Temephos_CONF90_water

Title:	Temephos_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391893
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_CONF90_water
S	-0.025258	-4.015027	0.137022
S	-3.138315	1.925885	-1.150256
S	4.252529	1.242336	1.825311
P	-4.478029	1.366803	0.097564
P	4.499468	1.150016	-0.072780
O	-4.560487	-0.221770	0.390383
O	4.521727	-0.329833	-0.730899
O	-5.995406	1.683541	-0.264896
O	-4.384203	1.923544	1.586069
O	3.400378	1.855542	-0.981564
O	5.856282	1.736225	-0.659653
C	-1.357198	-2.846109	0.209917
C	1.339746	-2.917039	-0.136759
C	-3.473044	-1.068012	0.336221
C	3.460605	-1.195345	-0.530102
C	-2.494062	-3.059330	-0.559555
C	1.340860	-2.050100	-1.226281
C	-1.294057	-1.741268	1.054851
C	2.420943	-2.936091	0.734715
C	-3.557172	-2.169430	-0.496391
C	2.395819	-1.176503	-1.419121
C	-2.345549	-0.844045	1.114049
C	3.492124	-2.075811	0.536215
C	-6.479913	1.528665	-1.605572
C	-4.208647	3.324803	1.833868
C	2.841421	3.124848	-0.616549
C	7.097653	1.601723	0.044263
H	-2.551506	-3.908536	-1.227725
H	0.510934	-2.043136	-1.920900
H	-0.419966	-1.570489	1.669789
H	2.426498	-3.606286	1.584079
H	-4.438957	-2.328056	-1.103411
H	2.395109	-0.499496	-2.262997
H	-2.287843	0.006084	1.781356
H	4.333491	-2.083320	1.215897
H	-6.382476	0.497186	-1.943894
H	-5.948283	2.188595	-2.290118
H	-7.531435	1.800532	-1.587504
H	-4.110398	3.438958	2.909699
H	-3.307496	3.698180	1.348068
H	-5.071783	3.894067	1.489791
H	3.609896	3.896261	-0.574906
H	2.121965	3.378331	-1.390018
H	2.332475	3.063962	0.344499
H	7.842424	2.134214	-0.540294
H	7.033447	2.045692	1.036870
H	7.389393	0.555598	0.130770

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	1.773068
S1	C12	1.773625
S2	P4	1.914278
S3	P5	1.916312
P4	O9	1.591983
P4	O8	1.591896
P4	O6	1.617438
P5	O10	1.591117
P5	O11	1.590285
P5	O7	1.619744
O6	C14	1.378982
O7	C15	1.383984
O8	C24	1.433927
O9	C25	1.433789
O10	C26	1.434157
O11	C27	1.433384
C12	C16	1.389248
C12	C18	1.392327
C13	C19	1.388819
C13	C17	1.392351
C14	C22	1.387956
C14	C20	1.383272
C15	C23	1.383201
C15	C21	1.387256
C16	H28	1.082082
C16	C20	1.387845
C17	H29	1.082276
C17	C21	1.383220
C18	H30	1.082289
C18	C22	1.383528
C19	H31	1.081948
C19	C23	1.388133
C20	H32	1.082211
C21	H33	1.081881
C22	H34	1.082288
C23	H35	1.081630
C24	H36	1.089910
C24	H38	1.086249
C24	H37	1.089377
C25	H40	1.089718
C25	H39	1.086322
C25	H41	1.089704
C26	H43	1.086336
C26	H42	1.089663
C26	H44	1.089195
C27	H47	1.089483
C27	H45	1.086249
C27	H46	1.089266

Solvation input


CPCM Dielectric	-0.03462601Eh
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	-2950.72073405	Eh
Nuclear Repulsion	3381.40913888	Eh
Electronic Energy	-6332.12987293	Eh
One Electron Energy	-10795.02613022	Eh
Two Electron Energy	4462.89625729	Eh
Potential Energy	-5893.29959416	Eh
Kinetic Energy	2942.57886011	Eh
Virial Ratio	2.00276692
Dispersion correction	-0.023703658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17968	1.63262	-0.54706
y	11.61667	-10.14632	1.47035
z	-1.52867	1.06442	-0.46426
μ [Debye]			4.15858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72073405	Eh
Final Single Point Energy	-2950.74443771
CPCM Dielectric	-0.03462601	Eh
Nuclear Repulsion	3381.40913888	Eh
Dispersion correction	-0.023703658	Eh

Report data

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