Temephos_CONF779_octanol

Title:	Temephos_CONF779_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392292
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_CONF779_octanol
S	-0.049626	-3.381806	-0.349466
S	-3.676387	2.284314	1.117556
S	4.457313	1.187778	-2.884648
P	-5.169185	1.096841	0.934653
P	5.331100	0.938645	-1.201577
O	-4.907085	-0.453670	1.319448
O	4.362417	0.540715	0.041546
O	-5.798507	0.931773	-0.517799
O	-6.457156	1.401996	1.818857
O	6.458161	-0.177392	-1.256759
O	6.097217	2.172760	-0.548451
C	-1.481092	-2.470640	0.153169
C	1.234848	-2.169190	-0.227114
C	-3.764405	-1.112432	0.918678
C	3.335467	-0.368632	-0.084642
C	-1.554877	-1.884328	1.415048
C	2.515820	-2.609612	0.090615
C	-2.565415	-2.386293	-0.710268
C	1.016979	-0.817982	-0.481781
C	-2.689362	-1.188236	1.793111
C	3.572152	-1.712453	0.148767
C	-3.717335	-1.712392	-0.326897
C	2.064254	0.084171	-0.400608
C	-5.994180	2.060936	-1.378986
C	-6.339561	1.780567	3.195743
C	7.307950	-0.477518	-0.138099
C	5.432202	3.418061	-0.312586
H	-0.722274	-1.956230	2.102996
H	2.700456	-3.655504	0.301917
H	-2.517636	-2.837924	-1.692414
H	0.031165	-0.455303	-0.742039
H	-2.745089	-0.724065	2.769087
H	4.564590	-2.062899	0.403123
H	-4.562143	-1.657553	-1.000624
H	1.888504	1.135723	-0.585080
H	-6.319047	1.665531	-2.337885
H	-5.066637	2.617223	-1.514972
H	-6.763339	2.724927	-0.984355
H	-5.962601	0.953344	3.798109
H	-5.683356	2.643304	3.312544
H	-7.339475	2.042060	3.532369
H	8.135394	0.229127	-0.090537
H	6.767215	-0.467655	0.808121
H	7.701066	-1.477035	-0.306103
H	4.729056	3.334131	0.516132
H	6.201721	4.141614	-0.056091
H	4.904305	3.759390	-1.203990

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	1.770672
S1	C12	1.769735
S2	P4	1.916244
S3	P5	1.912668
P4	O8	1.591512
P4	O9	1.591793
P4	O6	1.618903
P5	O10	1.587089
P5	O11	1.592655
P5	O7	1.625438
O6	C14	1.378514
O7	C15	1.377484
O8	C24	1.433506
O9	C25	1.432815
O10	C26	1.436530
O11	C27	1.431311
C12	C18	1.388666
C12	C16	1.393393
C13	C19	1.392151
C13	C17	1.391335
C14	C20	1.387839
C14	C22	1.383338
C15	C21	1.384325
C15	C23	1.385946
C16	C20	1.383666
C16	H28	1.082437
C17	C21	1.387124
C17	H29	1.082880
C18	H30	1.082065
C18	C22	1.388537
C19	H31	1.082174
C19	C23	1.384649
C20	H32	1.082169
C21	H33	1.082794
C22	H34	1.081950
C23	H35	1.081979
C24	H37	1.090084
C24	H38	1.090057
C24	H36	1.086909
C25	H40	1.090212
C25	H39	1.090524
C25	H41	1.086979
C26	H44	1.087106
C26	H43	1.089873
C26	H42	1.089162
C27	H46	1.086958
C27	H45	1.090061
C27	H47	1.090771

Solvation input


CPCM Dielectric	-0.03340400Eh
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	-2950.73671245	Eh
Nuclear Repulsion	3302.64337492	Eh
Electronic Energy	-6253.38008737	Eh
One Electron Energy	-10636.97538254	Eh
Two Electron Energy	4383.59529516	Eh
Potential Energy	-5893.27841024	Eh
Kinetic Energy	2942.54169779	Eh
Virial Ratio	2.00278501
Dispersion correction	-0.023879716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40404	-0.06726	-0.47130
y	7.30033	-6.63280	0.66753
z	7.32449	-5.20706	2.11743
μ [Debye]			5.76894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73671245	Eh
Final Single Point Energy	-2950.76059217
CPCM Dielectric	-0.033404	Eh
Nuclear Repulsion	3302.64337492	Eh
Dispersion correction	-0.023879716	Eh

Report data

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