Temephos_CONF100_octanol

Title:	Temephos_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392609
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_CONF100_octanol
S	0.008492	-3.978183	-0.235302
S	-3.777331	0.984969	3.038195
S	2.822120	2.048541	-1.812403
P	-4.384551	1.168069	1.229887
P	4.415361	1.373333	-0.990524
O	-4.499552	-0.191100	0.360075
O	4.542685	-0.235137	-0.880484
O	-3.504552	2.070234	0.259177
O	-5.844570	1.761007	1.008970
O	5.804872	1.725686	-1.682651
O	4.698764	1.788856	0.519480
C	-1.336019	-2.833470	-0.062377
C	1.359486	-2.842397	-0.413385
C	-3.438879	-1.062766	0.233165
C	3.469532	-1.077115	-0.709874
C	-1.518945	-1.805667	-0.984171
C	1.595614	-1.865214	0.550152
C	-2.229118	-2.981565	0.991659
C	2.200923	-2.940451	-1.514231
C	-2.560696	-0.908528	-0.829977
C	2.643331	-0.974065	0.401195
C	-3.289995	-2.098197	1.139175
C	3.261104	-2.057304	-1.663889
C	-2.851137	3.256060	0.723840
C	-6.943565	1.365974	1.836882
C	5.952944	1.667632	-3.105539
C	4.525599	3.144705	0.948937
H	-0.841062	-1.691289	-1.820312
H	0.956196	-1.788167	1.420163
H	-2.094286	-3.775363	1.714937
H	2.023833	-3.692077	-2.272441
H	-2.699581	-0.107879	-1.544666
H	2.820083	-0.221072	1.158410
H	-3.985125	-2.213079	1.960194
H	3.911513	-2.125044	-2.526535
H	-2.170533	3.032131	1.544793
H	-3.574919	4.005932	1.043455
H	-2.283221	3.644111	-0.117863
H	-7.169666	0.306323	1.714341
H	-6.739879	1.574997	2.887113
H	-7.800242	1.952256	1.514400
H	5.288958	2.378403	-3.597492
H	6.984937	1.932583	-3.320729
H	5.756055	0.664339	-3.485298
H	5.204769	3.816558	0.423404
H	3.497864	3.475208	0.797908
H	4.756140	3.164914	2.010865

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	1.773953
S1	C12	1.774255
S2	P4	1.916304
S3	P5	1.915674
P4	O8	1.590779
P4	O9	1.591237
P4	O6	1.617757
P5	O11	1.591568
P5	O10	1.591833
P5	O7	1.617249
O6	C14	1.378744
O7	C15	1.374661
O8	C24	1.431449
O9	C25	1.431530
O10	C26	1.431749
O11	C27	1.432741
C12	C16	1.392676
C12	C18	1.389442
C13	C17	1.392497
C13	C19	1.389062
C14	C22	1.383885
C14	C20	1.387539
C15	C21	1.388417
C15	C23	1.383603
C16	H28	1.082469
C16	C20	1.383430
C17	C21	1.383490
C17	H29	1.082456
C18	C22	1.388366
C18	H30	1.082324
C19	C23	1.387923
C19	H31	1.082213
C20	H32	1.082178
C21	H33	1.082411
C22	H34	1.081885
C23	H35	1.082487
C24	H38	1.087003
C24	H37	1.090102
C24	H36	1.089647
C25	H39	1.090412
C25	H40	1.090029
C25	H41	1.087022
C26	H44	1.090678
C26	H43	1.086975
C26	H42	1.089996
C27	H46	1.090083
C27	H45	1.090341
C27	H47	1.086853

Solvation input


CPCM Dielectric	-0.03011530Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73641337	Eh
Nuclear Repulsion	3374.48839091	Eh
Electronic Energy	-6325.22480429	Eh
One Electron Energy	-10780.87577458	Eh
Two Electron Energy	4455.65097029	Eh
Potential Energy	-5893.30237531	Eh
Kinetic Energy	2942.56596193	Eh
Virial Ratio	2.00277664
Dispersion correction	-0.023672216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68325	-1.19313	0.49013
y	11.11428	-9.74525	1.36903
z	-0.80423	0.36334	-0.44089
μ [Debye]			3.86225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73641337	Eh
Final Single Point Energy	-2950.76008559
CPCM Dielectric	-0.0301153	Eh
Nuclear Repulsion	3374.48839091	Eh
Dispersion correction	-0.023672216	Eh

Report data

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