Temephos_CONF297_water

Title:	Temephos_CONF297_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392131
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_CONF297_water
S	0.121177	-3.671016	0.063838
S	-4.519983	0.729071	2.930938
S	3.206474	2.224353	-1.455165
P	-4.869957	1.025627	1.070682
P	4.823030	1.243323	-1.149321
O	-4.707994	-0.253483	0.094267
O	4.724564	0.042613	-0.068760
O	-3.956137	2.088417	0.318241
O	-6.332843	1.506440	0.669349
O	5.462928	0.474257	-2.387546
O	6.077124	2.044522	-0.586357
C	-1.287375	-2.599027	0.083950
C	1.466123	-2.521332	0.018937
C	-3.560028	-1.025712	0.106208
C	3.636744	-0.811919	-0.051049
C	-2.351968	-2.921495	0.917962
C	2.531179	-2.780385	-0.835593
C	-1.377112	-1.490281	-0.753978
C	1.506395	-1.409232	0.856967
C	-3.497399	-2.138287	0.925542
C	3.626582	-1.928769	-0.867353
C	-2.506702	-0.690867	-0.731649
C	2.583356	-0.541933	0.809213
C	-3.597664	3.331835	0.935813
C	-7.497334	0.929046	1.273699
C	5.575407	1.107857	-3.668787
C	5.927044	3.014992	0.457415
H	-2.291595	-3.777887	1.576930
H	2.509644	-3.639754	-1.493039
H	-0.564837	-1.236921	-1.422464
H	0.692564	-1.204621	1.540141
H	-4.327575	-2.391621	1.570927
H	4.456555	-2.136713	-1.529539
H	-2.573763	0.171978	-1.381014
H	2.610878	0.330367	1.448522
H	-2.912342	3.828694	0.254776
H	-3.100556	3.165363	1.890920
H	-4.474832	3.960756	1.085421
H	-7.623120	-0.107804	0.962574
H	-7.441059	0.978780	2.360940
H	-8.347480	1.512464	0.931184
H	5.952205	0.354652	-4.354977
H	4.605286	1.460656	-4.017820
H	6.275066	1.942448	-3.630688
H	6.900677	3.477338	0.594168
H	5.201251	3.779109	0.179959
H	5.619409	2.541205	1.389649

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	1.769935
S1	C12	1.770193
S2	P4	1.915980
S3	P5	1.915519
P4	O8	1.590835
P4	O9	1.591315
P4	O6	1.617325
P5	O11	1.591100
P5	O10	1.591896
P5	O7	1.618336
O6	C14	1.383585
O7	C15	1.383434
O8	C24	1.433871
O9	C25	1.433409
O10	C26	1.433764
O11	C27	1.433107
C12	C18	1.392657
C12	C16	1.390295
C13	C19	1.393084
C13	C17	1.389847
C14	C20	1.383132
C14	C22	1.386947
C15	C23	1.386567
C15	C21	1.383405
C16	C20	1.387618
C16	H28	1.082262
C17	C21	1.387864
C17	H29	1.082226
C18	H30	1.082061
C18	C22	1.384029
C19	C23	1.383594
C19	H31	1.082087
C20	H32	1.081616
C21	H33	1.081936
C22	H34	1.081977
C23	H35	1.081841
C24	H36	1.086438
C24	H38	1.089655
C24	H37	1.089522
C25	H40	1.089832
C25	H41	1.086481
C25	H39	1.089807
C26	H42	1.086348
C26	H44	1.089732
C26	H43	1.089691
C27	H45	1.086474
C27	H46	1.089785
C27	H47	1.090034

Solvation input


CPCM Dielectric	-0.03381138Eh
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	-2950.72182798	Eh
Nuclear Repulsion	3333.99549426	Eh
Electronic Energy	-6284.71732223	Eh
One Electron Energy	-10700.08561991	Eh
Two Electron Energy	4415.36829768	Eh
Potential Energy	-5893.29335201	Eh
Kinetic Energy	2942.57152403	Eh
Virial Ratio	2.00276979
Dispersion correction	-0.023368182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33808	-0.89509	0.44299
y	10.10377	-8.87652	1.22725
z	-2.18303	1.60771	-0.57532
μ [Debye]			3.62452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72182798	Eh
Final Single Point Energy	-2950.74519616
CPCM Dielectric	-0.03381138	Eh
Nuclear Repulsion	3333.99549426	Eh
Dispersion correction	-0.023368182	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License