Temephos_CONF8_water

Title:	Temephos_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391924
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_CONF8_water
S	0.049042	-3.336475	0.596643
S	-4.212601	1.841132	-1.054452
S	5.006861	1.447544	1.413207
P	-5.431382	1.007634	0.165420
P	5.500359	0.949405	-0.369683
O	-5.151029	-0.548295	0.506076
O	4.340013	0.280181	-1.272134
O	-6.964206	0.940391	-0.259610
O	-5.537779	1.610756	1.634337
O	5.994810	2.107550	-1.344061
O	6.661325	-0.125145	-0.545127
C	-1.456674	-2.413861	0.523469
C	1.279057	-2.182352	0.067984
C	-3.899171	-1.123787	0.503366
C	3.344517	-0.539657	-0.781268
C	-2.445967	-2.810325	-0.367355
C	1.004277	-1.053112	-0.696004
C	-1.696611	-1.359712	1.401460
C	2.598310	-2.477785	0.402779
C	-3.674655	-2.166338	-0.377293
C	2.036398	-0.222938	-1.105950
C	-2.915138	-0.703146	1.387709
C	3.634517	-1.666589	-0.028924
C	-7.340068	0.573886	-1.593725
C	-5.610679	3.030064	1.836886
C	5.378599	3.401817	-1.320059
C	7.883070	0.005118	0.194971
H	-2.264255	-3.622492	-1.058381
H	-0.010629	-0.803990	-0.975977
H	-0.934078	-1.049385	2.103650
H	2.831767	-3.347925	1.003639
H	-4.450172	-2.476291	-1.065368
H	1.820088	0.659464	-1.694240
H	-3.100888	0.105162	2.082749
H	4.653762	-1.928927	0.222270
H	-8.426113	0.576940	-1.620309
H	-6.979387	-0.423244	-1.846705
H	-6.959087	1.293822	-2.317230
H	-6.501180	3.449259	1.369568
H	-5.662915	3.185348	2.910632
H	-4.723557	3.524283	1.442705
H	4.311575	3.338292	-1.533134
H	5.528276	3.885806	-0.355689
H	5.862035	3.988427	-2.096215
H	7.692109	-0.014189	1.267636
H	8.501521	-0.845774	-0.075797
H	8.405173	0.925489	-0.065962

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	1.767602
S1	C12	1.767414
S2	P4	1.915263
S3	P5	1.915823
P4	O9	1.591475
P4	O8	1.592081
P4	O6	1.617269
P5	O7	1.615141
P5	O10	1.592229
P5	O11	1.591628
O6	C14	1.377805
O7	C15	1.379890
O8	C24	1.433688
O9	C25	1.435540
O10	C26	1.433673
O11	C27	1.434355
C12	C18	1.392720
C12	C16	1.389047
C13	C19	1.392766
C13	C17	1.390814
C14	C22	1.388280
C14	C20	1.383069
C15	C23	1.385676
C15	C21	1.384523
C16	C20	1.387261
C16	H28	1.081735
C17	H29	1.081888
C17	C21	1.386549
C18	H30	1.082049
C18	C22	1.384224
C19	C23	1.384966
C19	H31	1.082903
C20	H32	1.082102
C21	H33	1.082362
C22	H34	1.082102
C23	H35	1.082026
C24	H36	1.086375
C24	H38	1.089456
C24	H37	1.090118
C25	H41	1.089319
C25	H39	1.089542
C25	H40	1.086173
C26	H44	1.086388
C26	H42	1.089943
C26	H43	1.089338
C27	H45	1.089701
C27	H47	1.089844
C27	H46	1.086192

Solvation input


CPCM Dielectric	-0.03633538Eh
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	-2950.72189660	Eh
Nuclear Repulsion	3277.85903831	Eh
Electronic Energy	-6228.58093491	Eh
One Electron Energy	-10587.73625534	Eh
Two Electron Energy	4359.15532043	Eh
Potential Energy	-5893.28799431	Eh
Kinetic Energy	2942.56609771	Eh
Virial Ratio	2.00277166
Dispersion correction	-0.023115042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31905	-0.29315	-0.61220
y	8.19374	-7.33231	0.86143
z	-2.09936	1.59870	-0.50066
μ [Debye]			2.97238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7218966	Eh
Final Single Point Energy	-2950.74501164
CPCM Dielectric	-0.03633538	Eh
Nuclear Repulsion	3277.85903831	Eh
Dispersion correction	-0.023115042	Eh

Report data

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