Temephos_CONF551_water

Title:	Temephos_CONF551_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392034
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_CONF551_water
S	0.103181	-3.762907	0.094740
S	-4.020379	1.349060	-1.335840
S	3.203720	2.492476	-0.033032
P	-4.825483	1.112595	0.386173
P	4.678625	1.360694	-0.484563
O	-4.611118	-0.332372	1.081050
O	4.367249	0.058340	-1.392071
O	-6.408476	1.255147	0.485265
O	-4.343038	2.068838	1.563144
O	5.766616	2.103673	-1.371014
O	5.444171	0.662088	0.733621
C	-1.282748	-2.699728	0.383517
C	1.355894	-2.592535	-0.348784
C	-3.490797	-1.104874	0.845186
C	3.367588	-0.827903	-1.035527
C	-2.508724	-3.026047	-0.183872
C	2.634830	-2.757161	0.169724
C	-1.174074	-1.576073	1.199299
C	1.097545	-1.550821	-1.236754
C	-3.620258	-2.229956	0.051299
C	3.649838	-1.878297	-0.180509
C	-2.274690	-0.767314	1.420392
C	2.098772	-0.655575	-1.567593
C	-7.256249	0.656246	-0.503545
C	-4.228297	3.484103	1.365250
C	6.972341	1.463341	-1.821992
C	5.789711	1.417078	1.902533
H	-2.600417	-3.891536	-0.827061
H	2.846674	-3.561914	0.861559
H	-0.228024	-1.320657	1.658616
H	0.111190	-1.422448	-1.662797
H	-4.575015	-2.477187	-0.394471
H	4.645880	-2.012579	0.219550
H	-2.188368	0.107898	2.051463
H	1.898496	0.161575	-2.247633
H	-7.098023	-0.421125	-0.561257
H	-7.085652	1.102960	-1.482418
H	-8.279538	0.848980	-0.192303
H	-5.189474	3.925776	1.102970
H	-3.890306	3.900705	2.309992
H	-3.498119	3.711008	0.589081
H	7.478446	0.940050	-1.011745
H	6.758821	0.768272	-2.632740
H	7.620868	2.253453	-2.190648
H	4.895416	1.774331	2.411856
H	6.333001	0.741755	2.558014
H	6.429955	2.263284	1.652137

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	1.770812
S1	C12	1.770463
S2	P4	1.915577
S3	P5	1.913153
P4	O8	1.592485
P4	O9	1.591356
P4	O6	1.617633
P5	O11	1.599401
P5	O10	1.587935
P5	O7	1.617607
O6	C14	1.381126
O7	C15	1.382705
O8	C24	1.433578
O9	C25	1.433633
O10	C26	1.437769
O11	C27	1.433793
C12	C18	1.392807
C12	C16	1.389760
C13	C17	1.389831
C13	C19	1.392983
C14	C22	1.386984
C14	C20	1.383050
C15	C21	1.383491
C15	C23	1.386609
C16	C20	1.387290
C16	H28	1.082206
C17	H29	1.082193
C17	C21	1.387554
C18	C22	1.383593
C18	H30	1.082229
C19	H31	1.082076
C19	C23	1.383248
C20	H32	1.082310
C21	H33	1.081748
C22	H34	1.082450
C23	H35	1.081804
C24	H37	1.089426
C24	H38	1.086802
C24	H36	1.090456
C25	H40	1.086431
C25	H41	1.089534
C25	H39	1.089829
C26	H44	1.086633
C26	H42	1.089255
C26	H43	1.089047
C27	H47	1.090264
C27	H46	1.086683
C27	H45	1.089405

Solvation input


CPCM Dielectric	-0.03847484Eh
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	-2950.72156465	Eh
Nuclear Repulsion	3350.50882246	Eh
Electronic Energy	-6301.23038711	Eh
One Electron Energy	-10733.43408244	Eh
Two Electron Energy	4432.20369533	Eh
Potential Energy	-5893.28297838	Eh
Kinetic Energy	2942.56141373	Eh
Virial Ratio	2.00277315
Dispersion correction	-0.024025030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.48721	-3.37950	1.10771
y	4.67408	-4.83911	-0.16503
z	2.89199	-2.18456	0.70743
μ [Debye]			3.36700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72156465	Eh
Final Single Point Energy	-2950.74558968
CPCM Dielectric	-0.03847484	Eh
Nuclear Repulsion	3350.50882246	Eh
Dispersion correction	-0.024025030	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License