Temephos_CONF585_octanol

Title:	Temephos_CONF585_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392372
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_CONF585_octanol
S	0.124633	-3.158522	1.067838
S	-4.190748	2.406978	1.063383
S	6.538498	-0.470014	0.412778
P	-5.331678	1.160145	0.171307
P	5.561955	0.795399	-0.644556
O	-4.644956	-0.090640	-0.588705
O	4.278908	0.223476	-1.446330
O	-6.152506	1.819294	-1.018192
O	-6.374499	0.359015	1.081794
O	4.901688	2.031614	0.109124
O	6.343053	1.506609	-1.835478
C	-1.331342	-2.271672	0.584914
C	1.368938	-2.125737	0.339374
C	-3.569018	-0.815966	-0.147353
C	3.333158	-0.558861	-0.816786
C	-2.241735	-1.859526	1.547097
C	1.296593	-0.737798	0.424599
C	-1.567923	-1.980449	-0.756460
C	2.439882	-2.720683	-0.316647
C	-3.373996	-1.141178	1.185310
C	2.271414	0.048325	-0.162789
C	-2.673380	-1.237339	-1.121385
C	3.434558	-1.937230	-0.884762
C	-7.023576	1.060614	-1.871632
C	-7.207489	1.053286	2.017096
C	5.579801	2.701569	1.176891
C	7.273153	0.775922	-2.642416
H	-2.069853	-2.079446	2.592702
H	0.472442	-0.259357	0.937559
H	-0.874677	-2.310916	-1.519091
H	2.499710	-3.798248	-0.400512
H	-4.075828	-0.841387	1.951722
H	2.197246	1.126925	-0.117203
H	-2.846548	-0.987030	-2.160205
H	4.264273	-2.400327	-1.402322
H	-7.634618	0.353329	-1.310380
H	-6.448527	0.525963	-2.626899
H	-7.678472	1.776139	-2.362603
H	-6.609303	1.526787	2.795681
H	-7.821734	1.806537	1.522275
H	-7.857010	0.306759	2.467313
H	4.922702	3.502988	1.504675
H	5.763038	2.023324	2.009921
H	6.524447	3.129745	0.840939
H	7.634310	1.466020	-3.400567
H	8.114905	0.423758	-2.046337
H	6.796561	-0.073482	-3.133162

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	1.773584
S1	C12	1.771886
S2	P4	1.911050
S3	P5	1.916471
P4	O9	1.599460
P4	O8	1.588441
P4	O6	1.616684
P5	O7	1.617451
P5	O11	1.591926
P5	O10	1.591293
O6	C14	1.370595
O7	C15	1.379427
O8	C24	1.436217
O9	C25	1.432018
O10	C26	1.431364
O11	C27	1.431830
C12	C16	1.387255
C12	C18	1.392862
C13	C19	1.389693
C13	C17	1.392434
C14	C20	1.385564
C14	C22	1.388690
C15	C23	1.383764
C15	C21	1.386971
C16	H28	1.082219
C16	C20	1.388859
C17	H29	1.082247
C17	C21	1.383217
C18	C22	1.381093
C18	H30	1.082314
C19	C23	1.387780
C19	H31	1.082478
C20	H32	1.081587
C21	H33	1.082108
C22	H34	1.082492
C23	H35	1.082014
C24	H37	1.089478
C24	H38	1.087160
C24	H36	1.090242
C25	H41	1.087141
C25	H39	1.090057
C25	H40	1.090657
C26	H44	1.090208
C26	H43	1.089739
C26	H42	1.086965
C27	H45	1.086951
C27	H46	1.089897
C27	H47	1.090623

Solvation input


CPCM Dielectric	-0.03260218Eh
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	-2950.73509703	Eh
Nuclear Repulsion	3281.39179805	Eh
Electronic Energy	-6232.12689508	Eh
One Electron Energy	-10594.60605610	Eh
Two Electron Energy	4362.47916102	Eh
Potential Energy	-5893.30375391	Eh
Kinetic Energy	2942.56865687	Eh
Virial Ratio	2.00277528
Dispersion correction	-0.023583883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.87741	4.08603	-1.79138
y	4.02857	-3.83847	0.19010
z	-2.83213	1.83250	-0.99963
μ [Debye]			5.23663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73509703	Eh
Final Single Point Energy	-2950.75868092
CPCM Dielectric	-0.03260218	Eh
Nuclear Repulsion	3281.39179805	Eh
Dispersion correction	-0.023583883	Eh

Report data

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