Temephos_CONF845_water

Title:	Temephos_CONF845_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391911
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_CONF845_water
S	0.048399	-2.518089	0.996717
S	-5.394936	1.491858	2.218905
S	6.734932	-0.763728	0.191213
P	-6.066284	0.686893	0.618107
P	5.927967	0.594308	-0.893585
O	-4.943474	0.289328	-0.488032
O	4.480014	1.132774	-0.410182
O	-7.054088	1.528830	-0.302772
O	-6.893877	-0.637206	0.902567
O	6.713088	1.968935	-1.040715
O	5.604127	0.231126	-2.408481
C	-1.407604	-1.627667	0.529443
C	1.349721	-1.402674	0.558876
C	-3.776434	-0.352850	-0.120475
C	3.455247	0.260747	-0.093129
C	-2.539524	-2.372359	0.210091
C	1.515293	-0.970025	-0.754712
C	-1.473666	-0.237352	0.522841
C	2.249009	-1.000419	1.538583
C	-3.731474	-1.736257	-0.101602
C	2.562788	-0.127161	-1.082402
C	-2.656197	0.401193	0.188673
C	3.315524	-0.174837	1.212254
C	-6.717059	2.851432	-0.739176
C	-7.530988	-1.394601	-0.141614
C	7.402606	2.563678	0.065833
C	6.582704	-0.400679	-3.244464
H	-2.500088	-3.454307	0.197619
H	0.824482	-1.283959	-1.526239
H	-0.608434	0.359607	0.778106
H	2.120208	-1.323604	2.562983
H	-4.606944	-2.320512	-0.355072
H	2.681313	0.224791	-2.098641
H	-2.704385	1.481707	0.172633
H	4.015279	0.142145	1.973553
H	-6.428767	3.480128	0.103453
H	-7.608097	3.262984	-1.204769
H	-5.908214	2.826434	-1.468851
H	-6.899507	-1.488171	-1.024241
H	-7.715726	-2.385286	0.264514
H	-8.478892	-0.935791	-0.417490
H	7.893027	3.453462	-0.319032
H	6.706094	2.849649	0.853399
H	8.152243	1.884327	0.469949
H	6.936701	-1.330722	-2.800288
H	6.090211	-0.617897	-4.188144
H	7.427606	0.263293	-3.424062

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	1.768981
S1	C12	1.769503
S2	P4	1.913434
S3	P5	1.916309
P4	O6	1.625516
P4	O8	1.591425
P4	O9	1.587157
P5	O7	1.618701
P5	O10	1.589862
P5	O11	1.591126
O6	C14	1.381837
O7	C15	1.382426
O8	C24	1.432939
O9	C25	1.438705
O10	C26	1.433040
O11	C27	1.433757
C12	C18	1.391899
C12	C16	1.392047
C13	C17	1.392879
C13	C19	1.389372
C14	C20	1.384266
C14	C22	1.385310
C15	C23	1.383214
C15	C21	1.387666
C16	C20	1.386551
C16	H28	1.082738
C17	C21	1.383852
C17	H29	1.082141
C18	C22	1.384842
C18	H30	1.081733
C19	C23	1.387635
C19	H31	1.081866
C20	H32	1.082612
C21	H33	1.081970
C22	H34	1.081707
C23	H35	1.081532
C24	H36	1.090135
C24	H38	1.089624
C24	H37	1.086324
C25	H39	1.089291
C25	H41	1.088640
C25	H40	1.086520
C26	H42	1.086439
C26	H44	1.089396
C26	H43	1.089573
C27	H46	1.086400
C27	H45	1.089764
C27	H47	1.089483

Solvation input


CPCM Dielectric	-0.03916360Eh
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	-2950.72194751	Eh
Nuclear Repulsion	3248.40237597	Eh
Electronic Energy	-6199.12432349	Eh
One Electron Energy	-10528.48015955	Eh
Two Electron Energy	4329.35583606	Eh
Potential Energy	-5893.28205278	Eh
Kinetic Energy	2942.56010526	Eh
Virial Ratio	2.00277372
Dispersion correction	-0.023595966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13180	0.12871	-0.00309
y	4.07723	-3.37540	0.70184
z	-11.07875	8.26481	-2.81394
μ [Debye]			7.37159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72194751	Eh
Final Single Point Energy	-2950.74554348
CPCM Dielectric	-0.0391636	Eh
Nuclear Repulsion	3248.40237597	Eh
Dispersion correction	-0.023595966	Eh

Report data

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