Temephos_CONF153_water

Title:	Temephos_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392199
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_CONF153_water
S	0.062070	-3.344329	0.449793
S	-4.918922	0.843605	2.643194
S	3.902612	2.311958	-0.394842
P	-5.462039	0.801040	0.805301
P	5.250673	1.108807	-1.026883
O	-4.281388	0.607493	-0.283658
O	5.105575	-0.435322	-0.565817
O	-6.182952	2.092496	0.219996
O	-6.467359	-0.350485	0.364394
O	5.391731	0.915530	-2.599656
O	6.755688	1.404194	-0.603754
C	-1.198589	-2.123381	0.214829
C	1.537174	-2.417743	0.137032
C	-3.267955	-0.314534	-0.091973
C	3.898535	-1.063607	-0.352207
C	-2.385742	-2.515325	-0.394171
C	1.738951	-1.782931	-1.085294
C	-1.055899	-0.815274	0.670730
C	2.531484	-2.377312	1.106505
C	-3.430781	-1.614195	-0.538038
C	2.914139	-1.095483	-1.331044
C	-2.087726	0.093582	0.509834
C	3.717336	-1.699881	0.862596
C	-5.692350	3.408792	0.503156
C	-7.522221	-0.792151	1.229284
C	5.402333	2.046962	-3.479797
C	7.080114	1.839751	0.722893
H	-2.502640	-3.524558	-0.767309
H	0.978137	-1.819363	-1.854028
H	-0.141692	-0.496393	1.154186
H	2.382307	-2.859940	2.063292
H	-4.349661	-1.921291	-1.019761
H	3.062016	-0.615995	-2.289700
H	-1.974943	1.112612	0.855173
H	4.491152	-1.662316	1.618276
H	-4.698056	3.556484	0.082066
H	-5.664965	3.593070	1.576701
H	-6.385041	4.104072	0.037405
H	-7.993650	-1.636037	0.733838
H	-7.128993	-1.113180	2.193043
H	-8.259921	-0.004675	1.379531
H	6.271643	2.678012	-3.296581
H	5.452598	1.652206	-4.490561
H	4.493310	2.637124	-3.367704
H	8.157516	1.977141	0.747940
H	6.590465	2.785259	0.953603
H	6.796717	1.092080	1.463624

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	1.769834
S1	C12	1.770645
S2	P4	1.916935
S3	P5	1.914240
P4	O6	1.617785
P4	O8	1.590646
P4	O9	1.590936
P5	O10	1.590870
P5	O11	1.591025
P5	O7	1.618014
O6	C14	1.383446
O7	C15	1.377431
O8	C24	1.433006
O9	C25	1.433819
O10	C26	1.433492
O11	C27	1.433511
C12	C16	1.390623
C12	C18	1.392606
C13	C19	1.389304
C13	C17	1.392042
C14	C22	1.386243
C14	C20	1.383693
C15	C23	1.383266
C15	C21	1.388587
C16	H28	1.082335
C16	C20	1.387386
C17	C21	1.383490
C17	H29	1.082182
C18	H30	1.082215
C18	C22	1.384404
C19	C23	1.387317
C19	H31	1.081954
C20	H32	1.081991
C21	H33	1.082034
C22	H34	1.081851
C23	H35	1.082245
C24	H36	1.089840
C24	H38	1.086351
C24	H37	1.089590
C25	H40	1.089275
C25	H39	1.086212
C25	H41	1.089447
C26	H42	1.089721
C26	H43	1.086279
C26	H44	1.089577
C27	H47	1.089958
C27	H45	1.086415
C27	H46	1.089481

Solvation input


CPCM Dielectric	-0.03547530Eh
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	-2950.72181090	Eh
Nuclear Repulsion	3288.82846376	Eh
Electronic Energy	-6239.55027466	Eh
One Electron Energy	-10609.80864399	Eh
Two Electron Energy	4370.25836933	Eh
Potential Energy	-5893.30006087	Eh
Kinetic Energy	2942.57824997	Eh
Virial Ratio	2.00276749
Dispersion correction	-0.023194001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05147	0.43989	0.49135
y	7.46461	-6.61411	0.85050
z	-2.24273	1.41438	-0.82834
μ [Debye]			3.26593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7218109	Eh
Final Single Point Energy	-2950.7450049
CPCM Dielectric	-0.0354753	Eh
Nuclear Repulsion	3288.82846376	Eh
Dispersion correction	-0.023194001	Eh

Report data

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