Temephos_CONF621_octanol

Title:	Temephos_CONF621_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392358
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_CONF621_octanol
S	-0.068987	-2.723872	-0.680077
S	-6.659771	-0.888611	0.291424
S	6.816215	-1.111860	-0.886611
P	-5.978236	0.900609	0.274888
P	6.063092	0.475568	-0.131206
O	-4.406269	1.074103	0.612858
O	4.775385	0.312153	0.830695
O	-6.607707	1.936098	1.307796
O	-6.058875	1.710730	-1.093396
O	7.067381	1.225323	0.844018
O	5.493926	1.559647	-1.159950
C	-1.370127	-1.585898	-0.296913
C	1.358780	-1.779185	-0.225438
C	-3.434675	0.163476	0.280175
C	3.654113	-0.390003	0.443927
C	-2.246423	-1.185884	-1.296681
C	1.463339	-0.421356	-0.514574
C	-1.541729	-1.111691	1.001266
C	2.414380	-2.434207	0.398777
C	-3.287307	-0.313442	-1.012117
C	2.607936	0.278231	-0.173046
C	-2.569316	-0.232835	1.289985
C	3.571937	-1.742954	0.723264
C	-7.008104	1.521855	2.619022
C	-7.261682	1.704160	-1.871911
C	6.695938	2.388680	1.599839
C	6.222221	1.902677	-2.343672
H	-2.115868	-1.540970	-2.310591
H	0.652129	0.101749	-1.004277
H	-0.872884	-1.425668	1.792253
H	2.338229	-3.485796	0.644544
H	-3.947336	0.005394	-1.808057
H	2.679698	1.337562	-0.382654
H	-2.703772	0.141090	2.297008
H	4.389714	-2.251127	1.216762
H	-7.805897	0.781031	2.567995
H	-7.376048	2.411096	3.124510
H	-6.168604	1.113057	3.182323
H	-7.516447	0.693072	-2.190214
H	-8.096600	2.131062	-1.315540
H	-7.066682	2.317329	-2.747916
H	6.110246	3.093237	1.009019
H	6.134581	2.103828	2.489042
H	7.621949	2.871058	1.903036
H	7.198667	2.323730	-2.101911
H	6.352009	1.033361	-2.988370
H	5.631693	2.652221	-2.864545

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	1.771341
S1	C12	1.770527
S2	P4	1.914699
S3	P5	1.912527
P4	O6	1.617221
P4	O9	1.592168
P4	O8	1.592285
P5	O10	1.588015
P5	O11	1.599216
P5	O7	1.615595
O6	C14	1.372558
O7	C15	1.378355
O8	C24	1.432211
O9	C25	1.432785
O10	C26	1.436188
O11	C27	1.431531
C12	C16	1.388323
C12	C18	1.392691
C13	C19	1.390320
C13	C17	1.392204
C14	C22	1.387669
C14	C20	1.385347
C15	C23	1.383929
C15	C21	1.386246
C16	H28	1.082194
C16	C20	1.387650
C17	C21	1.384256
C17	H29	1.082363
C18	C22	1.382636
C18	H30	1.082403
C19	C23	1.386745
C19	H31	1.082608
C20	H32	1.082042
C21	H33	1.082251
C22	H34	1.082587
C23	H35	1.081915
C24	H38	1.090497
C24	H37	1.087037
C24	H36	1.089907
C25	H39	1.090193
C25	H41	1.086916
C25	H40	1.090359
C26	H44	1.087250
C26	H42	1.090185
C26	H43	1.089470
C27	H45	1.090496
C27	H46	1.090042
C27	H47	1.087128

Solvation input


CPCM Dielectric	-0.03309253Eh
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	-2950.73583747	Eh
Nuclear Repulsion	3243.93711267	Eh
Electronic Energy	-6194.67295014	Eh
One Electron Energy	-10519.34567173	Eh
Two Electron Energy	4324.67272159	Eh
Potential Energy	-5893.30823524	Eh
Kinetic Energy	2942.57239776	Eh
Virial Ratio	2.00277425
Dispersion correction	-0.023322800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.21824	3.11336	-1.10487
y	14.63735	-11.37459	3.26276
z	0.66309	-0.23292	0.43017
μ [Debye]			8.82388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73583747	Eh
Final Single Point Energy	-2950.75916027
CPCM Dielectric	-0.03309253	Eh
Nuclear Repulsion	3243.93711267	Eh
Dispersion correction	-0.023322800	Eh

Report data

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