Temephos_CONF79_octanol

Title:	Temephos_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392287
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_CONF79_octanol
S	-0.048574	-2.563008	-0.384855
S	-6.714757	-0.751101	-0.769481
S	6.879794	-1.137908	0.125032
P	-6.226105	0.651210	0.439475
P	6.224272	0.619474	-0.257261
O	-4.658418	1.029948	0.512504
O	4.697194	0.925013	0.173567
O	-6.538979	0.434757	1.984927
O	-6.859548	2.090126	0.189894
O	6.964817	1.841587	0.442113
O	6.185388	1.092012	-1.776713
C	-1.406215	-1.459295	-0.099049
C	1.349700	-1.483596	-0.231675
C	-3.613915	0.161974	0.308771
C	3.623813	0.086501	0.007014
C	-2.395433	-1.835804	0.801410
C	1.545057	-0.702620	0.904642
C	-1.532575	-0.261853	-0.798516
C	2.303034	-1.471016	-1.241367
C	-3.507336	-1.030648	1.004559
C	2.675905	0.084841	1.022175
C	-2.632696	0.551547	-0.591700
C	3.446227	-0.692136	-1.125762
C	-7.828228	-0.013444	2.415453
C	-6.934185	2.646564	-1.125802
C	7.447408	1.758456	1.786055
C	7.295814	0.869596	-2.651939
H	-2.301603	-2.757372	1.361182
H	0.816585	-0.708298	1.705458
H	-0.774867	0.039038	-1.510813
H	2.157483	-2.062512	-2.136004
H	-4.260365	-1.326404	1.723649
H	2.828253	0.694122	1.903992
H	-2.733669	1.483823	-1.132938
H	4.161801	-0.684611	-1.937036
H	-8.597338	0.727105	2.193005
H	-7.766798	-0.150379	3.492242
H	-8.092192	-0.962375	1.947397
H	-7.544049	2.024985	-1.781767
H	-7.399578	3.624048	-1.024295
H	-5.942015	2.769388	-1.562686
H	6.630022	1.610883	2.492682
H	8.171478	0.950897	1.894382
H	7.934290	2.707247	1.998314
H	8.180934	1.409355	-2.313146
H	7.526617	-0.192989	-2.732722
H	7.001290	1.246589	-3.628356

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	1.773066
S1	C12	1.772867
S2	P4	1.914897
S3	P5	1.914223
P4	O8	1.591592
P4	O6	1.614441
P4	O9	1.591861
P5	O10	1.590940
P5	O11	1.591709
P5	O7	1.615839
O6	C14	1.373271
O7	C15	1.372220
O8	C24	1.431223
O9	C25	1.430472
O10	C26	1.430379
O11	C27	1.431271
C12	C18	1.392511
C12	C16	1.389654
C13	C17	1.392589
C13	C19	1.388698
C14	C22	1.387590
C14	C20	1.384856
C15	C21	1.388915
C15	C23	1.385999
C16	C20	1.387759
C16	H28	1.082329
C17	C21	1.383013
C17	H29	1.082594
C18	H30	1.082600
C18	C22	1.383712
C19	C23	1.388131
C19	H31	1.082325
C20	H32	1.082412
C21	H33	1.082605
C22	H34	1.082715
C23	H35	1.081789
C24	H37	1.087198
C24	H38	1.090515
C24	H36	1.090608
C25	H41	1.091034
C25	H40	1.087368
C25	H39	1.090222
C26	H44	1.087342
C26	H43	1.090029
C26	H42	1.090513
C27	H47	1.087317
C27	H45	1.090669
C27	H46	1.090359

Solvation input


CPCM Dielectric	-0.03161727Eh
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	-2950.73641081	Eh
Nuclear Repulsion	3216.18230241	Eh
Electronic Energy	-6166.91871322	Eh
One Electron Energy	-10463.96264052	Eh
Two Electron Energy	4297.04392730	Eh
Potential Energy	-5893.28770590	Eh
Kinetic Energy	2942.55129510	Eh
Virial Ratio	2.00278164
Dispersion correction	-0.022785812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05154	0.03947	0.09101
y	9.18263	-6.99815	2.18448
z	0.68715	-0.40437	0.28278
μ [Debye]			5.60361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73641081	Eh
Final Single Point Energy	-2950.75919662
CPCM Dielectric	-0.03161727	Eh
Nuclear Repulsion	3216.18230241	Eh
Dispersion correction	-0.022785812	Eh

Report data

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