Temephos_CONF98_octanol

Title:	Temephos_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392247
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_CONF98_octanol
S	0.003044	-3.845584	0.162457
S	-3.591943	1.879795	-1.314523
S	4.448238	1.213881	1.782485
P	-4.765596	1.294179	0.080694
P	4.761753	1.156397	-0.107166
O	-4.700496	-0.276920	0.455532
O	4.630681	-0.292870	-0.815690
O	-6.329191	1.471711	-0.159786
O	-4.595707	1.939968	1.525560
O	3.809471	2.031524	-1.034862
O	6.205614	1.587708	-0.617823
C	-1.358968	-2.712930	0.217825
C	1.363644	-2.748071	-0.126282
C	-3.565580	-1.047502	0.367209
C	3.539687	-1.103544	-0.578083
C	-2.490599	-2.982473	-0.542375
C	1.327755	-1.809000	-1.153578
C	-1.342122	-1.601359	1.056525
C	2.504413	-2.869502	0.658003
C	-3.598345	-2.150538	-0.467064
C	2.409651	-0.974567	-1.372397
C	-2.438634	-0.759990	1.125325
C	3.601106	-2.050673	0.429013
C	-6.911594	1.193874	-1.436888
C	-4.469283	3.357148	1.687117
C	3.349488	3.320576	-0.614407
C	7.383116	1.182484	0.089741
H	-2.512292	-3.836199	-1.207405
H	0.452226	-1.718789	-1.783437
H	-0.472036	-1.385410	1.663184
H	2.539771	-3.593040	1.462406
H	-4.479648	-2.359002	-1.060168
H	2.380110	-0.244108	-2.170326
H	-2.419710	0.094592	1.789513
H	4.488714	-2.143859	1.040635
H	-6.712372	0.169723	-1.753074
H	-6.541464	1.884438	-2.193429
H	-7.983833	1.327142	-1.322819
H	-4.380274	3.539629	2.754844
H	-3.578096	3.730623	1.183008
H	-5.347817	3.880174	1.308845
H	2.757131	3.246100	0.296735
H	4.181412	4.005134	-0.452405
H	2.725296	3.701986	-1.417641
H	8.229681	1.552047	-0.481930
H	7.406788	1.616092	1.089011
H	7.451651	0.097227	0.164117

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	1.771761
S1	C12	1.772300
S2	P4	1.914951
S3	P5	1.916345
P4	O9	1.591711
P4	O8	1.591910
P4	O6	1.616507
P5	O10	1.591637
P5	O11	1.591080
P5	O7	1.618506
O6	C14	1.374639
O7	C15	1.379825
O8	C24	1.430866
O9	C25	1.431951
O10	C26	1.431790
O11	C27	1.432258
C12	C16	1.389657
C12	C18	1.392584
C13	C19	1.389677
C13	C17	1.392293
C14	C22	1.388312
C14	C20	1.383392
C15	C23	1.383860
C15	C21	1.387282
C16	H28	1.082397
C16	C20	1.387404
C17	H29	1.082318
C17	C21	1.383712
C18	H30	1.082460
C18	C22	1.383826
C19	H31	1.082507
C19	C23	1.387679
C20	H32	1.082555
C21	H33	1.082189
C22	H34	1.082504
C23	H35	1.081949
C24	H36	1.090206
C24	H37	1.089141
C24	H38	1.086494
C25	H40	1.089873
C25	H39	1.086859
C25	H41	1.090169
C26	H43	1.089478
C26	H44	1.086404
C26	H42	1.089318
C27	H47	1.089959
C27	H46	1.089549
C27	H45	1.086304

Solvation input


CPCM Dielectric	-0.03053942Eh
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	-2950.73686682	Eh
Nuclear Repulsion	3345.94141811	Eh
Electronic Energy	-6296.67828493	Eh
One Electron Energy	-10723.77947040	Eh
Two Electron Energy	4427.10118548	Eh
Potential Energy	-5893.31381799	Eh
Kinetic Energy	2942.57695117	Eh
Virial Ratio	2.00277305
Dispersion correction	-0.023455216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79551	1.31002	-0.48549
y	10.52194	-9.29770	1.22424
z	-1.02741	0.72138	-0.30603
μ [Debye]			3.43672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73686682	Eh
Final Single Point Energy	-2950.76032204
CPCM Dielectric	-0.03053942	Eh
Nuclear Repulsion	3345.94141811	Eh
Dispersion correction	-0.023455216	Eh

Report data

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