Temephos_CONF518_water

Title:	Temephos_CONF518_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392050
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_CONF518_water
S	-0.322546	-3.133035	-1.031168
S	-4.923106	2.333516	-0.641958
S	4.876947	1.333094	-2.190810
P	-5.355291	1.232552	0.866889
P	5.336163	0.762080	-0.420552
O	-4.118462	0.533679	1.640051
O	5.020691	-0.784659	-0.060138
O	-6.280167	-0.033098	0.594864
O	-6.089478	1.939929	2.089495
O	6.868976	0.842005	-0.001956
O	4.617296	1.500828	0.792393
C	-1.429125	-2.002181	-0.238992
C	1.257977	-2.402866	-0.716192
C	-3.240812	-0.305241	0.975642
C	3.765183	-1.321657	-0.286524
C	-1.274160	-0.622378	-0.346098
C	1.594339	-1.896142	0.536546
C	-2.505608	-2.522749	0.470221
C	2.197209	-2.388851	-1.740942
C	-2.170834	0.229815	0.274669
C	2.841214	-1.333971	0.747203
C	-3.426900	-1.673029	1.065083
C	3.460628	-1.857568	-1.525256
C	-7.336448	0.014609	-0.374580
C	-5.662703	3.221326	2.570954
C	7.902703	0.410365	-0.896727
C	4.392169	2.917361	0.768172
H	-0.446293	-0.202268	-0.901591
H	0.881667	-1.919770	1.350457
H	-2.630005	-3.593159	0.570546
H	1.946228	-2.777459	-2.719515
H	-2.036648	1.301075	0.212592
H	3.097061	-0.927924	1.716969
H	-4.262840	-2.079028	1.619016
H	4.191731	-1.850232	-2.322107
H	-6.949151	0.261983	-1.362257
H	-8.098216	0.739654	-0.089344
H	-7.777734	-0.977656	-0.398028
H	-4.657989	3.165937	2.990083
H	-5.686952	3.966247	1.775595
H	-6.361980	3.505603	3.352498
H	7.828408	-0.658970	-1.093886
H	7.860600	0.959294	-1.837280
H	8.846888	0.617454	-0.401200
H	3.838444	3.156250	1.671792
H	5.335143	3.463600	0.769317
H	3.803783	3.205379	-0.102430

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	1.769296
S1	C12	1.769432
S2	P4	1.917166
S3	P5	1.915920
P4	O6	1.617390
P4	O9	1.591910
P4	O8	1.590994
P5	O11	1.591777
P5	O10	1.590951
P5	O7	1.619204
O6	C14	1.384014
O7	C15	1.384167
O8	C24	1.434513
O9	C25	1.433847
O10	C26	1.433708
O11	C27	1.434515
C12	C18	1.390248
C12	C16	1.392603
C13	C19	1.390132
C13	C17	1.392574
C14	C20	1.386543
C14	C22	1.383283
C15	C21	1.386529
C15	C23	1.383623
C16	C20	1.384055
C16	H28	1.081864
C17	C21	1.383875
C17	H29	1.082086
C18	C22	1.387323
C18	H30	1.082274
C19	C23	1.387447
C19	H31	1.082411
C20	H32	1.081415
C21	H33	1.082025
C22	H34	1.081884
C23	H35	1.081451
C24	H38	1.086220
C24	H37	1.089651
C24	H36	1.089357
C25	H40	1.089996
C25	H39	1.090040
C25	H41	1.086560
C26	H42	1.089894
C26	H43	1.089833
C26	H44	1.086240
C27	H47	1.089541
C27	H45	1.086374
C27	H46	1.089761

Solvation input


CPCM Dielectric	-0.03350755Eh
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	-2950.72035067	Eh
Nuclear Repulsion	3295.40196721	Eh
Electronic Energy	-6246.12231788	Eh
One Electron Energy	-10622.72727027	Eh
Two Electron Energy	4376.60495239	Eh
Potential Energy	-5893.29280741	Eh
Kinetic Energy	2942.57245674	Eh
Virial Ratio	2.00276897
Dispersion correction	-0.023047960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84258	0.84193	-0.00065
y	6.53791	-6.07794	0.45997
z	4.61728	-3.18488	1.43240
μ [Debye]			3.82398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72035067	Eh
Final Single Point Energy	-2950.74339863
CPCM Dielectric	-0.03350755	Eh
Nuclear Repulsion	3295.40196721	Eh
Dispersion correction	-0.023047960	Eh

Report data

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