Temephos_CONF31_water

Title:	Temephos_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392122
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_CONF31_water
S	-0.040684	-3.914657	-0.303046
S	-3.071665	1.740275	2.039700
S	3.024859	1.988316	-1.598771
P	-4.583429	1.224329	0.982872
P	4.606623	1.257526	-0.803280
O	-4.671550	-0.342929	0.589766
O	4.665237	-0.355040	-0.687059
O	-4.745878	1.891193	-0.453721
O	-6.029760	1.453556	1.607088
O	5.996930	1.557173	-1.518608
O	4.932963	1.660435	0.701499
C	-1.383532	-2.791679	-0.028851
C	1.334206	-2.801878	-0.412859
C	-3.556769	-1.129399	0.379987
C	3.539130	-1.144915	-0.584815
C	-1.570953	-1.674216	-0.837990
C	1.616241	-1.905603	0.615187
C	-2.296322	-3.071165	0.981152
C	2.170870	-2.867719	-1.520318
C	-2.651763	-0.835112	-0.630165
C	2.713286	-1.066356	0.527818
C	-3.388753	-2.240754	1.186233
C	3.280250	-2.038779	-1.607613
C	-4.589274	3.306267	-0.626789
C	-6.287684	1.166632	2.987370
C	6.128560	1.452904	-2.941846
C	4.884884	3.031259	1.119983
H	-0.873406	-1.450470	-1.634602
H	0.978562	-1.854902	1.488111
H	-2.153760	-3.929830	1.623988
H	1.954871	-3.554723	-2.327700
H	-2.794671	0.025472	-1.270534
H	2.932815	-0.375164	1.331464
H	-4.097202	-2.453854	1.976005
H	3.931316	-2.083769	-2.470905
H	-5.353991	3.855780	-0.078491
H	-4.700711	3.501786	-1.689663
H	-3.601468	3.632693	-0.302290
H	-7.330974	1.412929	3.164287
H	-6.125686	0.111418	3.207923
H	-5.658165	1.775384	3.635759
H	5.924373	0.437785	-3.282987
H	5.459455	2.148848	-3.446911
H	7.158086	1.708241	-3.177306
H	5.059575	3.034287	2.192191
H	5.660408	3.617431	0.627657
H	3.908801	3.469568	0.913132

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	1.772190
S1	C12	1.771864
S2	P4	1.915337
S3	P5	1.915421
P4	O9	1.591874
P4	O8	1.592136
P4	O6	1.618207
P5	O11	1.591601
P5	O10	1.591991
P5	O7	1.617811
O6	C14	1.380318
O7	C15	1.379302
O8	C24	1.434194
O9	C25	1.433188
O10	C26	1.433110
O11	C27	1.434085
C12	C16	1.392320
C12	C18	1.389750
C13	C17	1.392742
C13	C19	1.389535
C14	C22	1.383247
C14	C20	1.387821
C15	C21	1.387855
C15	C23	1.382797
C16	H28	1.082231
C16	C20	1.383993
C17	C21	1.384007
C17	H29	1.082221
C18	C22	1.387460
C18	H30	1.082066
C19	C23	1.387619
C19	H31	1.081895
C20	H32	1.082174
C21	H33	1.082491
C22	H34	1.082151
C23	H35	1.082213
C24	H37	1.086438
C24	H38	1.089777
C24	H36	1.089673
C25	H40	1.090121
C25	H39	1.086469
C25	H41	1.089624
C26	H42	1.090200
C26	H44	1.086537
C26	H43	1.089555
C27	H47	1.089789
C27	H46	1.089688
C27	H45	1.086350

Solvation input


CPCM Dielectric	-0.03665808Eh
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	-2950.72189817	Eh
Nuclear Repulsion	3353.22450772	Eh
Electronic Energy	-6303.94640589	Eh
One Electron Energy	-10738.89398202	Eh
Two Electron Energy	4434.94757614	Eh
Potential Energy	-5893.28327740	Eh
Kinetic Energy	2942.56137923	Eh
Virial Ratio	2.00277327
Dispersion correction	-0.023585737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24980	-0.16034	0.08946
y	10.01144	-8.94492	1.06652
z	0.37769	-0.41251	-0.03482
μ [Debye]			2.72183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72189817	Eh
Final Single Point Energy	-2950.74548391
CPCM Dielectric	-0.03665808	Eh
Nuclear Repulsion	3353.22450772	Eh
Dispersion correction	-0.023585737	Eh

Report data

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