2950.7433056
CPCM Dielectric	-0.03806221	Eh
Nuclear Repulsion	3246.53772529	Eh
Dispersion correction	-0.023801098	Eh

Report data

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