Temephos_CONF626_water

Title:	Temephos_CONF626_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391991
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_CONF626_water
S	0.072592	-2.756473	0.578891
S	-5.237826	1.299908	2.561498
S	6.890692	1.837406	-2.405728
P	-5.923675	0.665578	0.888482
P	5.930016	0.918932	-1.029489
O	-4.844256	0.421578	-0.290884
O	4.360821	0.815364	-1.384649
O	-6.965635	1.597603	0.129261
O	-6.670807	-0.740242	0.896276
O	6.409728	-0.559683	-0.676319
O	5.871612	1.591055	0.412516
C	-1.370970	-1.767025	0.310084
C	1.357635	-1.683300	0.005978
C	-3.694696	-0.314750	-0.059931
C	3.414980	-0.045880	-0.870804
C	-1.378714	-0.392423	0.532666
C	2.405503	-1.357725	0.855117
C	-2.538021	-2.406266	-0.094218
C	1.351540	-1.190204	-1.296459
C	-2.538718	0.337910	0.338005
C	3.443628	-0.542164	0.422417
C	-3.708482	-1.682753	-0.267719
C	2.371901	-0.366827	-1.731720
C	-6.777306	3.016837	0.057787
C	-7.610618	-1.065957	1.929937
C	6.790373	-1.487945	-1.700363
C	7.068600	2.039276	1.062737
H	-0.481374	0.118826	0.855679
H	2.417638	-1.725178	1.872682
H	-2.541284	-3.471488	-0.286017
H	0.546288	-1.441335	-1.974365
H	-2.542749	1.407725	0.498411
H	4.230654	-0.291412	1.118910
H	-4.611630	-2.182281	-0.592344
H	2.363735	0.024709	-2.740526
H	-6.742346	3.456912	1.053923
H	-7.631827	3.415349	-0.481921
H	-5.864371	3.265690	-0.483089
H	-7.955377	-2.075911	1.727080
H	-7.137447	-1.035931	2.910906
H	-8.462222	-0.386201	1.914526
H	7.115077	-2.391726	-1.192254
H	5.948371	-1.724892	-2.350570
H	7.612190	-1.093167	-2.296692
H	6.757566	2.529897	1.980551
H	7.720588	1.200789	1.305707
H	7.607260	2.751580	0.438131

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	1.769538
S1	C12	1.770631
S2	P4	1.916180
S3	P5	1.913250
P4	O6	1.617277
P4	O8	1.590839
P4	O9	1.592042
P5	O11	1.592023
P5	O7	1.612215
P5	O10	1.594100
O6	C14	1.384560
O7	C15	1.378547
O8	C24	1.433458
O9	C25	1.434500
O10	C26	1.433606
O11	C27	1.434040
C12	C16	1.392528
C12	C18	1.390718
C13	C17	1.387467
C13	C19	1.392668
C14	C20	1.385858
C14	C22	1.383762
C15	C23	1.390035
C15	C21	1.385474
C16	C20	1.384517
C16	H28	1.082096
C17	H29	1.081946
C17	C21	1.389271
C18	H30	1.082356
C18	C22	1.386922
C19	C23	1.381499
C19	H31	1.082153
C20	H32	1.081781
C21	H33	1.080458
C22	H34	1.081936
C23	H35	1.082154
C24	H38	1.089920
C24	H37	1.086417
C24	H36	1.089576
C25	H40	1.089538
C25	H41	1.089741
C25	H39	1.086286
C26	H42	1.086475
C26	H43	1.089899
C26	H44	1.089422
C27	H47	1.089800
C27	H46	1.089579
C27	H45	1.086201

Solvation input


CPCM Dielectric	-0.03552657Eh
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	-2950.71996150	Eh
Nuclear Repulsion	3240.53239861	Eh
Electronic Energy	-6191.25236011	Eh
One Electron Energy	-10512.46151220	Eh
Two Electron Energy	4321.20915209	Eh
Potential Energy	-5893.27928318	Eh
Kinetic Energy	2942.55932168	Eh
Virial Ratio	2.00277331
Dispersion correction	-0.023200302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90349	1.47480	-0.42870
y	-1.21933	0.40321	-0.81612
z	3.10218	-2.68512	0.41706
μ [Debye]			2.57184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7199615	Eh
Final Single Point Energy	-2950.74316181
CPCM Dielectric	-0.03552657	Eh
Nuclear Repulsion	3240.53239861	Eh
Dispersion correction	-0.023200302	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License