Temephos_CONF390_water

Title:	Temephos_CONF390_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392105
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_CONF390_water
S	0.140427	-3.168211	0.977808
S	-4.090936	2.112044	-0.446648
S	5.045892	1.965378	1.119086
P	-5.419175	0.889609	0.193192
P	5.463847	1.071783	-0.523947
O	-5.123943	-0.681523	-0.059884
O	4.231076	0.417890	-1.336675
O	-6.884712	1.007248	-0.414537
O	-5.711882	0.888804	1.757913
O	6.118291	1.946029	-1.682268
O	6.459889	-0.166174	-0.441586
C	-1.398983	-2.359298	0.651074
C	1.326549	-2.052841	0.285553
C	-3.874975	-1.221828	0.188815
C	3.287021	-0.400614	-0.746432
C	-2.315003	-2.235485	1.688567
C	2.447529	-2.599028	-0.330616
C	-1.736847	-1.918761	-0.626691
C	1.200179	-0.670278	0.389903
C	-3.562944	-1.673001	1.458691
C	3.440789	-1.772709	-0.833920
C	-2.968538	-1.330535	-0.855510
C	2.175067	0.159746	-0.137580
C	-7.100504	1.192849	-1.819143
C	-5.725357	2.109079	2.511027
C	5.607609	3.248256	-1.997730
C	7.624254	-0.120434	0.395390
H	-2.059283	-2.569334	2.685580
H	2.550341	-3.671812	-0.430410
H	-1.037716	-2.022871	-1.446216
H	0.338495	-0.230302	0.874205
H	-4.277476	-1.588512	2.266631
H	4.308323	-2.198134	-1.320944
H	-3.231844	-0.980731	-1.844809
H	2.066989	1.234304	-0.076788
H	-6.540207	2.049734	-2.192725
H	-8.163791	1.375515	-1.948056
H	-6.817939	0.300389	-2.377189
H	-5.826611	1.826711	3.555165
H	-4.797100	2.663396	2.375512
H	-6.569397	2.735302	2.223151
H	6.275870	3.673044	-2.741616
H	4.602107	3.182111	-2.413202
H	5.595468	3.889496	-1.116487
H	8.322312	0.642970	0.052673
H	7.353364	0.073292	1.432829
H	8.095897	-1.096281	0.322699

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	1.769224
S1	C12	1.769429
S2	P4	1.915192
S3	P5	1.916444
P4	O9	1.591864
P4	O8	1.590903
P4	O6	1.618538
P5	O7	1.614877
P5	O10	1.591952
P5	O11	1.591044
O6	C14	1.383366
O7	C15	1.381874
O8	C24	1.433155
O9	C25	1.434027
O10	C26	1.433913
O11	C27	1.434701
C12	C16	1.389537
C12	C18	1.393165
C13	C17	1.390892
C13	C19	1.392242
C14	C20	1.383295
C14	C22	1.387105
C15	C21	1.383453
C15	C23	1.386054
C16	H28	1.082073
C16	C20	1.388016
C17	C21	1.386609
C17	H29	1.082310
C18	C22	1.383991
C18	H30	1.082240
C19	H31	1.081955
C19	C23	1.384769
C20	H32	1.081879
C21	H33	1.082032
C22	H34	1.081853
C23	H35	1.081689
C24	H38	1.089836
C24	H37	1.086538
C24	H36	1.089839
C25	H40	1.089630
C25	H41	1.089693
C25	H39	1.086374
C26	H44	1.089920
C26	H42	1.086455
C26	H43	1.089966
C27	H46	1.089583
C27	H47	1.086282
C27	H45	1.089736

Solvation input


CPCM Dielectric	-0.03398054Eh
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	-2950.72159681	Eh
Nuclear Repulsion	3285.57817202	Eh
Electronic Energy	-6236.29976883	Eh
One Electron Energy	-10603.28482886	Eh
Two Electron Energy	4366.98506003	Eh
Potential Energy	-5893.29142898	Eh
Kinetic Energy	2942.56983217	Eh
Virial Ratio	2.00277029
Dispersion correction	-0.023020992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02554	-0.36000	-0.38554
y	6.47647	-6.06723	0.40925
z	-2.07745	1.40998	-0.66747
μ [Debye]			2.21827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72159681	Eh
Final Single Point Energy	-2950.7446178
CPCM Dielectric	-0.03398054	Eh
Nuclear Repulsion	3285.57817202	Eh
Dispersion correction	-0.023020992	Eh

Report data

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