Temephos_CONF616_water

Title:	Temephos_CONF616_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391998
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_CONF616_water
S	0.191519	-2.624674	0.467387
S	-5.457502	1.666708	1.912342
S	5.758784	1.775365	1.292689
P	-6.105781	0.546168	0.501257
P	6.005474	0.966825	-0.424059
O	-5.009914	-0.012143	-0.550250
O	4.690310	0.754554	-1.342734
O	-7.156723	1.182964	-0.510254
O	-6.822598	-0.817256	0.907607
O	6.915174	1.844419	-1.386773
O	6.586601	-0.521778	-0.437263
C	-1.302607	-1.720110	0.193564
C	1.467103	-1.552111	-0.122363
C	-3.788097	-0.560783	-0.232429
C	3.626611	-0.019987	-0.915795
C	-1.549429	-1.004685	-0.975158
C	1.532987	-0.206303	0.228501
C	-2.305861	-1.833213	1.148480
C	2.484329	-2.118352	-0.883205
C	-2.781561	-0.408677	-1.177355
C	2.608556	0.565849	-0.177898
C	-3.555535	-1.269775	0.935379
C	3.576728	-1.356540	-1.270108
C	-7.081851	2.565084	-0.886923
C	-7.777617	-0.850251	1.977745
C	7.276956	1.408931	-2.709126
C	7.709577	-0.880507	0.378627
H	-0.784462	-0.907684	-1.734457
H	0.749555	0.245745	0.822612
H	-2.127166	-2.372833	2.069604
H	2.431548	-3.158387	-1.177596
H	-2.971906	0.150352	-2.084391
H	2.658101	1.614158	0.084185
H	-4.321470	-1.404924	1.686433
H	4.365589	-1.799154	-1.863567
H	-7.246142	3.211464	-0.025902
H	-7.871337	2.728134	-1.615152
H	-6.120659	2.802176	-1.342209
H	-8.144201	-1.871488	2.031065
H	-7.308756	-0.584081	2.924502
H	-8.614157	-0.179370	1.782782
H	6.425783	1.477070	-3.384845
H	8.058994	2.081420	-3.050423
H	7.662851	0.390212	-2.706858
H	7.903470	-1.933469	0.193037
H	8.592729	-0.300941	0.110451
H	7.484862	-0.735526	1.435026

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	1.767855
S1	C12	1.767944
S2	P4	1.914951
S3	P5	1.913587
P4	O6	1.618117
P4	O8	1.591585
P4	O9	1.593070
P5	O7	1.618233
P5	O10	1.588881
P5	O11	1.598068
O6	C14	1.376537
O7	C15	1.383346
O8	C24	1.434483
O9	C25	1.434693
O10	C26	1.438455
O11	C27	1.433680
C12	C18	1.389667
C12	C16	1.392360
C13	C17	1.392352
C13	C19	1.390776
C14	C20	1.388933
C14	C22	1.385832
C15	C21	1.387131
C15	C23	1.383618
C16	H28	1.082182
C16	C20	1.383567
C17	C21	1.385001
C17	H29	1.082165
C18	H30	1.082401
C18	C22	1.387285
C19	C23	1.386862
C19	H31	1.082185
C20	H32	1.082340
C21	H33	1.081709
C22	H34	1.081205
C23	H35	1.081851
C24	H38	1.089673
C24	H37	1.086366
C24	H36	1.089108
C25	H40	1.089507
C25	H39	1.086348
C25	H41	1.089904
C26	H43	1.086420
C26	H44	1.089362
C26	H42	1.088914
C27	H46	1.089850
C27	H45	1.086631
C27	H47	1.089723

Solvation input


CPCM Dielectric	-0.03841594Eh
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	-2950.72048094	Eh
Nuclear Repulsion	3228.89631675	Eh
Electronic Energy	-6179.61679768	Eh
One Electron Energy	-10489.60604353	Eh
Two Electron Energy	4309.98924585	Eh
Potential Energy	-5893.25127866	Eh
Kinetic Energy	2942.53079772	Eh
Virial Ratio	2.00278321
Dispersion correction	-0.023086573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74659	-0.68157	0.06503
y	-1.86774	0.84424	-1.02350
z	-5.97144	3.93544	-2.03600
μ [Debye]			5.79456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72048094	Eh
Final Single Point Energy	-2950.74356751
CPCM Dielectric	-0.03841594	Eh
Nuclear Repulsion	3228.89631675	Eh
Dispersion correction	-0.023086573	Eh

Report data

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