Temephos_CONF108_water

Title:	Temephos_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392236
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_CONF108_water
S	0.010251	-3.355815	-0.279583
S	-5.239709	1.102985	-1.622176
S	4.073774	2.032592	0.834522
P	-5.513281	0.953257	0.267494
P	5.422828	0.964807	-0.008666
O	-4.242231	0.500730	1.157269
O	4.899414	-0.132052	-1.076649
O	-6.597664	-0.094504	0.778865
O	-5.943009	2.276228	1.042296
O	6.515115	1.723770	-0.881998
O	6.335449	0.057015	0.928976
C	-1.231770	-2.159933	0.120561
C	1.450998	-2.354076	-0.499513
C	-3.276290	-0.403515	0.774978
C	3.751319	-0.868884	-0.858892
C	-0.955091	-0.999263	0.837673
C	1.456528	-1.280376	-1.387091
C	-2.542952	-2.437015	-0.250294
C	2.608753	-2.684160	0.193616
C	-1.971950	-0.112528	1.144941
C	2.601258	-0.521533	-1.551668
C	-3.571759	-1.570449	0.088662
C	3.769997	-1.947725	0.006814
C	-7.873796	-0.202628	0.132906
C	-5.338086	3.538392	0.730810
C	6.134060	2.744934	-1.812989
C	6.861511	0.574377	2.159007
H	0.054365	-0.769160	1.151518
H	0.563047	-1.022250	-1.940429
H	-2.777778	-3.333297	-0.810353
H	2.612389	-3.512550	0.889710
H	-1.752610	0.797931	1.687537
H	2.607344	0.321559	-2.230012
H	-4.585595	-1.823265	-0.191076
H	4.673028	-2.215362	0.539191
H	-7.758504	-0.473368	-0.916217
H	-8.434592	0.728456	0.209813
H	-8.415058	-0.990048	0.649546
H	-5.809092	4.274463	1.376020
H	-4.266528	3.521148	0.928831
H	-5.511289	3.807861	-0.310649
H	5.499282	2.340579	-2.601413
H	5.614162	3.559386	-1.309413
H	7.053066	3.122097	-2.252725
H	6.058416	0.873237	2.831764
H	7.430885	-0.231164	2.613755
H	7.521293	1.422550	1.978634

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	C12	1.769990
S1	C13	1.768503
S2	P4	1.915232
S3	P5	1.916006
P4	O8	1.592228
P4	O9	1.592243
P4	O6	1.616183
P5	O11	1.592525
P5	O10	1.591171
P5	O7	1.617915
O6	C14	1.377261
O7	C15	1.381471
O8	C24	1.434387
O9	C25	1.433881
O10	C26	1.433431
O11	C27	1.434357
C12	C16	1.392105
C12	C18	1.390506
C13	C19	1.389165
C13	C17	1.393075
C14	C20	1.386668
C14	C22	1.385665
C15	C21	1.386806
C15	C23	1.383363
C16	H28	1.081872
C16	C20	1.383732
C17	C21	1.383234
C17	H29	1.082183
C18	C22	1.387181
C18	H30	1.082650
C19	C23	1.387703
C19	H31	1.082031
C20	H32	1.082338
C21	H33	1.082124
C22	H34	1.081681
C23	H35	1.081906
C24	H38	1.086237
C24	H36	1.089611
C24	H37	1.089644
C25	H41	1.089610
C25	H40	1.089838
C25	H39	1.086252
C26	H43	1.089594
C26	H44	1.086366
C26	H42	1.089981
C27	H45	1.089441
C27	H47	1.089607
C27	H46	1.086222

Solvation input


CPCM Dielectric	-0.03519016Eh
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	-2950.72149169	Eh
Nuclear Repulsion	3286.69395301	Eh
Electronic Energy	-6237.41544470	Eh
One Electron Energy	-10605.35360860	Eh
Two Electron Energy	4367.93816390	Eh
Potential Energy	-5893.28604159	Eh
Kinetic Energy	2942.56454990	Eh
Virial Ratio	2.00277205
Dispersion correction	-0.023217488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53644	-0.07835	0.45810
y	7.97440	-7.03401	0.94039
z	1.78978	-1.43245	0.35732
μ [Debye]			2.80965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72149169	Eh
Final Single Point Energy	-2950.74470918
CPCM Dielectric	-0.03519016	Eh
Nuclear Repulsion	3286.69395301	Eh
Dispersion correction	-0.023217488	Eh

Report data

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