Temephos_CONF576_water

Title:	Temephos_CONF576_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392018
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_CONF576_water
S	0.013643	-3.059592	-0.441306
S	-5.420321	-0.278489	3.190509
S	5.097437	0.998094	-2.960361
P	-5.592480	0.729490	1.576045
P	5.637975	0.946994	-1.122419
O	-4.972459	0.044727	0.240849
O	4.454733	0.826864	-0.024683
O	-4.930681	2.170239	1.669981
O	-7.053401	1.059013	1.039878
O	6.574559	-0.256205	-0.669788
O	6.422271	2.208779	-0.552799
C	-1.440435	-2.077776	-0.210940
C	1.316184	-1.866393	-0.330144
C	-3.791385	-0.649837	0.150602
C	3.426168	-0.087438	-0.163162
C	-2.569554	-2.384900	-0.962661
C	2.452930	-2.197165	0.398781
C	-1.502627	-1.053148	0.728027
C	1.249714	-0.640397	-0.987943
C	-3.750074	-1.685051	-0.769158
C	3.521090	-1.313830	0.469860
C	-2.666794	-0.322658	0.896741
C	2.298161	0.257906	-0.892924
C	-4.802724	3.040518	0.532237
C	-8.041068	0.030389	0.895068
C	7.599621	-0.771591	-1.529195
C	6.038739	3.543955	-0.904242
H	-2.537390	-3.170181	-1.706976
H	2.511344	-3.141953	0.923383
H	-0.638203	-0.802612	1.328540
H	0.376362	-0.373774	-1.568502
H	-4.629182	-1.930308	-1.350826
H	4.402572	-1.571252	1.042129
H	-2.675858	0.492557	1.607746
H	2.238704	1.219218	-1.384992
H	-4.263656	3.917811	0.878221
H	-5.779049	3.345377	0.158219
H	-4.233773	2.568311	-0.267605
H	-8.950159	0.518755	0.555839
H	-7.733612	-0.708844	0.155699
H	-8.230679	-0.463256	1.847861
H	7.181692	-1.107262	-2.477435
H	8.369542	-0.023356	-1.714155
H	8.039458	-1.618153	-1.009766
H	5.017264	3.758145	-0.590367
H	6.719372	4.207872	-0.378645
H	6.133126	3.705615	-1.977325

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	1.769942
S1	C12	1.769569
S2	P4	1.911061
S3	P5	1.916461
P4	O8	1.588257
P4	O9	1.590708
P4	O6	1.623599
P5	O11	1.591128
P5	O7	1.618492
P5	O10	1.590519
O6	C14	1.373135
O7	C15	1.383138
O8	C24	1.438131
O9	C25	1.433361
O10	C26	1.433512
O11	C27	1.432935
C12	C16	1.390798
C12	C18	1.391183
C13	C17	1.390300
C13	C19	1.392905
C14	C22	1.388695
C14	C20	1.385400
C15	C23	1.387161
C15	C21	1.383389
C16	H28	1.082454
C16	C20	1.385951
C17	H29	1.082240
C17	C21	1.387912
C18	C22	1.384689
C18	H30	1.081949
C19	H31	1.082072
C19	C23	1.383914
C20	H32	1.082275
C21	H33	1.082021
C22	H34	1.081751
C23	H35	1.081567
C24	H36	1.086251
C24	H38	1.089235
C24	H37	1.089054
C25	H39	1.086289
C25	H41	1.089703
C25	H40	1.089799
C26	H42	1.089265
C26	H44	1.086246
C26	H43	1.089424
C27	H45	1.089865
C27	H46	1.086416
C27	H47	1.089289

Solvation input


CPCM Dielectric	-0.03754132Eh
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	-2950.72111162	Eh
Nuclear Repulsion	3262.97878030	Eh
Electronic Energy	-6213.69989192	Eh
One Electron Energy	-10557.35338848	Eh
Two Electron Energy	4343.65349656	Eh
Potential Energy	-5893.27392182	Eh
Kinetic Energy	2942.55281019	Eh
Virial Ratio	2.00277592
Dispersion correction	-0.023387496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47441	-1.26987	0.20454
y	7.50331	-6.16122	1.34208
z	-5.80464	4.37863	-1.42601
μ [Debye]			5.00452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72111162	Eh
Final Single Point Energy	-2950.74449912
CPCM Dielectric	-0.03754132	Eh
Nuclear Repulsion	3262.9787803	Eh
Dispersion correction	-0.023387496	Eh

Report data

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