Temephos_CONF29_water

Title:	Temephos_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392133
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_CONF29_water
S	0.100627	-3.929300	0.429998
S	-3.069138	1.982884	1.630627
S	2.897734	1.983027	-1.664979
P	-4.586099	1.239478	0.728207
P	4.538953	1.282567	-0.969465
O	-4.623410	-0.371452	0.596327
O	4.620533	-0.328049	-0.831349
O	-4.814848	1.657187	-0.791523
O	-6.022926	1.518283	1.355986
O	5.870812	1.577611	-1.788139
O	4.970441	1.717216	0.498823
C	-1.278655	-2.816931	0.468579
C	1.429251	-2.817854	0.057241
C	-3.492094	-1.158952	0.541985
C	3.541192	-1.127322	-0.520689
C	-2.216372	-2.948713	1.486319
C	2.198836	-3.027860	-1.079770
C	-1.465966	-1.855415	-0.521153
C	1.734493	-1.762302	0.912081
C	-3.328342	-2.119946	1.523362
C	3.260225	-2.182529	-1.370740
C	-2.566668	-1.017022	-0.481982
C	2.784635	-0.908701	0.623040
C	-4.734690	3.035211	-1.183660
C	-6.240082	1.401063	2.768081
C	5.915181	1.421709	-3.211638
C	4.889561	3.082392	0.928461
H	-2.078645	-3.686596	2.265870
H	1.966897	-3.841860	-1.753665
H	-0.752169	-1.749763	-1.327803
H	1.149755	-1.598783	1.807912
H	-4.055362	-2.216232	2.319361
H	3.857533	-2.339870	-2.259275
H	-2.706947	-0.276450	-1.258886
H	3.018428	-0.099755	1.302597
H	-5.536873	3.617589	-0.731070
H	-4.840743	3.057009	-2.264534
H	-3.771815	3.464785	-0.907568
H	-7.277202	1.671858	2.945998
H	-6.072764	0.378563	3.107265
H	-5.590505	2.079310	3.320935
H	6.909782	1.726522	-3.525027
H	5.751246	0.382559	-3.497143
H	5.173388	2.055314	-3.697099
H	5.626608	3.696013	0.411499
H	3.892020	3.488360	0.761129
H	5.102932	3.084575	1.993803

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	1.771864
S1	C12	1.772363
S2	P4	1.915251
S3	P5	1.915198
P4	O9	1.592580
P4	O8	1.592604
P4	O6	1.616750
P5	O11	1.590903
P5	O10	1.590951
P5	O7	1.618584
O6	C14	1.379487
O7	C15	1.378522
O8	C24	1.434973
O9	C25	1.433496
O10	C26	1.432698
O11	C27	1.433470
C12	C18	1.392540
C12	C16	1.390135
C13	C19	1.392162
C13	C17	1.388941
C14	C20	1.383266
C14	C22	1.387467
C15	C23	1.388629
C15	C21	1.383832
C16	C20	1.387337
C16	H28	1.082192
C17	C21	1.387730
C17	H29	1.081909
C18	H30	1.082290
C18	C22	1.384190
C19	C23	1.383827
C19	H31	1.082206
C20	H32	1.082332
C21	H33	1.082140
C22	H34	1.082453
C23	H35	1.082058
C24	H38	1.089903
C24	H36	1.089724
C24	H37	1.086283
C25	H40	1.090205
C25	H39	1.086555
C25	H41	1.089778
C26	H43	1.090055
C26	H42	1.086441
C26	H44	1.089672
C27	H46	1.089907
C27	H45	1.089504
C27	H47	1.086502

Solvation input


CPCM Dielectric	-0.03663243Eh
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	-2950.72176249	Eh
Nuclear Repulsion	3356.83827459	Eh
Electronic Energy	-6307.56003709	Eh
One Electron Energy	-10746.13064034	Eh
Two Electron Energy	4438.57060325	Eh
Potential Energy	-5893.28062671	Eh
Kinetic Energy	2942.55886422	Eh
Virial Ratio	2.00277408
Dispersion correction	-0.023562167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21997	0.32307	0.10310
y	9.67889	-8.70686	0.97203
z	-0.74015	0.58097	-0.15918
μ [Debye]			2.51729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72176249	Eh
Final Single Point Energy	-2950.74532466
CPCM Dielectric	-0.03663243	Eh
Nuclear Repulsion	3356.83827459	Eh
Dispersion correction	-0.023562167	Eh

Report data

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