Temephos_CONF464_octanol

Title:	Temephos_CONF464_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392446
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_CONF464_octanol
S	-0.131096	-3.178912	0.208996
S	-4.212290	2.714278	0.707710
S	5.136324	0.574545	-2.774654
P	-5.460478	1.266898	0.761968
P	5.650675	0.691774	-0.933530
O	-5.129841	-0.043732	-0.127136
O	4.478264	0.524399	0.165685
O	-6.888112	1.665712	0.191665
O	-5.697176	0.580903	2.185214
O	6.697438	-0.371541	-0.378049
O	6.291323	2.065989	-0.451940
C	-1.575933	-2.162366	0.130337
C	1.202498	-2.018009	0.150365
C	-3.939871	-0.729996	-0.012817
C	3.420839	-0.347758	0.113401
C	-2.602856	-2.413735	1.032722
C	1.135409	-0.752341	0.725839
C	-1.745412	-1.190841	-0.853446
C	2.393382	-2.438904	-0.431423
C	-3.794079	-1.706818	0.957088
C	2.234088	0.087859	0.686280
C	-2.919078	-0.459061	-0.912833
C	3.510422	-1.616518	-0.437363
C	-7.986168	0.743528	0.128686
C	-5.725805	1.357396	3.387928
C	7.892300	-0.679317	-1.105382
C	5.862103	3.320840	-0.990772
H	-2.480084	-3.162801	1.804417
H	0.226487	-0.406049	1.200040
H	-0.961787	-0.994608	-1.573931
H	2.464971	-3.418814	-0.886643
H	-4.595556	-1.923298	1.650502
H	2.175327	1.077855	1.120521
H	-3.050418	0.298943	-1.673963
H	4.429167	-1.984695	-0.873834
H	-8.114212	0.198742	1.064033
H	-7.852536	0.037505	-0.690235
H	-8.877648	1.337591	-0.055881
H	-4.761334	1.831711	3.567956
H	-6.504282	2.119972	3.353333
H	-5.943053	0.665040	4.197492
H	8.527629	0.200052	-1.215244
H	8.422308	-1.430466	-0.525342
H	7.659966	-1.084705	-2.090398
H	6.433982	4.088245	-0.475169
H	6.065857	3.377483	-2.059697
H	4.799354	3.489166	-0.814217

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	1.769069
S1	C12	1.768363
S2	P4	1.912021
S3	P5	1.915212
P4	O9	1.597574
P4	O8	1.588218
P4	O6	1.617893
P5	O7	1.615808
P5	O11	1.590857
P5	O10	1.592140
O6	C14	1.378425
O7	C15	1.371692
O8	C24	1.435311
O9	C25	1.431881
O10	C26	1.432283
O11	C27	1.431510
C12	C16	1.389984
C12	C18	1.392987
C13	C19	1.390624
C13	C17	1.391972
C14	C20	1.384252
C14	C22	1.387607
C15	C21	1.387923
C15	C23	1.386044
C16	H28	1.082444
C16	C20	1.387251
C17	H29	1.082092
C17	C21	1.383689
C18	C22	1.384385
C18	H30	1.082439
C19	C23	1.387131
C19	H31	1.082854
C20	H32	1.081689
C21	H33	1.082640
C22	H34	1.082192
C23	H35	1.081736
C24	H36	1.089982
C24	H38	1.087066
C24	H37	1.089476
C25	H39	1.089766
C25	H40	1.090296
C25	H41	1.087174
C26	H44	1.090218
C26	H43	1.087005
C26	H42	1.090414
C27	H47	1.090386
C27	H46	1.089644
C27	H45	1.087107

Solvation input


CPCM Dielectric	-0.03224160Eh
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	-2950.73566165	Eh
Nuclear Repulsion	3263.84438343	Eh
Electronic Energy	-6214.58004508	Eh
One Electron Energy	-10559.39328224	Eh
Two Electron Energy	4344.81323716	Eh
Potential Energy	-5893.27937757	Eh
Kinetic Energy	2942.54371593	Eh
Virial Ratio	2.00278397
Dispersion correction	-0.023165744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78361	1.06554	-0.71808
y	2.10397	-2.44552	-0.34155
z	5.07467	-3.77937	1.29531
μ [Debye]			3.86329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73566165	Eh
Final Single Point Energy	-2950.75882739
CPCM Dielectric	-0.0322416	Eh
Nuclear Repulsion	3263.84438343	Eh
Dispersion correction	-0.023165744	Eh

Report data

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