Temephos_CONF193_water

Title:	Temephos_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392175
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_CONF193_water
S	0.036887	-2.516870	1.434511
S	-5.398921	1.930616	1.768469
S	6.758607	-1.038500	-0.407420
P	-5.961413	0.802367	0.324553
P	5.918978	0.626404	-0.841959
O	-4.797559	0.207930	-0.627567
O	4.339958	0.573050	-1.178017
O	-6.919852	1.439289	-0.773932
O	-6.738677	-0.532842	0.706212
O	5.944132	1.777792	0.255679
O	6.442985	1.394921	-2.132430
C	-1.387722	-1.664296	0.813081
C	1.350259	-1.617917	0.658919
C	-3.675759	-0.410846	-0.105655
C	3.399838	-0.189225	-0.526178
C	-2.535572	-2.406154	0.554312
C	2.297713	-0.975318	1.444063
C	-1.398305	-0.286004	0.616107
C	1.450068	-1.561914	-0.728933
C	-3.688653	-1.778620	0.106615
C	3.334085	-0.263743	0.855475
C	-2.540203	0.341882	0.147580
C	2.471175	-0.843977	-1.323389
C	-6.716634	2.772231	-1.259745
C	-7.708947	-0.550192	1.760578
C	7.142320	2.080240	0.982051
C	6.798329	0.683588	-3.324541
H	-2.536358	-3.480243	0.688397
H	2.225400	-1.007719	2.523046
H	-0.517327	0.308021	0.820532
H	0.725232	-2.071675	-1.349974
H	-4.575784	-2.360400	-0.105802
H	4.046195	0.254167	1.483532
H	-2.543873	1.410464	-0.021179
H	2.546773	-0.786811	-2.401515
H	-7.524177	2.973092	-1.958334
H	-5.762691	2.860413	-1.779324
H	-6.756406	3.495334	-0.445751
H	-8.551722	0.101060	1.530081
H	-8.060059	-1.575122	1.839958
H	-7.261819	-0.247126	2.706674
H	7.932609	2.421047	0.313692
H	6.890334	2.878881	1.673882
H	7.487584	1.212522	1.543215
H	7.125579	1.429736	-4.043075
H	7.612238	-0.015008	-3.134012
H	5.943425	0.144448	-3.732455

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	1.770482
S1	C12	1.772729
S2	P4	1.916830
S3	P5	1.914603
P4	O6	1.616924
P4	O8	1.590894
P4	O9	1.591410
P5	O10	1.590955
P5	O11	1.590760
P5	O7	1.615266
O6	C14	1.383369
O7	C15	1.374694
O8	C24	1.433194
O9	C25	1.432973
O10	C26	1.433438
O11	C27	1.432966
C12	C18	1.392336
C12	C16	1.390998
C13	C17	1.388184
C13	C19	1.392563
C14	C20	1.384208
C14	C22	1.385718
C15	C21	1.385223
C15	C23	1.388042
C16	H28	1.082426
C16	C20	1.387021
C17	C21	1.388107
C17	H29	1.081889
C18	C22	1.384807
C18	H30	1.082025
C19	C23	1.382560
C19	H31	1.082098
C20	H32	1.081938
C21	H33	1.081567
C22	H34	1.081832
C23	H35	1.082284
C24	H38	1.089516
C24	H37	1.089837
C24	H36	1.086507
C25	H39	1.089737
C25	H41	1.089436
C25	H40	1.086307
C26	H42	1.089683
C26	H44	1.089517
C26	H43	1.086257
C27	H47	1.089920
C27	H45	1.086334
C27	H46	1.089397

Solvation input


CPCM Dielectric	-0.03540713Eh
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	-2950.72149522	Eh
Nuclear Repulsion	3241.03186480	Eh
Electronic Energy	-6191.75336001	Eh
One Electron Energy	-10513.91921152	Eh
Two Electron Energy	4322.16585151	Eh
Potential Energy	-5893.29726321	Eh
Kinetic Energy	2942.57576800	Eh
Virial Ratio	2.00276823
Dispersion correction	-0.022957373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38919	1.14806	-0.24114
y	6.37575	-5.28195	1.09380
z	-3.93155	2.76226	-1.16929
μ [Debye]			4.11566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72149522	Eh
Final Single Point Energy	-2950.74445259
CPCM Dielectric	-0.03540713	Eh
Nuclear Repulsion	3241.0318648	Eh
Dispersion correction	-0.022957373	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License