Temephos_CONF149_octanol

Title:	Temephos_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392568
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_CONF149_octanol
S	-0.037698	-3.243229	-0.669531
S	-5.051636	1.585550	-1.399164
S	4.282092	1.732353	1.434841
P	-5.555599	0.987987	0.348812
P	5.417440	1.102550	0.032636
O	-4.404703	0.264634	1.220258
O	5.148344	-0.432913	-0.435857
O	-6.719674	-0.093960	0.456901
O	-6.056482	2.089424	1.383976
O	5.338866	1.980711	-1.287169
O	6.985502	1.032189	0.293295
C	-1.290112	-2.109979	-0.141893
C	1.460054	-2.310852	-0.542268
C	-3.395296	-0.520853	0.718828
C	3.904483	-1.013910	-0.458922
C	-1.075272	-1.122609	0.814804
C	1.662013	-1.151951	-1.287194
C	-2.568130	-2.290935	-0.661424
C	2.489622	-2.809121	0.247402
C	-2.122592	-0.316584	1.229614
C	2.878815	-0.493938	-1.238282
C	-3.626054	-1.509643	-0.224214
C	3.716340	-2.163428	0.288239
C	-7.929952	0.074389	-0.290292
C	-5.422592	3.370970	1.456220
C	6.107339	1.687825	-2.464534
C	7.513667	0.414462	1.470726
H	-0.092524	-0.969930	1.241688
H	0.871027	-0.758998	-1.913053
H	-2.752111	-3.047006	-1.414448
H	2.338770	-3.703784	0.837243
H	-1.952580	0.456950	1.967738
H	3.030046	0.399846	-1.830348
H	-4.615969	-1.687156	-0.623474
H	4.520530	-2.552581	0.899470
H	-8.558617	-0.781860	-0.061354
H	-7.729691	0.096687	-1.361617
H	-8.452052	0.986733	-0.000574
H	-4.362981	3.279912	1.696229
H	-5.535258	3.916962	0.520001
H	-5.919900	3.918404	2.252345
H	7.152030	1.961710	-2.322567
H	6.039302	0.636459	-2.744379
H	5.686532	2.291335	-3.264722
H	7.129871	0.895880	2.370395
H	7.278161	-0.649922	1.499428
H	8.592589	0.539220	1.430923

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	1.768837
S1	C12	1.769519
S2	P4	1.914806
S3	P5	1.910980
P4	O6	1.614689
P4	O9	1.592360
P4	O8	1.592910
P5	O11	1.591136
P5	O10	1.587207
P5	O7	1.627742
O6	C14	1.373799
O7	C15	1.373055
O8	C24	1.432275
O9	C25	1.431571
O10	C26	1.436148
O11	C27	1.430695
C12	C18	1.391398
C12	C16	1.391519
C13	C17	1.392391
C13	C19	1.389914
C14	C20	1.386508
C14	C22	1.385743
C15	C21	1.389161
C15	C23	1.383849
C16	C20	1.385144
C16	H28	1.082282
C17	C21	1.384190
C17	H29	1.082483
C18	H30	1.082838
C18	C22	1.385920
C19	C23	1.386876
C19	H31	1.082169
C20	H32	1.082629
C21	H33	1.082711
C22	H34	1.082059
C23	H35	1.082481
C24	H38	1.090365
C24	H37	1.090110
C24	H36	1.086644
C25	H39	1.090262
C25	H41	1.086653
C25	H40	1.089636
C26	H43	1.090098
C26	H42	1.089287
C26	H44	1.087016
C27	H45	1.090168
C27	H47	1.086840
C27	H46	1.090505

Solvation input


CPCM Dielectric	-0.03318777Eh
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	-2950.73649683	Eh
Nuclear Repulsion	3275.53295882	Eh
Electronic Energy	-6226.26945565	Eh
One Electron Energy	-10582.78337831	Eh
Two Electron Energy	4356.51392266	Eh
Potential Energy	-5893.28671523	Eh
Kinetic Energy	2942.55021840	Eh
Virial Ratio	2.00278204
Dispersion correction	-0.023473093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47682	-1.47885	0.99797
y	3.01523	-3.23688	-0.22164
z	-1.20539	0.89371	-0.31169
μ [Debye]			2.71653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73649683	Eh
Final Single Point Energy	-2950.75996992
CPCM Dielectric	-0.03318777	Eh
Nuclear Repulsion	3275.53295882	Eh
Dispersion correction	-0.023473093	Eh

Report data

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