Temephos_CONF682_water

Title:	Temephos_CONF682_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391964
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_CONF682_water
S	-0.026015	-4.086798	-0.422051
S	-2.290488	1.927122	0.508778
S	5.062206	2.761011	0.664197
P	-4.085131	1.254879	0.489627
P	4.223049	1.278470	-0.204512
O	-4.350240	-0.064913	-0.414710
O	4.116272	-0.015666	0.758299
O	-5.222309	2.221744	-0.060865
O	-4.697629	0.773723	1.877805
O	2.759174	1.512599	-0.793357
O	4.966255	0.638022	-1.460578
C	-1.402887	-2.969224	-0.498373
C	1.238621	-2.907420	-0.014204
C	-3.392341	-1.061855	-0.463641
C	3.176804	-1.006633	0.506087
C	-1.425895	-1.969708	-1.467727
C	1.011307	-1.919846	0.941939
C	-2.416848	-3.043565	0.446851
C	2.464875	-2.965760	-0.664179
C	-2.415344	-1.004087	-1.445854
C	1.974555	-0.961012	1.193734
C	-3.421737	-2.085383	0.466365
C	3.444596	-2.017176	-0.399606
C	-5.000438	3.022103	-1.230258
C	-4.478660	1.526534	3.078566
C	1.792119	2.365192	-0.169150
C	5.332123	1.458386	-2.578002
H	-0.648699	-1.921568	-2.219282
H	0.071345	-1.873569	1.475887
H	-2.407456	-3.821612	1.198503
H	2.656713	-3.730476	-1.405378
H	-2.421383	-0.206265	-2.176519
H	1.789392	-0.178951	1.918969
H	-4.200744	-2.125540	1.216344
H	4.394426	-2.062574	-0.915016
H	-4.180967	3.722388	-1.072139
H	-5.918891	3.575614	-1.404570
H	-4.786326	2.400725	-2.099726
H	-4.885158	2.534058	2.992920
H	-4.998901	0.998071	3.872344
H	-3.416672	1.580432	3.315258
H	1.365112	1.887881	0.712348
H	2.234253	3.320303	0.114714
H	1.009032	2.535729	-0.903225
H	5.930722	0.837529	-3.238397
H	4.449197	1.806771	-3.112986
H	5.924971	2.315258	-2.256591

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	1.776676
S1	C12	1.774985
S2	P4	1.916513
S3	P5	1.912268
P4	O9	1.591761
P4	O8	1.590925
P4	O6	1.621715
P5	O11	1.593810
P5	O10	1.595144
P5	O7	1.616538
O6	C14	1.383423
O7	C15	1.388606
O8	C24	1.434323
O9	C25	1.434050
O10	C26	1.432391
O11	C27	1.433699
C12	C16	1.392555
C12	C18	1.388197
C13	C19	1.389090
C13	C17	1.393264
C14	C22	1.383252
C14	C20	1.386579
C15	C21	1.385764
C15	C23	1.383181
C16	H28	1.082213
C16	C20	1.382719
C17	H29	1.082022
C17	C21	1.382248
C18	C22	1.388631
C18	H30	1.081862
C19	H31	1.082113
C19	C23	1.389123
C20	H32	1.081863
C21	H33	1.082530
C22	H34	1.082097
C23	H35	1.081612
C24	H36	1.089465
C24	H38	1.089922
C24	H37	1.086423
C25	H41	1.089379
C25	H39	1.089808
C25	H40	1.086281
C26	H43	1.090091
C26	H42	1.089587
C26	H44	1.086818
C27	H47	1.090414
C27	H45	1.086235
C27	H46	1.089559

Solvation input


CPCM Dielectric	-0.03572753Eh
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	-2950.71752005	Eh
Nuclear Repulsion	3466.66521446	Eh
Electronic Energy	-6417.38273450	Eh
One Electron Energy	-10964.48897704	Eh
Two Electron Energy	4547.10624253	Eh
Potential Energy	-5893.29314391	Eh
Kinetic Energy	2942.57562386	Eh
Virial Ratio	2.00276693
Dispersion correction	-0.025895608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.89346	5.58185	-2.31160
y	8.53189	-7.86414	0.66775
z	-4.01060	2.96238	-1.04823
μ [Debye]			6.67104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71752005	Eh
Final Single Point Energy	-2950.74341566
CPCM Dielectric	-0.03572753	Eh
Nuclear Repulsion	3466.66521446	Eh
Dispersion correction	-0.025895608	Eh

Report data

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