Temephos_CONF847_water

Title:	Temephos_CONF847_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391910
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_CONF847_water
S	0.010706	-3.286670	0.234894
S	-4.496138	1.612733	2.178203
S	7.039399	1.893408	-0.083493
P	-5.471634	1.054037	0.632115
P	5.470345	0.944938	-0.629768
O	-4.596629	0.335566	-0.535215
O	4.994319	-0.107834	0.497390
O	-6.206801	2.169897	-0.231989
O	-6.654655	0.047500	0.959751
O	4.183653	1.821124	-0.985282
O	5.564749	-0.002164	-1.905668
C	-1.319314	-2.138082	0.040236
C	1.451767	-2.263025	0.279995
C	-3.522757	-0.492757	-0.301470
C	3.806197	-0.816355	0.393578
C	-2.479259	-2.357218	0.773782
C	2.614970	-2.770837	-0.289998
C	-1.273335	-1.089655	-0.875267
C	1.481252	-1.027835	0.921838
C	-3.591630	-1.548181	0.592956
C	3.799753	-2.053501	-0.225170
C	-2.365059	-0.253143	-1.028149
C	2.655440	-0.294627	0.962977
C	-5.523459	3.372225	-0.609936
C	-7.435373	-0.587802	-0.068090
C	3.862068	2.999443	-0.234896
C	6.085402	0.490607	-3.147452
H	-2.527348	-3.164618	1.492908
H	2.605017	-3.728690	-0.793929
H	-0.383226	-0.910578	-1.464017
H	0.591869	-0.625019	1.388031
H	-4.493773	-1.752918	1.154605
H	4.704723	-2.460428	-0.655959
H	-2.324351	0.572281	-1.727053
H	2.677999	0.666293	1.461119
H	-6.244845	3.986130	-1.141531
H	-4.681805	3.156368	-1.268044
H	-5.170162	3.910839	0.269016
H	-6.803472	-1.129305	-0.771108
H	-8.088559	-1.294265	0.436037
H	-8.041664	0.140393	-0.604806
H	2.917821	3.366532	-0.627229
H	3.746968	2.780355	0.826466
H	4.629564	3.761380	-0.365686
H	6.122817	-0.356401	-3.826558
H	5.437245	1.259656	-3.566604
H	7.090641	0.891313	-3.016881

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	1.768202
S1	C12	1.768078
S2	P4	1.911576
S3	P5	1.913098
P4	O6	1.626190
P4	O8	1.591317
P4	O9	1.587451
P5	O11	1.591802
P5	O10	1.596768
P5	O7	1.614130
O6	C14	1.376211
O7	C15	1.387232
O8	C24	1.433664
O9	C25	1.438606
O10	C26	1.433503
O11	C27	1.433852
C12	C16	1.389814
C12	C18	1.392645
C13	C19	1.392310
C13	C17	1.391333
C14	C22	1.387711
C14	C20	1.385157
C15	C23	1.385878
C15	C21	1.383265
C16	C20	1.387302
C16	H28	1.082289
C17	C21	1.386537
C17	H29	1.082371
C18	C22	1.383830
C18	H30	1.082123
C19	C23	1.384920
C19	H31	1.081942
C20	H32	1.082233
C21	H33	1.081730
C22	H34	1.082335
C23	H35	1.082599
C24	H37	1.089992
C24	H36	1.086218
C24	H38	1.089716
C25	H39	1.089385
C25	H40	1.086226
C25	H41	1.089000
C26	H42	1.086408
C26	H44	1.089360
C26	H43	1.089833
C27	H47	1.090009
C27	H46	1.089602
C27	H45	1.086281

Solvation input


CPCM Dielectric	-0.04051425Eh
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	-2950.72171689	Eh
Nuclear Repulsion	3293.95896821	Eh
Electronic Energy	-6244.68068510	Eh
One Electron Energy	-10618.62717315	Eh
Two Electron Energy	4373.94648805	Eh
Potential Energy	-5893.26652848	Eh
Kinetic Energy	2942.54481158	Eh
Virial Ratio	2.00277885
Dispersion correction	-0.023988111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.16735	5.98297	-2.18437
y	6.18860	-5.74535	0.44325
z	-11.85093	8.98598	-2.86495
μ [Debye]			9.22636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72171689	Eh
Final Single Point Energy	-2950.745705
CPCM Dielectric	-0.04051425	Eh
Nuclear Repulsion	3293.95896821	Eh
Dispersion correction	-0.023988111	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License