Temephos_CONF41_water

Title:	Temephos_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392097
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_CONF41_water
S	0.033390	-2.975702	-0.047659
S	-5.658703	0.895481	-1.811914
S	5.330385	1.437495	1.689381
P	-5.934480	0.755766	0.077316
P	5.938222	0.869402	-0.033752
O	-4.617991	0.533611	0.987360
O	4.809297	0.353549	-1.072108
O	-6.849441	-0.434120	0.607681
O	-6.580744	2.009960	0.814185
O	6.679224	1.947621	-0.938179
O	6.954036	-0.353927	-0.093828
C	-1.316699	-1.860353	0.203964
C	1.423030	-1.912039	-0.300408
C	-3.551625	-0.282664	0.677847
C	3.706686	-0.407059	-0.757663
C	-2.585011	-2.308047	-0.151113
C	1.426220	-0.927994	-1.286378
C	-1.177553	-0.610925	0.801108
C	2.572040	-2.134260	0.447294
C	-3.706756	-1.531873	0.097543
C	2.557842	-0.162234	-1.499616
C	-2.290803	0.183502	1.018879
C	3.724158	-1.396150	0.212688
C	-8.101536	-0.729539	-0.025711
C	-6.292062	3.349481	0.393314
C	6.242722	3.312806	-0.975470
C	8.019592	-0.474937	0.857903
H	-2.713535	-3.273898	-0.622982
H	0.543598	-0.748949	-1.886416
H	-0.203912	-0.242405	1.095745
H	2.582517	-2.891812	1.219901
H	-4.681646	-1.921649	-0.162300
H	2.557992	0.609840	-2.258094
H	-2.179220	1.158653	1.475078
H	4.611099	-1.612632	0.792242
H	-8.775428	0.126092	0.011054
H	-8.541123	-1.553498	0.529340
H	-7.951630	-1.031444	-1.061621
H	-6.800285	4.007740	1.092283
H	-5.222342	3.554872	0.422244
H	-6.669898	3.529470	-0.612135
H	6.875601	3.817396	-1.700157
H	5.203353	3.389821	-1.293541
H	6.362303	3.784453	-0.000953
H	7.628148	-0.557619	1.871138
H	8.555800	-1.385016	0.604427
H	8.702600	0.371889	0.797298

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	1.768152
S1	C12	1.769197
S2	P4	1.914357
S3	P5	1.913474
P4	O6	1.615759
P4	O9	1.591740
P4	O8	1.591939
P5	O11	1.591233
P5	O10	1.590481
P5	O7	1.618258
O6	C14	1.378129
O7	C15	1.375918
O8	C24	1.433946
O9	C25	1.433453
O10	C26	1.433755
O11	C27	1.433822
C12	C18	1.391766
C12	C16	1.391088
C13	C19	1.388764
C13	C17	1.393015
C14	C20	1.386125
C14	C22	1.386826
C15	C23	1.385708
C15	C21	1.389344
C16	C20	1.386574
C16	H28	1.082611
C17	H29	1.082185
C17	C21	1.382905
C18	H30	1.081940
C18	C22	1.384870
C19	H31	1.082089
C19	C23	1.388244
C20	H32	1.081598
C21	H33	1.082306
C22	H34	1.082353
C23	H35	1.081393
C24	H38	1.089370
C24	H37	1.086382
C24	H36	1.089764
C25	H40	1.089644
C25	H41	1.089075
C25	H39	1.086349
C26	H44	1.089235
C26	H42	1.086424
C26	H43	1.089674
C27	H45	1.089362
C27	H46	1.086284
C27	H47	1.089627

Solvation input


CPCM Dielectric	-0.03560846Eh
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	-2950.72050834	Eh
Nuclear Repulsion	3236.98425574	Eh
Electronic Energy	-6187.70476408	Eh
One Electron Energy	-10505.76030689	Eh
Two Electron Energy	4318.05554281	Eh
Potential Energy	-5893.27109185	Eh
Kinetic Energy	2942.55058351	Eh
Virial Ratio	2.00277648
Dispersion correction	-0.022684137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26755	0.47814	0.21060
y	6.86406	-5.83196	1.03210
z	0.34904	-0.30131	0.04773
μ [Debye]			2.68019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72050834	Eh
Final Single Point Energy	-2950.74319247
CPCM Dielectric	-0.03560846	Eh
Nuclear Repulsion	3236.98425574	Eh
Dispersion correction	-0.022684137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License