Temephos_CONF209_water

Title:	Temephos_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392167
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_CONF209_water
S	0.185971	-2.528852	0.677791
S	-6.627250	-1.525097	0.149898
S	5.745624	1.881362	1.373645
P	-6.164452	0.333138	0.164892
P	6.070600	1.010226	-0.302789
O	-4.664657	0.703003	-0.315169
O	4.778365	0.683875	-1.216705
O	-6.212310	1.098956	1.560243
O	-7.012705	1.304581	-0.768193
O	6.973354	1.785637	-1.358952
O	6.763117	-0.421752	-0.254575
C	-1.233120	-1.514169	0.382175
C	1.516928	-1.517765	0.095439
C	-3.548037	-0.057817	-0.047288
C	3.708642	-0.052621	-0.739421
C	-2.094368	-1.242162	1.436784
C	2.582585	-2.150970	-0.535808
C	-1.538568	-1.047831	-0.893984
C	1.559917	-0.142589	0.308931
C	-3.259275	-0.517654	1.226800
C	3.688704	-1.421244	-0.943638
C	-2.691879	-0.314654	-1.108761
C	2.653110	0.594443	-0.116360
C	-7.330820	0.946528	2.443858
C	-7.371584	0.923489	-2.102339
C	6.822111	3.191898	-1.588554
C	7.885887	-0.666759	0.603545
H	-1.860260	-1.587337	2.434982
H	2.553992	-3.216740	-0.722175
H	-0.880642	-1.258955	-1.726563
H	0.743563	0.363580	0.807185
H	-3.906908	-0.300898	2.065327
H	4.510264	-1.915085	-1.445325
H	-2.931754	0.049572	-2.099065
H	2.680265	1.665295	0.034649
H	-7.490963	-0.100953	2.695399
H	-8.236787	1.358561	2.001722
H	-7.089475	1.499433	3.346851
H	-6.486525	0.784092	-2.722389
H	-7.963865	0.009362	-2.101810
H	-7.966175	1.737197	-2.506967
H	5.851939	3.413817	-2.031430
H	6.937842	3.755394	-0.663799
H	7.605582	3.478735	-2.283714
H	8.136709	-1.717628	0.492985
H	8.741774	-0.060527	0.309049
H	7.634878	-0.462895	1.643540

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	1.769994
S1	C12	1.769404
S2	P4	1.915057
S3	P5	1.917008
P4	O6	1.617604
P4	O8	1.592411
P4	O9	1.591817
P5	O7	1.616050
P5	O10	1.591134
P5	O11	1.591372
O6	C14	1.377479
O7	C15	1.383667
O8	C24	1.433553
O9	C25	1.433168
O10	C26	1.432886
O11	C27	1.434228
C12	C16	1.388501
C12	C18	1.392606
C13	C19	1.392313
C13	C17	1.391059
C14	C22	1.387695
C14	C20	1.384967
C15	C23	1.386018
C15	C21	1.383919
C16	C20	1.387809
C16	H28	1.081828
C17	C21	1.386479
C17	H29	1.082320
C18	C22	1.383403
C18	H30	1.081956
C19	C23	1.385337
C19	H31	1.082080
C20	H32	1.081452
C21	H33	1.081910
C22	H34	1.082083
C23	H35	1.081788
C24	H38	1.085978
C24	H37	1.089051
C24	H36	1.089098
C25	H40	1.089231
C25	H41	1.085994
C25	H39	1.089598
C26	H43	1.089079
C26	H44	1.085979
C26	H42	1.089321
C27	H46	1.089398
C27	H45	1.086030
C27	H47	1.089108

Solvation input


CPCM Dielectric	-0.03520335Eh
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	-2950.72154972	Eh
Nuclear Repulsion	3228.57368239	Eh
Electronic Energy	-6179.29523211	Eh
One Electron Energy	-10489.07789582	Eh
Two Electron Energy	4309.78266370	Eh
Potential Energy	-5893.29094005	Eh
Kinetic Energy	2942.56939032	Eh
Virial Ratio	2.00277042
Dispersion correction	-0.022828380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60246	-0.54829	0.05417
y	5.89528	-4.74607	1.14921
z	-2.55614	1.63045	-0.92569
μ [Debye]			3.75338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72154972	Eh
Final Single Point Energy	-2950.7443781
CPCM Dielectric	-0.03520335	Eh
Nuclear Repulsion	3228.57368239	Eh
Dispersion correction	-0.022828380	Eh

Report data

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