Temephos_CONF663_water

Title:	Temephos_CONF663_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391975
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_CONF663_water
S	-0.043573	-2.993571	-0.010150
S	-6.606485	-0.865308	-0.157246
S	7.448096	1.282263	-1.017734
P	-5.814619	0.868532	0.035327
P	5.781883	0.959216	-0.133959
O	-4.393849	0.930553	0.803259
O	4.651419	0.424225	-1.157619
O	-6.632045	1.956363	0.861437
O	-5.457754	1.666488	-1.295741
O	5.791835	-0.072435	1.080214
O	5.028249	2.207403	0.507124
C	-1.333738	-1.799745	0.209307
C	1.346669	-1.944060	-0.327330
C	-3.398304	-0.001510	0.578024
C	3.558400	-0.352303	-0.822587
C	-1.434028	-0.675746	-0.606226
C	1.691699	-0.927385	0.557720
C	-2.282146	-2.020263	1.202071
C	2.119524	-2.158354	-1.460826
C	-2.461690	0.231814	-0.416828
C	2.782731	-0.114628	0.305432
C	-3.327668	-1.126070	1.380515
C	3.237826	-1.373573	-1.701105
C	-7.274298	1.613077	2.095995
C	-6.392910	1.734311	-2.380781
C	6.606660	-1.250451	1.071092
C	5.705692	3.104430	1.397106
H	-0.708086	-0.495036	-1.387917
H	1.099840	-0.751302	1.446463
H	-2.206983	-2.884499	1.849165
H	1.854233	-2.934740	-2.166033
H	-2.527918	1.116516	-1.036470
H	3.004570	0.690246	0.991690
H	-4.061240	-1.292212	2.157985
H	3.844177	-1.542300	-2.581285
H	-6.554855	1.243368	2.826778
H	-8.049844	0.864620	1.937233
H	-7.726798	2.525908	2.473133
H	-7.315139	2.227522	-2.074675
H	-5.917203	2.319530	-3.162613
H	-6.619938	0.739168	-2.761918
H	7.659809	-0.993758	0.964705
H	6.450133	-1.739222	2.028771
H	6.312727	-1.927903	0.269947
H	6.598191	3.519151	0.928802
H	5.009052	3.908604	1.616381
H	5.979109	2.602867	2.325005

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	1.770551
S1	C12	1.771414
S2	P4	1.915812
S3	P5	1.913553
P4	O8	1.591860
P4	O6	1.616216
P4	O9	1.592428
P5	O11	1.592772
P5	O7	1.616182
P5	O10	1.593304
O6	C14	1.382238
O7	C15	1.382003
O8	C24	1.433341
O9	C25	1.434025
O10	C26	1.432391
O11	C27	1.433755
C12	C18	1.390570
C12	C16	1.392310
C13	C19	1.388539
C13	C17	1.391398
C14	C22	1.383335
C14	C20	1.386152
C15	C21	1.389453
C15	C23	1.384758
C16	C20	1.384061
C16	H28	1.081984
C17	H29	1.082204
C17	C21	1.383681
C18	C22	1.387278
C18	H30	1.082259
C19	C23	1.387161
C19	H31	1.081883
C20	H32	1.082146
C21	H33	1.080733
C22	H34	1.081754
C23	H35	1.082057
C24	H37	1.089433
C24	H38	1.086393
C24	H36	1.090104
C25	H40	1.086296
C25	H39	1.089708
C25	H41	1.089549
C26	H44	1.089574
C26	H43	1.086530
C26	H42	1.089189
C27	H45	1.089888
C27	H47	1.089642
C27	H46	1.086317

Solvation input


CPCM Dielectric	-0.03598658Eh
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	-2950.71988723	Eh
Nuclear Repulsion	3259.30061281	Eh
Electronic Energy	-6210.02050004	Eh
One Electron Energy	-10549.85932666	Eh
Two Electron Energy	4339.83882662	Eh
Potential Energy	-5893.28402717	Eh
Kinetic Energy	2942.56413993	Eh
Virial Ratio	2.00277165
Dispersion correction	-0.023438210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43402	2.79191	-0.64211
y	4.92516	-4.16518	0.75998
z	6.68098	-5.07626	1.60472
μ [Debye]			4.79921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71988723	Eh
Final Single Point Energy	-2950.74332544
CPCM Dielectric	-0.03598658	Eh
Nuclear Repulsion	3259.30061281	Eh
Dispersion correction	-0.023438210	Eh

Report data

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