Temephos_CONF16_water

Title:	Temephos_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392192
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_CONF16_water
S	0.123775	-3.729431	0.139271
S	-4.930022	0.507758	2.713089
S	3.465383	2.201224	-0.103058
P	-4.961350	1.091734	0.888918
P	4.872940	1.233370	-0.967446
O	-4.424260	0.040755	-0.215090
O	4.907053	-0.363594	-0.705183
O	-4.105767	2.378839	0.506159
O	-6.380814	1.455362	0.264783
O	4.923797	1.265850	-2.557513
O	6.369656	1.621874	-0.592467
C	-1.199118	-2.553233	0.060283
C	1.535584	-2.695929	-0.122775
C	-3.345844	-0.801967	-0.057757
C	3.767693	-1.118960	-0.527661
C	-1.069147	-1.250770	0.531787
C	2.522639	-2.623560	0.851697
C	-2.420239	-2.974212	-0.456476
C	1.682090	-1.984964	-1.310612
C	-2.134533	-0.367925	0.460989
C	3.646205	-1.834204	0.649530
C	-3.498855	-2.104913	-0.500495
C	2.793274	-1.187065	-1.514122
C	-4.100661	3.536039	1.355065
C	-7.533972	0.644293	0.527065
C	4.729967	2.494064	-3.273892
C	6.748239	1.861867	0.770015
H	-0.131876	-0.902489	0.945551
H	2.415162	-3.166690	1.781098
H	-2.539128	-3.980821	-0.836258
H	0.926133	-2.046000	-2.082639
H	-1.994886	0.650224	0.798505
H	4.413122	-1.769080	1.410365
H	-4.446212	-2.435324	-0.906163
H	2.900142	-0.645131	-2.444493
H	-3.480553	4.277603	0.859523
H	-3.674159	3.300239	2.329174
H	-5.105717	3.937108	1.482897
H	-7.381568	-0.381327	0.190978
H	-7.778293	0.647655	1.588740
H	-8.354145	1.084905	-0.032912
H	4.773169	2.244423	-4.330106
H	3.757776	2.928837	-3.044799
H	5.515903	3.212021	-3.041390
H	7.813751	2.073332	0.761274
H	6.212454	2.718752	1.176824
H	6.562455	0.986574	1.392455

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	1.769180
S1	C12	1.771927
S2	P4	1.915622
S3	P5	1.914452
P4	O9	1.592686
P4	O8	1.592220
P4	O6	1.616124
P5	O11	1.591133
P5	O10	1.591212
P5	O7	1.618715
O6	C14	1.377648
O7	C15	1.378489
O8	C24	1.435193
O9	C25	1.434015
O10	C26	1.435019
O11	C27	1.434322
C12	C16	1.391265
C12	C18	1.391186
C13	C17	1.388924
C13	C19	1.392082
C14	C20	1.387359
C14	C22	1.384593
C15	C21	1.382791
C15	C23	1.388249
C16	H28	1.082117
C16	C20	1.385451
C17	C21	1.387932
C17	H29	1.081817
C18	C22	1.386013
C18	H30	1.082419
C19	C23	1.383036
C19	H31	1.082230
C20	H32	1.081687
C21	H33	1.082254
C22	H34	1.082231
C23	H35	1.081990
C24	H36	1.086284
C24	H37	1.089217
C24	H38	1.089649
C25	H41	1.086461
C25	H40	1.089430
C25	H39	1.089990
C26	H42	1.086175
C26	H43	1.089342
C26	H44	1.089594
C27	H47	1.089993
C27	H45	1.086329
C27	H46	1.089409

Solvation input


CPCM Dielectric	-0.03622971Eh
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	-2950.72148177	Eh
Nuclear Repulsion	3318.42222029	Eh
Electronic Energy	-6269.14370206	Eh
One Electron Energy	-10668.91196210	Eh
Two Electron Energy	4399.76826004	Eh
Potential Energy	-5893.28502910	Eh
Kinetic Energy	2942.56354733	Eh
Virial Ratio	2.00277239
Dispersion correction	-0.023375230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48574	0.07024	0.55597
y	10.03651	-8.75211	1.28440
z	-1.94281	1.09518	-0.84763
μ [Debye]			4.15898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72148177	Eh
Final Single Point Energy	-2950.744857
CPCM Dielectric	-0.03622971	Eh
Nuclear Repulsion	3318.42222029	Eh
Dispersion correction	-0.023375230	Eh

Report data

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