Temephos_CONF341_water

Title:	Temephos_CONF341_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392120
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_CONF341_water
S	0.078777	-2.749918	0.685532
S	-5.222378	1.567758	1.965972
S	6.680455	-0.779859	0.574656
P	-5.949005	0.791961	0.372114
P	6.089578	0.539344	-0.674866
O	-4.883492	0.175309	-0.676002
O	4.517199	0.940043	-0.567496
O	-6.788366	1.742328	-0.590415
O	-6.935264	-0.447642	0.536098
O	6.736312	1.991608	-0.612244
O	6.336114	0.119118	-2.185123
C	-1.367823	-1.809637	0.290304
C	1.389423	-1.629153	0.292557
C	-3.731711	-0.489455	-0.308228
C	3.509219	0.049050	-0.289669
C	-1.387431	-0.817852	-0.685266
C	1.558165	-0.445338	1.006152
C	-2.544113	-2.135869	0.957813
C	2.291790	-1.965478	-0.708039
C	-2.564428	-0.145448	-0.970461
C	2.614068	0.398374	0.711782
C	-3.730641	-1.488341	0.652913
C	3.360704	-1.130797	-1.000708
C	-6.359655	3.083897	-0.856997
C	-7.969060	-0.436690	1.528591
C	6.826932	2.703341	0.629055
C	5.900158	0.912535	-3.300643
H	-0.487432	-0.554373	-1.224770
H	0.865126	-0.178639	1.793246
H	-2.546599	-2.899219	1.725631
H	2.162968	-2.878829	-1.273276
H	-2.576206	0.634546	-1.720833
H	2.749443	1.320556	1.261863
H	-4.636007	-1.777735	1.169276
H	4.046906	-1.397976	-1.793797
H	-5.378075	3.098406	-1.330705
H	-6.331143	3.672975	0.059010
H	-7.090519	3.512404	-1.537113
H	-7.550262	-0.320667	2.527774
H	-8.688142	0.360158	1.339634
H	-8.473750	-1.396238	1.459924
H	7.367982	2.120110	1.373902
H	7.374259	3.618852	0.423298
H	5.837327	2.953962	1.010675
H	6.485140	1.827748	-3.377822
H	6.063346	0.308142	-4.188393
H	4.841148	1.157328	-3.228734

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	1.768710
S1	C12	1.770024
S2	P4	1.915785
S3	P5	1.910690
P4	O6	1.616826
P4	O8	1.591913
P4	O9	1.592549
P5	O7	1.626181
P5	O10	1.590992
P5	O11	1.586898
O6	C14	1.379771
O7	C15	1.373710
O8	C24	1.433411
O9	C25	1.433142
O10	C26	1.433736
O11	C27	1.436646
C12	C16	1.391315
C12	C18	1.391278
C13	C19	1.388731
C13	C17	1.392519
C14	C22	1.386206
C14	C20	1.385440
C15	C21	1.387886
C15	C23	1.385522
C16	H28	1.081889
C16	C20	1.385202
C17	C21	1.383270
C17	H29	1.082104
C18	C22	1.385679
C18	H30	1.082707
C19	C23	1.387417
C19	H31	1.081803
C20	H32	1.082399
C21	H33	1.082282
C22	H34	1.081696
C23	H35	1.082242
C24	H36	1.090004
C24	H38	1.086434
C24	H37	1.089447
C25	H39	1.089596
C25	H41	1.086351
C25	H40	1.089840
C26	H43	1.086307
C26	H42	1.089812
C26	H44	1.089845
C27	H47	1.089310
C27	H45	1.088933
C27	H46	1.086288

Solvation input


CPCM Dielectric	-0.03933494Eh
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	-2950.72186695	Eh
Nuclear Repulsion	3247.25665460	Eh
Electronic Energy	-6197.97852155	Eh
One Electron Energy	-10525.86425501	Eh
Two Electron Energy	4327.88573346	Eh
Potential Energy	-5893.28170190	Eh
Kinetic Energy	2942.55983495	Eh
Virial Ratio	2.00277379
Dispersion correction	-0.023504081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.95769	4.66231	-1.29538
y	11.31066	-8.98607	2.32459
z	-5.01178	3.44695	-1.56484
μ [Debye]			7.84688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72186695	Eh
Final Single Point Energy	-2950.74537103
CPCM Dielectric	-0.03933494	Eh
Nuclear Repulsion	3247.2566546	Eh
Dispersion correction	-0.023504081	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License