Temephos_CONF565_water

Title:	Temephos_CONF565_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392026
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_CONF565_water
S	-0.131254	-3.375951	-0.100068
S	-5.190553	1.609870	-1.547832
S	3.876105	2.121928	-0.938623
P	-5.352339	1.145194	0.301158
P	5.311617	0.987204	-0.373514
O	-3.991121	0.935119	1.149069
O	5.071712	-0.603973	-0.540577
O	-6.088830	-0.233543	0.627166
O	-6.060564	2.286224	1.148698
O	6.711653	1.146678	-1.111894
O	5.748868	1.047119	1.155374
C	-1.249682	-2.052641	0.269922
C	1.410000	-2.512188	-0.218773
C	-3.094057	-0.070617	0.834416
C	3.842385	-1.213002	-0.414130
C	-2.253452	-2.277866	1.205740
C	2.171129	-2.629224	-1.374879
C	-1.175369	-0.823734	-0.380371
C	1.884361	-1.752745	0.847323
C	-3.187416	-1.290284	1.481836
C	3.394158	-1.981150	-1.473964
C	-2.092103	0.173472	-0.092461
C	3.095824	-1.092252	0.750116
C	-7.241844	-0.653967	-0.112356
C	-6.234830	2.192008	2.573395
C	6.782834	1.347623	-2.529008
C	6.004067	2.300510	1.802472
H	-2.309825	-3.222388	1.731048
H	1.808638	-3.211675	-2.211548
H	-0.401774	-0.634337	-1.113072
H	1.307056	-1.669510	1.758792
H	-3.961277	-1.465529	2.217212
H	3.987260	-2.064839	-2.375312
H	-2.025463	1.133483	-0.586625
H	3.460408	-0.510953	1.586944
H	-7.519384	-1.629372	0.277312
H	-7.013439	-0.739999	-1.174122
H	-8.072406	0.037604	0.026626
H	-6.582266	1.204947	2.876390
H	-5.304870	2.427242	3.088500
H	-6.987989	2.927759	2.841224
H	6.310257	0.528128	-3.070419
H	6.314549	2.289642	-2.811581
H	7.838728	1.379675	-2.783086
H	6.229861	2.072157	2.840387
H	6.857673	2.806971	1.352771
H	5.129600	2.949195	1.758809

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	1.770774
S1	C12	1.771701
S2	P4	1.913338
S3	P5	1.915109
P4	O9	1.588035
P4	O6	1.617405
P4	O8	1.596752
P5	O11	1.591313
P5	O10	1.590829
P5	O7	1.617810
O6	C14	1.383920
O7	C15	1.377734
O8	C24	1.432861
O9	C25	1.438404
O10	C26	1.433059
O11	C27	1.433475
C12	C18	1.392342
C12	C16	1.390696
C13	C19	1.392240
C13	C17	1.389099
C14	C22	1.386576
C14	C20	1.384000
C15	C23	1.388309
C15	C21	1.383549
C16	C20	1.387024
C16	H28	1.082242
C17	C21	1.387666
C17	H29	1.081972
C18	H30	1.082207
C18	C22	1.384815
C19	C23	1.383236
C19	H31	1.082121
C20	H32	1.081827
C21	H33	1.082221
C22	H34	1.081786
C23	H35	1.082179
C24	H36	1.086409
C24	H37	1.089457
C24	H38	1.089688
C25	H40	1.088804
C25	H41	1.086421
C25	H39	1.089407
C26	H42	1.089966
C26	H44	1.086506
C26	H43	1.089283
C27	H46	1.089668
C27	H45	1.086460
C27	H47	1.089675

Solvation input


CPCM Dielectric	-0.03820893Eh
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	-2950.72141000	Eh
Nuclear Repulsion	3296.75930824	Eh
Electronic Energy	-6247.48071823	Eh
One Electron Energy	-10625.59528312	Eh
Two Electron Energy	4378.11456488	Eh
Potential Energy	-5893.28326914	Eh
Kinetic Energy	2942.56185914	Eh
Virial Ratio	2.00277294
Dispersion correction	-0.023647703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72012	1.02339	0.30327
y	2.21439	-2.63817	-0.42378
z	6.09242	-4.29709	1.79533
μ [Debye]			4.75172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72141	Eh
Final Single Point Energy	-2950.7450577
CPCM Dielectric	-0.03820893	Eh
Nuclear Repulsion	3296.75930824	Eh
Dispersion correction	-0.023647703	Eh

Report data

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