Temephos_CONF524_water

Title:	Temephos_CONF524_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392045
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_CONF524_water
S	0.001797	-3.215995	-0.184975
S	-5.237442	0.545758	3.095542
S	4.710202	1.245320	-2.801960
P	-5.504727	0.792695	1.212372
P	5.512719	1.038743	-1.074936
O	-5.217448	-0.493130	0.270976
O	4.532450	0.570468	0.120261
O	-4.686148	1.990623	0.545484
O	-6.982900	1.035076	0.681171
O	6.684661	-0.029024	-0.921836
O	6.175730	2.326001	-0.413764
C	-1.491807	-2.289117	0.001065
C	1.289443	-2.005426	-0.138961
C	-3.958748	-1.062963	0.211923
C	3.468610	-0.294674	-0.018773
C	-2.388793	-2.688804	0.984638
C	2.494399	-2.354172	-0.743233
C	-1.837008	-1.262751	-0.875484
C	1.185823	-0.788474	0.526945
C	-3.631988	-2.081626	1.088566
C	3.590417	-1.509595	-0.673814
C	-3.064756	-0.634016	-0.759589
C	2.269162	0.074774	0.568536
C	-3.463764	2.500863	1.093630
C	-7.802696	2.038774	1.295833
C	7.735383	-0.095583	-1.895684
C	5.543899	3.609717	-0.510939
H	-2.124682	-3.479089	1.674698
H	2.591916	-3.293752	-1.272433
H	-1.151397	-0.950883	-1.652305
H	0.264497	-0.498410	1.014315
H	-4.338106	-2.405821	1.840882
H	4.524617	-1.815575	-1.125628
H	-3.337321	0.160533	-1.441827
H	2.184716	1.026688	1.076615
H	-2.645957	1.797033	0.951251
H	-3.570571	2.721629	2.153372
H	-3.245170	3.418812	0.557108
H	-8.726717	2.072823	0.726020
H	-8.026132	1.778586	2.330122
H	-7.325445	3.018089	1.261373
H	8.284695	0.844217	-1.949367
H	8.408475	-0.883881	-1.570895
H	7.338790	-0.342243	-2.880130
H	4.540267	3.591974	-0.086631
H	6.158562	4.300074	0.059531
H	5.495336	3.941042	-1.547184

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	1.767944
S1	C12	1.767644
S2	P4	1.918006
S3	P5	1.915547
P4	O8	1.596823
P4	O9	1.589314
P4	O6	1.619290
P5	O10	1.592801
P5	O11	1.591780
P5	O7	1.615148
O6	C14	1.382940
O7	C15	1.378244
O8	C24	1.433538
O9	C25	1.434324
O10	C26	1.434164
O11	C27	1.434078
C12	C18	1.393172
C12	C16	1.389874
C13	C17	1.392368
C13	C19	1.391093
C14	C20	1.383094
C14	C22	1.388183
C15	C21	1.385622
C15	C23	1.385676
C16	C20	1.387444
C16	H28	1.081891
C17	C21	1.385419
C17	H29	1.082762
C18	H30	1.082024
C18	C22	1.384234
C19	H31	1.081900
C19	C23	1.385839
C20	H32	1.081519
C21	H33	1.081892
C22	H34	1.082150
C23	H35	1.082320
C24	H37	1.087749
C24	H38	1.085481
C24	H36	1.088327
C25	H41	1.089960
C25	H40	1.089667
C25	H39	1.086122
C26	H44	1.089615
C26	H43	1.086257
C26	H42	1.089885
C27	H47	1.089008
C27	H46	1.086204
C27	H45	1.089784

Solvation input


CPCM Dielectric	-0.03657149Eh
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	-2950.71999607	Eh
Nuclear Repulsion	3278.62114967	Eh
Electronic Energy	-6229.34114574	Eh
One Electron Energy	-10588.32731804	Eh
Two Electron Energy	4358.98617231	Eh
Potential Energy	-5893.27527290	Eh
Kinetic Energy	2942.55527683	Eh
Virial Ratio	2.00277470
Dispersion correction	-0.023620719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13035	-4.21932	0.91102
y	12.32810	-10.31233	2.01577
z	-0.52828	0.40352	-0.12476
μ [Debye]			5.63159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71999607	Eh
Final Single Point Energy	-2950.74361679
CPCM Dielectric	-0.03657149	Eh
Nuclear Repulsion	3278.62114967	Eh
Dispersion correction	-0.023620719	Eh

Report data

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