Temephos_CONF496_octanol

Title:	Temephos_CONF496_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392427
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_CONF496_octanol
S	-0.137962	-3.243097	-0.015772
S	-4.034796	2.536112	-0.222220
S	6.230135	-0.899956	-1.549163
P	-5.320786	1.431558	0.660278
P	5.506362	0.685110	-0.751094
O	-5.162350	-0.164637	0.386411
O	4.449621	0.466646	0.451782
O	-6.860979	1.608700	0.299826
O	-5.324694	1.606879	2.238060
O	6.535312	1.681355	-0.058555
O	4.675540	1.667475	-1.687535
C	-1.587703	-2.236005	0.098166
C	1.182388	-2.074990	0.139177
C	-3.953112	-0.809204	0.303985
C	3.371210	-0.385616	0.319068
C	-1.873161	-1.515768	1.255167
C	1.095888	-0.767266	-0.327808
C	-2.496836	-2.234765	-0.952491
C	2.374149	-2.525575	0.700571
C	-3.048160	-0.791741	1.358060
C	2.187079	0.081460	-0.229896
C	-3.683978	-1.523835	-0.850025
C	3.474860	-1.686743	0.779712
C	-7.303983	1.684678	-1.059661
C	-6.213204	0.877251	3.098993
C	7.651491	1.198941	0.697997
C	5.165662	2.050913	-2.977804
H	-1.180216	-1.519249	2.086683
H	0.180411	-0.396492	-0.770284
H	-2.283226	-2.784015	-1.860146
H	2.452801	-3.535604	1.082954
H	-3.260489	-0.247954	2.269635
H	2.106372	1.102715	-0.578445
H	-4.393157	-1.524952	-1.667747
H	4.398031	-2.041440	1.218725
H	-7.145419	0.739497	-1.580012
H	-6.790967	2.484839	-1.593824
H	-8.368777	1.900306	-1.028373
H	-5.829267	0.994728	4.109105
H	-7.220792	1.288430	3.049492
H	-6.239675	-0.184560	2.853808
H	7.324203	0.618067	1.560844
H	8.310381	0.590384	0.078887
H	8.191891	2.076430	1.043901
H	6.091189	2.620723	-2.892389
H	5.330898	1.178473	-3.610090
H	4.399871	2.679101	-3.425365

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	1.769691
S1	C12	1.768888
S2	P4	1.911181
S3	P5	1.916558
P4	O6	1.627250
P4	O8	1.591697
P4	O9	1.587498
P5	O10	1.590865
P5	O11	1.591298
P5	O7	1.615964
O6	C14	1.372777
O7	C15	1.380918
O8	C24	1.431862
O9	C25	1.436319
O10	C26	1.432114
O11	C27	1.432494
C12	C18	1.389390
C12	C16	1.392436
C13	C17	1.391294
C13	C19	1.392295
C14	C20	1.389359
C14	C22	1.383788
C15	C23	1.384149
C15	C21	1.386250
C16	C20	1.383989
C16	H28	1.082406
C17	H29	1.082292
C17	C21	1.385864
C18	H30	1.082193
C18	C22	1.387525
C19	C23	1.386170
C19	H31	1.082849
C20	H32	1.082477
C21	H33	1.082110
C22	H34	1.082407
C23	H35	1.082029
C24	H36	1.090539
C24	H38	1.086858
C24	H37	1.090309
C25	H39	1.086984
C25	H40	1.089382
C25	H41	1.090073
C26	H43	1.089851
C26	H42	1.090430
C26	H44	1.087046
C27	H45	1.090220
C27	H46	1.090064
C27	H47	1.086907

Solvation input


CPCM Dielectric	-0.03293175Eh
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	-2950.73718627	Eh
Nuclear Repulsion	3279.27771564	Eh
Electronic Energy	-6230.01490192	Eh
One Electron Energy	-10590.34203215	Eh
Two Electron Energy	4360.32713023	Eh
Potential Energy	-5893.28070409	Eh
Kinetic Energy	2942.54351782	Eh
Virial Ratio	2.00278455
Dispersion correction	-0.023565543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81787	2.30700	-1.51087
y	3.85117	-3.67492	0.17625
z	0.68002	-0.10917	0.57085
μ [Debye]			4.12967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73718627	Eh
Final Single Point Energy	-2950.76075182
CPCM Dielectric	-0.03293175	Eh
Nuclear Repulsion	3279.27771564	Eh
Dispersion correction	-0.023565543	Eh

Report data

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