Temephos_CONF511_octanol

Title:	Temephos_CONF511_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392418
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_CONF511_octanol
S	-0.114794	-3.449428	0.007083
S	-4.732939	1.737989	-1.230564
S	3.773824	2.119411	-0.701192
P	-5.264629	1.143964	0.512692
P	5.267059	0.962143	-0.391036
O	-4.088038	0.675152	1.519630
O	5.022345	-0.611628	-0.681785
O	-6.321116	-0.053489	0.534838
O	-5.898166	2.201462	1.515389
O	6.582402	1.217591	-1.250014
O	5.862128	0.895000	1.083920
C	-1.254693	-2.168368	0.452124
C	1.407513	-2.565951	-0.181246
C	-3.161532	-0.274222	1.135931
C	3.812986	-1.237391	-0.494035
C	-2.405905	-2.545279	1.140058
C	1.991186	-2.466747	-1.438290
C	-1.067671	-0.831976	0.112631
C	2.048174	-2.010306	0.923092
C	-3.366152	-1.602330	1.472559
C	3.198422	-1.802340	-1.597713
C	-2.015660	0.116393	0.461929
C	3.246753	-1.335583	0.769883
C	-6.510441	-0.940155	-0.572738
C	-6.904496	3.110882	1.060623
C	6.500985	1.495061	-2.652103
C	6.044390	2.088084	1.856566
H	-2.560548	-3.577730	1.428616
H	1.500196	-2.894357	-2.302558
H	-0.183305	-0.513924	-0.423701
H	1.609473	-2.097184	1.908704
H	-4.255532	-1.900684	2.013206
H	3.653776	-1.719409	-2.576320
H	-1.857202	1.156284	0.209015
H	3.742673	-0.911886	1.633726
H	-6.798615	-0.393658	-1.469891
H	-7.316330	-1.614159	-0.291586
H	-5.613540	-1.524120	-0.777962
H	-7.792759	2.582180	0.713728
H	-7.169859	3.729348	1.913895
H	-6.526113	3.746734	0.260521
H	5.999013	0.690128	-3.190036
H	5.979004	2.434238	-2.834631
H	7.523590	1.577326	-3.011263
H	5.096146	2.603817	2.009028
H	6.441032	1.775610	2.819190
H	6.754176	2.764415	1.380043

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	1.770146
S1	C12	1.771594
S2	P4	1.916899
S3	P5	1.914476
P4	O8	1.597044
P4	O9	1.589048
P4	O6	1.618047
P5	O11	1.591889
P5	O10	1.591611
P5	O7	1.619004
O6	C14	1.380923
O7	C15	1.374547
O8	C24	1.431344
O9	C25	1.430579
O10	C26	1.431598
O11	C27	1.433056
C12	C18	1.391466
C12	C16	1.393056
C13	C19	1.392390
C13	C17	1.389487
C14	C22	1.385598
C14	C20	1.385301
C15	C23	1.388434
C15	C21	1.383821
C16	H28	1.083114
C16	C20	1.386284
C17	C21	1.387181
C17	H29	1.082072
C18	H30	1.082087
C18	C22	1.385675
C19	C23	1.383949
C19	H31	1.082330
C20	H32	1.082733
C21	H33	1.082542
C22	H34	1.081872
C23	H35	1.082442
C24	H38	1.089754
C24	H36	1.089306
C24	H37	1.087559
C25	H40	1.086734
C25	H39	1.090355
C25	H41	1.089791
C26	H42	1.090534
C26	H44	1.086961
C26	H43	1.089878
C27	H47	1.090089
C27	H46	1.087019
C27	H45	1.090134

Solvation input


CPCM Dielectric	-0.03125391Eh
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	-2950.73527480	Eh
Nuclear Repulsion	3304.47682387	Eh
Electronic Energy	-6255.21209868	Eh
One Electron Energy	-10640.75707200	Eh
Two Electron Energy	4385.54497333	Eh
Potential Energy	-5893.28904673	Eh
Kinetic Energy	2942.55377192	Eh
Virial Ratio	2.00278041
Dispersion correction	-0.023758343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66233	1.92050	0.25817
y	3.80256	-3.94601	-0.14345
z	-1.09013	1.13088	0.04075
μ [Debye]			0.75783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7352748	Eh
Final Single Point Energy	-2950.75903315
CPCM Dielectric	-0.03125391	Eh
Nuclear Repulsion	3304.47682387	Eh
Dispersion correction	-0.023758343	Eh

Report data

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