Temephos_CONF40_octanol

Title:	Temephos_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392459
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_CONF40_octanol
S	-0.006365	-3.029076	-0.084178
S	-5.376769	1.072025	-1.821263
S	5.196642	1.215882	1.783511
P	-5.881284	0.812314	0.007985
P	5.853687	0.830565	0.026444
O	-4.701606	0.391419	1.030606
O	4.767042	0.320792	-1.057180
O	-6.949306	-0.321662	0.332834
O	-6.498371	2.063842	0.774717
O	6.530785	2.033531	-0.767459
O	6.953540	-0.310578	-0.127558
C	-1.367469	-1.937440	0.205625
C	1.377750	-1.954869	-0.323568
C	-3.620935	-0.397699	0.717585
C	3.662291	-0.444363	-0.768989
C	-2.613584	-2.330390	-0.270864
C	1.309986	-0.790738	-1.084947
C	-1.261456	-0.768070	0.953871
C	2.600926	-2.355801	0.202668
C	-3.744953	-1.574290	-0.003734
C	2.445226	-0.024731	-1.286745
C	-2.381629	0.010892	1.189570
C	3.748953	-1.613658	-0.031193
C	-8.141483	-0.460087	-0.447954
C	-5.951443	3.376419	0.603129
C	5.994439	3.359329	-0.699066
C	8.091357	-0.346603	0.741487
H	-2.715301	-3.233605	-0.859185
H	0.372345	-0.468120	-1.518770
H	-0.306631	-0.451092	1.352797
H	2.670474	-3.254587	0.802141
H	-4.705597	-1.918358	-0.363383
H	2.388311	0.888674	-1.865007
H	-2.293577	0.928919	1.756618
H	4.694176	-1.960973	0.365003
H	-8.692886	-1.294847	-0.022708
H	-7.904091	-0.678588	-1.489072
H	-8.757904	0.437630	-0.394659
H	-4.922234	3.426072	0.960096
H	-5.988012	3.683822	-0.442097
H	-6.566469	4.048964	1.195396
H	6.644585	3.987332	-1.302710
H	4.982797	3.399358	-1.104142
H	5.989284	3.728318	0.326497
H	7.786690	-0.469328	1.781022
H	8.685554	-1.204958	0.438704
H	8.694554	0.556472	0.643233

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	1.768333
S1	C12	1.768689
S2	P4	1.915237
S3	P5	1.915062
P4	O8	1.591257
P4	O9	1.592167
P4	O6	1.616956
P5	O11	1.592357
P5	O10	1.592442
P5	O7	1.617067
O6	C14	1.374241
O7	C15	1.374406
O8	C24	1.431809
O9	C25	1.432282
O10	C26	1.431812
O11	C27	1.432189
C12	C18	1.392314
C12	C16	1.390775
C13	C19	1.390622
C13	C17	1.392656
C14	C20	1.385658
C14	C22	1.387658
C15	C23	1.385317
C15	C21	1.387591
C16	H28	1.082712
C16	C20	1.386738
C17	H29	1.082338
C17	C21	1.384290
C18	H30	1.082270
C18	C22	1.384602
C19	H31	1.082599
C19	C23	1.386879
C20	H32	1.081927
C21	H33	1.082559
C22	H34	1.082622
C23	H35	1.082149
C24	H36	1.087062
C24	H37	1.089965
C24	H38	1.090280
C25	H40	1.090106
C25	H41	1.086901
C25	H39	1.090487
C26	H44	1.089935
C26	H42	1.086952
C26	H43	1.090462
C27	H45	1.090191
C27	H46	1.086978
C27	H47	1.090433

Solvation input


CPCM Dielectric	-0.03115392Eh
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	-2950.73609473	Eh
Nuclear Repulsion	3245.95449882	Eh
Electronic Energy	-6196.69059355	Eh
One Electron Energy	-10523.52808224	Eh
Two Electron Energy	4326.83748869	Eh
Potential Energy	-5893.27064396	Eh
Kinetic Energy	2942.53454923	Eh
Virial Ratio	2.00278724
Dispersion correction	-0.022796580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20671	-0.12714	0.07957
y	7.95416	-6.81675	1.13742
z	0.33740	-0.28643	0.05097
μ [Debye]			2.90104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73609473	Eh
Final Single Point Energy	-2950.75889131
CPCM Dielectric	-0.03115392	Eh
Nuclear Repulsion	3245.95449882	Eh
Dispersion correction	-0.022796580	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License