Temephos_CONF748_water

Title:	Temephos_CONF748_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391940
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_CONF748_water
S	-0.065792	-3.655579	-0.120985
S	-4.773594	1.065572	-2.250910
S	5.252937	0.520846	2.304760
P	-4.840792	1.368062	-0.359957
P	5.034045	0.930005	0.444550
O	-4.598285	0.077514	0.584481
O	4.808969	-0.330953	-0.546706
O	-6.208736	1.905410	0.248908
O	-3.786203	2.394655	0.246201
O	3.864276	1.952760	0.088548
O	6.277829	1.522303	-0.346996
C	-1.377235	-2.482570	0.068723
C	1.361653	-2.616170	-0.239228
C	-3.517290	-0.763654	0.393191
C	3.655985	-1.089183	-0.435410
C	-2.588662	-2.748421	-0.560311
C	1.403620	-1.529537	-1.109920
C	-1.249368	-1.353330	0.873164
C	2.483507	-2.942490	0.513268
C	-3.666860	-1.892042	-0.392635
C	2.546257	-0.753677	-1.198592
C	-2.314924	-0.482863	1.024098
C	3.639560	-2.181976	0.411973
C	-7.464699	1.312288	-0.104618
C	-3.432419	3.597664	-0.449571
C	2.715352	2.196333	0.908160
C	6.979162	2.662692	0.166699
H	-2.697008	-3.618167	-1.195326
H	0.543676	-1.277020	-1.716531
H	-0.318831	-1.141753	1.383387
H	2.460422	-3.783011	1.194310
H	-4.611083	-2.101415	-0.877073
H	2.577520	0.094568	-1.870089
H	-2.214241	0.393443	1.650695
H	4.514568	-2.437909	0.993778
H	-7.590739	1.272716	-1.186538
H	-8.238852	1.942951	0.323663
H	-7.549699	0.307725	0.309213
H	-2.649051	4.072205	0.134552
H	-3.055106	3.376400	-1.447280
H	-4.285247	4.271794	-0.523175
H	2.951288	2.093020	1.966659
H	2.395402	3.216188	0.710404
H	1.914133	1.506948	0.645704
H	7.792166	2.862856	-0.525278
H	6.328341	3.535686	0.216025
H	7.389446	2.457957	1.155279

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	1.769732
S1	C12	1.769695
S2	P4	1.916173
S3	P5	1.917213
P4	O8	1.590827
P4	O9	1.591691
P4	O6	1.617494
P5	O10	1.594091
P5	O11	1.588824
P5	O7	1.619649
O6	C14	1.383006
O7	C15	1.384439
O8	C24	1.433254
O9	C25	1.434048
O10	C26	1.432172
O11	C27	1.433959
C12	C16	1.390653
C12	C18	1.392357
C13	C19	1.389709
C13	C17	1.393068
C14	C22	1.386568
C14	C20	1.383168
C15	C23	1.382940
C15	C21	1.387987
C16	H28	1.082331
C16	C20	1.387087
C17	C21	1.383995
C17	H29	1.082241
C18	C22	1.384162
C18	H30	1.082124
C19	C23	1.387480
C19	H31	1.082047
C20	H32	1.081700
C21	H33	1.082315
C22	H34	1.081976
C23	H35	1.081498
C24	H37	1.086496
C24	H36	1.089955
C24	H38	1.089783
C25	H41	1.089580
C25	H40	1.089379
C25	H39	1.086303
C26	H42	1.089385
C26	H43	1.087005
C26	H44	1.089076
C27	H46	1.090009
C27	H45	1.086220
C27	H47	1.089743

Solvation input


CPCM Dielectric	-0.03511365Eh
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	-2950.71982184	Eh
Nuclear Repulsion	3349.94655962	Eh
Electronic Energy	-6300.66638146	Eh
One Electron Energy	-10730.79345981	Eh
Two Electron Energy	4430.12707835	Eh
Potential Energy	-5893.28750169	Eh
Kinetic Energy	2942.56767985	Eh
Virial Ratio	2.00277042
Dispersion correction	-0.024197277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64199	3.58230	-1.05970
y	13.76565	-11.62648	2.13917
z	1.02099	-0.81674	0.20424
μ [Debye]			6.09009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71982184	Eh
Final Single Point Energy	-2950.74401912
CPCM Dielectric	-0.03511365	Eh
Nuclear Repulsion	3349.94655962	Eh
Dispersion correction	-0.024197277	Eh

Report data

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