Temephos_CONF788_gas

Title:	Temephos_CONF788_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392626
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_CONF788_gas
S	-0.068057	-3.120577	-0.901611
S	-6.688141	-0.700197	0.047332
S	4.933738	1.668937	-2.089531
P	-5.604277	0.713175	0.714006
P	5.401735	1.105036	-0.323728
O	-4.227375	0.337571	1.477489
O	5.112337	-0.439263	0.048850
O	-6.312972	1.584275	1.843145
O	-5.031964	1.757809	-0.365921
O	6.939564	1.212503	0.085223
O	4.684829	1.841153	0.895768
C	-1.273726	-2.045542	-0.183133
C	1.443067	-2.254014	-0.600772
C	-3.268705	-0.456004	0.891516
C	3.885944	-1.020368	-0.182496
C	-1.240423	-0.665632	-0.362410
C	1.758778	-1.733624	0.651330
C	-2.319794	-2.619389	0.529770
C	2.365563	-2.156480	-1.635183
C	-2.230326	0.131418	0.184307
C	2.970186	-1.098284	0.856264
C	-3.329467	-1.828367	1.054537
C	3.594053	-1.548357	-1.427381
C	-5.654086	2.646120	2.526980
C	-5.739668	2.052872	-1.564298
C	7.966407	0.823415	-0.819438
C	4.467548	3.247027	0.880858
H	-0.436240	-0.209908	-0.924695
H	1.051520	-1.815910	1.465954
H	-2.345220	-3.690374	0.681821
H	2.119352	-2.545227	-2.614421
H	-2.201034	1.205090	0.057417
H	3.217666	-0.684794	1.824658
H	-4.148522	-2.271999	1.603692
H	4.310150	-1.467646	-2.233291
H	-5.168207	3.337349	1.836604
H	-4.913913	2.262859	3.229178
H	-6.421153	3.183707	3.079116
H	-6.610847	2.678553	-1.365305
H	-5.052083	2.595558	-2.208372
H	-6.065636	1.141479	-2.064934
H	7.826853	1.284114	-1.798381
H	8.906948	1.160697	-0.391359
H	7.996955	-0.260972	-0.934020
H	3.789662	3.468586	1.701223
H	5.402056	3.787909	1.034877
H	4.017626	3.567796	-0.059432

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	1.767748
S1	C12	1.767922
S2	P4	1.901798
S3	P5	1.911823
P4	O8	1.592488
P4	O9	1.607807
P4	O6	1.618593
P5	O11	1.594676
P5	O10	1.594901
P5	O7	1.614752
O6	C14	1.375563
O7	C15	1.376679
O8	C24	1.424527
O9	C25	1.422679
O10	C26	1.422746
O11	C27	1.422644
C12	C18	1.389888
C12	C16	1.391906
C13	C19	1.389431
C13	C17	1.392206
C14	C22	1.383347
C14	C20	1.386881
C15	C21	1.386977
C15	C23	1.383370
C16	H28	1.081924
C16	C20	1.383509
C17	C21	1.383172
C17	H29	1.081941
C18	C22	1.385834
C18	H30	1.082024
C19	C23	1.386428
C19	H31	1.081966
C20	H32	1.081541
C21	H33	1.081669
C22	H34	1.081310
C23	H35	1.081111
C24	H36	1.091098
C24	H37	1.089875
C24	H38	1.087311
C25	H40	1.087250
C25	H39	1.090884
C25	H41	1.089738
C26	H44	1.090852
C26	H42	1.090893
C26	H43	1.087027
C27	H47	1.090627
C27	H45	1.087022
C27	H46	1.090679

Total SCF energy

	Value	Units
Total Energy	-2950.70967856	Eh
Nuclear Repulsion	3288.13090665	Eh
Electronic Energy	-6238.84058522	Eh
One Electron Energy	-10606.68067075	Eh
Two Electron Energy	4367.84008554	Eh
Potential Energy	-5893.35319857	Eh
Kinetic Energy	2942.64352001	Eh
Virial Ratio	2.00274113
Dispersion correction	-0.023217576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19970	-4.09046	1.10924
y	14.13286	-12.39422	1.73864
z	1.85152	-1.28533	0.56619
μ [Debye]			5.43603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70967856	Eh
Final Single Point Energy	-2950.73289614
Nuclear Repulsion	3288.13090665	Eh
Dispersion correction	-0.023217576	Eh

Report data

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