Temephos_CONF99_octanol

Title:	Temephos_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392246
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_CONF99_octanol
S	0.142708	-3.875139	0.406493
S	-3.988376	1.173201	2.836550
S	2.883847	1.978495	-1.911946
P	-4.595812	1.105885	1.020313
P	4.514418	1.365638	-1.115543
O	-4.613244	-0.354401	0.322427
O	4.623983	-0.222364	-0.827495
O	-3.767930	1.932028	-0.057156
O	-6.086234	1.578379	0.727546
O	5.859323	1.611889	-1.929265
O	4.901820	1.936946	0.318532
C	-1.259885	-2.791588	0.369892
C	1.457283	-2.744816	0.039822
C	-3.492980	-1.159698	0.341606
C	3.553628	-1.030432	-0.529521
C	-2.215200	-2.897966	1.374002
C	2.302841	-3.008175	-1.030266
C	-1.444477	-1.877688	-0.664373
C	1.678735	-1.622230	0.833240
C	-3.339489	-2.085068	1.358669
C	3.355978	-2.151486	-1.316333
C	-2.552838	-1.048737	-0.672757
C	2.720107	-0.757527	0.546803
C	-3.251231	3.236774	0.224240
C	-7.163250	1.263984	1.615419
C	5.933218	1.350653	-3.334276
C	4.820955	3.338806	0.600517
H	-2.081032	-3.602493	2.184700
H	2.135971	-3.873772	-1.658008
H	-0.719196	-1.798240	-1.464083
H	1.034809	-1.413916	1.677936
H	-4.082069	-2.165828	2.141405
H	4.011798	-2.351133	-2.154062
H	-2.691392	-0.337266	-1.476324
H	2.888463	0.106395	1.176816
H	-2.573097	3.215821	1.077099
H	-4.055347	3.947723	0.414971
H	-2.703048	3.548452	-0.661316
H	-7.344666	0.189466	1.650284
H	-6.963332	1.632536	2.621441
H	-8.045251	1.761525	1.219998
H	5.768170	0.294197	-3.549571
H	5.208200	1.950883	-3.884247
H	6.937282	1.624244	-3.648386
H	3.820682	3.723441	0.400039
H	5.043935	3.456147	1.657836
H	5.550650	3.899952	0.016286

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	1.772057
S1	C12	1.772763
S2	P4	1.916306
S3	P5	1.915362
P4	O8	1.590233
P4	O9	1.590698
P4	O6	1.618575
P5	O11	1.591554
P5	O10	1.591085
P5	O7	1.617630
O6	C14	1.379805
O7	C15	1.373835
O8	C24	1.431266
O9	C25	1.430778
O10	C26	1.431000
O11	C27	1.432224
C12	C16	1.390029
C12	C18	1.392477
C13	C19	1.392391
C13	C17	1.389034
C14	C20	1.383577
C14	C22	1.387484
C15	C23	1.388419
C15	C21	1.383799
C16	H28	1.082400
C16	C20	1.387467
C17	C21	1.387389
C17	H29	1.082203
C18	C22	1.384086
C18	H30	1.082534
C19	C23	1.383551
C19	H31	1.082380
C20	H32	1.081953
C21	H33	1.082473
C22	H34	1.082177
C23	H35	1.082415
C24	H38	1.087133
C24	H37	1.090151
C24	H36	1.089804
C25	H39	1.090283
C25	H40	1.089898
C25	H41	1.087120
C26	H42	1.090730
C26	H44	1.087043
C26	H43	1.090135
C27	H45	1.090267
C27	H47	1.090259
C27	H46	1.086928

Solvation input


CPCM Dielectric	-0.03025570Eh
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	-2950.73650567	Eh
Nuclear Repulsion	3357.04538628	Eh
Electronic Energy	-6307.78189196	Eh
One Electron Energy	-10746.04849422	Eh
Two Electron Energy	4438.26660226	Eh
Potential Energy	-5893.30617250	Eh
Kinetic Energy	2942.56966683	Eh
Virial Ratio	2.00277541
Dispersion correction	-0.023508987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34056	-0.84962	0.49093
y	10.75325	-9.46632	1.28693
z	-2.50750	1.82238	-0.68512
μ [Debye]			3.91023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73650567	Eh
Final Single Point Energy	-2950.76001466
CPCM Dielectric	-0.0302557	Eh
Nuclear Repulsion	3357.04538628	Eh
Dispersion correction	-0.023508987	Eh

Report data

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