Temephos_CONF886_octanol

Title:	Temephos_CONF886_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392261
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_CONF886_octanol
S	-0.064230	-2.587909	-0.357405
S	-7.415952	2.024891	0.445510
S	5.561359	1.164198	-2.503455
P	-5.974967	0.861551	0.925235
P	6.025999	0.667137	-0.710521
O	-4.666772	1.114142	0.012999
O	4.826410	0.661709	0.375615
O	-6.259981	-0.707333	0.851178
O	-5.350121	1.001371	2.383388
O	6.740742	-0.749409	-0.546745
O	6.974677	1.630664	0.123951
C	-1.407032	-1.441841	-0.226821
C	1.364869	-1.566263	-0.139715
C	-3.601409	0.235229	-0.031471
C	3.688408	-0.091861	0.172434
C	-1.463958	-0.477627	0.775851
C	2.421656	-2.074420	0.608178
C	-2.461776	-1.561644	-1.125171
C	1.484518	-0.314337	-0.737661
C	-2.552872	0.372924	0.865665
C	3.593518	-1.345581	0.751767
C	-3.569570	-0.734114	-1.018566
C	2.638215	0.431949	-0.567652
C	-7.127380	-1.262679	-0.143168
C	-6.193219	1.021109	3.540711
C	6.620408	-1.815153	-1.492700
C	8.163279	2.153754	-0.478605
H	-0.655576	-0.377278	1.488421
H	2.337123	-3.040933	1.088480
H	-2.426374	-2.299314	-1.916765
H	0.676005	0.092199	-1.331303
H	-2.580788	1.137220	1.631116
H	4.412989	-1.742497	1.337297
H	-4.386129	-0.825822	-1.723566
H	2.720229	1.413553	-1.014879
H	-6.838996	-0.962918	-1.150711
H	-8.160473	-0.967199	0.037197
H	-7.041590	-2.343053	-0.057825
H	-6.727076	0.077618	3.658282
H	-5.541825	1.171155	4.397669
H	-6.910566	1.840514	3.487522
H	6.736566	-1.456144	-2.514614
H	7.416732	-2.520090	-1.268988
H	5.658476	-2.316934	-1.394403
H	8.670489	2.730578	0.290277
H	8.825268	1.356289	-0.818419
H	7.921129	2.806830	-1.317075

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	1.770162
S1	C12	1.770209
S2	P4	1.913095
S3	P5	1.917700
P4	O6	1.614729
P4	O9	1.592543
P4	O8	1.596281
P5	O11	1.588936
P5	O7	1.618250
P5	O10	1.595081
O6	C14	1.381834
O7	C15	1.379927
O8	C24	1.431612
O9	C25	1.431992
O10	C26	1.430077
O11	C27	1.431598
C12	C16	1.392229
C12	C18	1.390637
C13	C17	1.390815
C13	C19	1.392542
C14	C20	1.386810
C14	C22	1.383834
C15	C23	1.387447
C15	C21	1.384357
C16	H28	1.082270
C16	C20	1.384643
C17	C21	1.387474
C17	H29	1.082582
C18	C22	1.386859
C18	H30	1.082604
C19	H31	1.082301
C19	C23	1.384508
C20	H32	1.082055
C21	H33	1.082553
C22	H34	1.082684
C23	H35	1.081797
C24	H38	1.087130
C24	H37	1.089551
C24	H36	1.090030
C25	H40	1.086833
C25	H41	1.090340
C25	H39	1.090413
C26	H42	1.089352
C26	H43	1.086791
C26	H44	1.089385
C27	H45	1.086815
C27	H47	1.090035
C27	H46	1.090712

Solvation input


CPCM Dielectric	-0.03261490Eh
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	-2950.73384493	Eh
Nuclear Repulsion	3246.10863247	Eh
Electronic Energy	-6196.84247741	Eh
One Electron Energy	-10523.20172017	Eh
Two Electron Energy	4326.35924276	Eh
Potential Energy	-5893.28635231	Eh
Kinetic Energy	2942.55250737	Eh
Virial Ratio	2.00278035
Dispersion correction	-0.023799877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.90877	-2.87449	1.03428
y	-7.39288	5.35396	-2.03892
z	2.93022	-2.10679	0.82342
μ [Debye]			6.17660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73384493	Eh
Final Single Point Energy	-2950.75764481
CPCM Dielectric	-0.0326149	Eh
Nuclear Repulsion	3246.10863247	Eh
Dispersion correction	-0.023799877	Eh

Report data

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