Temephos_CONF136_water

Title:	Temephos_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392213
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_CONF136_water
S	-0.027027	-3.040965	0.596956
S	-4.311026	2.210531	1.059123
S	6.526073	-0.558220	0.370623
P	-5.666825	0.964654	0.532058
P	5.720511	0.764541	-0.755697
O	-5.173045	-0.280607	-0.374523
O	4.130406	0.996650	-0.570359
O	-6.868232	1.513859	-0.355449
O	-6.446852	0.198162	1.689587
O	6.240552	2.261654	-0.608306
O	5.792052	0.550573	-2.332185
C	-1.535125	-2.160875	0.301069
C	1.202048	-1.820268	0.232590
C	-3.961973	-0.904627	-0.132606
C	3.199335	0.018102	-0.310935
C	-1.664392	-1.224226	-0.720845
C	1.244160	-0.611013	0.922313
C	-2.636600	-2.472638	1.091880
C	2.169420	-2.100149	-0.723622
C	-2.873769	-0.582042	-0.926979
C	2.237445	0.310951	0.646931
C	-3.856525	-1.850879	0.871829
C	3.177610	-1.185846	-0.996126
C	-6.615418	2.365688	-1.480707
C	-6.858874	0.886376	2.877956
C	6.513064	2.818326	0.683860
C	7.030399	0.209196	-2.969805
H	-0.822552	-0.980572	-1.355445
H	0.501278	-0.383510	1.675544
H	-2.550121	-3.194316	1.894048
H	2.138196	-3.031028	-1.273877
H	-2.972818	0.154288	-1.713842
H	2.271741	1.253594	1.177432
H	-4.710774	-2.101847	1.486784
H	3.907932	-1.413854	-1.760955
H	-6.114095	3.282293	-1.171194
H	-7.583815	2.611754	-1.907159
H	-6.012301	1.856643	-2.232345
H	-7.344063	0.147886	3.509747
H	-6.001229	1.303538	3.404255
H	-7.567298	1.681452	2.646943
H	5.629265	2.794354	1.321149
H	7.328279	2.285938	1.172350
H	6.805185	3.851508	0.519417
H	7.768326	1.001026	-2.844636
H	7.427938	-0.726079	-2.576502
H	6.810772	0.089523	-4.026963

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	1.770166
S1	C12	1.771007
S2	P4	1.915254
S3	P5	1.915000
P4	O9	1.592428
P4	O8	1.591438
P4	O6	1.617524
P5	O11	1.592550
P5	O7	1.617609
P5	O10	1.591702
O6	C14	1.383698
O7	C15	1.375409
O8	C24	1.433783
O9	C25	1.433744
O10	C26	1.433122
O11	C27	1.434085
C12	C18	1.391339
C12	C16	1.392239
C13	C19	1.388698
C13	C17	1.392763
C14	C20	1.385380
C14	C22	1.383980
C15	C23	1.385442
C15	C21	1.388704
C16	C20	1.384733
C16	H28	1.082025
C17	H29	1.082122
C17	C21	1.382920
C18	C22	1.386803
C18	H30	1.082484
C19	C23	1.388040
C19	H31	1.081800
C20	H32	1.082195
C21	H33	1.082212
C22	H34	1.082079
C23	H35	1.081814
C24	H36	1.089627
C24	H38	1.089879
C24	H37	1.086371
C25	H41	1.089668
C25	H40	1.089298
C25	H39	1.086248
C26	H44	1.086205
C26	H42	1.089868
C26	H43	1.089328
C27	H45	1.089586
C27	H47	1.086343
C27	H46	1.089708

Solvation input


CPCM Dielectric	-0.03576319Eh
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	-2950.72188140	Eh
Nuclear Repulsion	3264.05896672	Eh
Electronic Energy	-6214.78084812	Eh
One Electron Energy	-10560.07473266	Eh
Two Electron Energy	4345.29388454	Eh
Potential Energy	-5893.28142993	Eh
Kinetic Energy	2942.55954854	Eh
Virial Ratio	2.00277389
Dispersion correction	-0.023168836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97650	0.59365	-0.38285
y	8.27226	-6.95827	1.31398
z	-2.09975	1.35030	-0.74946
μ [Debye]			3.96619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7218814	Eh
Final Single Point Energy	-2950.74505023
CPCM Dielectric	-0.03576319	Eh
Nuclear Repulsion	3264.05896672	Eh
Dispersion correction	-0.023168836	Eh

Report data

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