Temephos_CONF77_octanol

Title:	Temephos_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392297
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_CONF77_octanol
S	-0.166195	-3.262045	-0.813003
S	-4.557303	2.063421	-0.479333
S	5.295433	0.859309	-2.426390
P	-5.449084	1.020361	0.856830
P	5.490251	0.924162	-0.522990
O	-4.582835	-0.141561	1.574765
O	4.809225	-0.278531	0.313688
O	-6.721271	0.171433	0.415905
O	-6.003289	1.796608	2.130614
O	6.969001	0.871737	0.062854
O	4.888567	2.180701	0.246338
C	-1.455139	-2.280422	-0.101888
C	1.286075	-2.310324	-0.471838
C	-3.564847	-0.844224	0.977639
C	3.634271	-0.914878	0.002240
C	-1.340109	-1.714387	1.165260
C	1.325390	-0.928168	-0.631174
C	-2.640118	-2.133554	-0.812507
C	2.437407	-2.987204	-0.084859
C	-2.384287	-0.977653	1.694484
C	2.490051	-0.224426	-0.374947
C	-3.706014	-1.431165	-0.269035
C	3.616909	-2.293165	0.132635
C	-7.748513	0.756195	-0.392681
C	-5.275438	2.885720	2.708009
C	7.957497	0.006706	-0.506272
C	5.117475	3.510816	-0.233431
H	-0.430670	-1.831045	1.740304
H	0.442421	-0.384382	-0.941243
H	-2.742360	-2.563610	-1.800702
H	2.421787	-4.060721	0.053818
H	-2.288461	-0.519639	2.670720
H	2.487688	0.853654	-0.468285
H	-4.628193	-1.348927	-0.829315
H	4.513406	-2.822035	0.429996
H	-8.516676	-0.003237	-0.513068
H	-7.362682	1.035813	-1.373112
H	-8.186296	1.631554	0.088123
H	-5.817712	3.178281	3.603627
H	-4.263283	2.590059	2.986067
H	-5.230793	3.731301	2.022138
H	8.188633	0.299456	-1.530157
H	8.849152	0.110443	0.106788
H	7.634201	-1.034781	-0.489885
H	4.648564	4.182174	0.481332
H	6.182682	3.737746	-0.287656
H	4.664491	3.656367	-1.214136

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	1.769535
S1	C12	1.769363
S2	P4	1.915354
S3	P5	1.914443
P4	O9	1.591298
P4	O8	1.591714
P4	O6	1.617368
P5	O10	1.591434
P5	O11	1.591471
P5	O7	1.615641
O6	C14	1.373534
O7	C15	1.372026
O8	C24	1.432126
O9	C25	1.431544
O10	C26	1.431540
O11	C27	1.432405
C12	C18	1.389505
C12	C16	1.392584
C13	C19	1.390498
C13	C17	1.391865
C14	C20	1.387585
C14	C22	1.385144
C15	C23	1.384550
C15	C21	1.388608
C16	H28	1.082296
C16	C20	1.383171
C17	C21	1.384681
C17	H29	1.082349
C18	H30	1.082558
C18	C22	1.387388
C19	C23	1.385720
C19	H31	1.082550
C20	H32	1.082588
C21	H33	1.082116
C22	H34	1.082170
C23	H35	1.082513
C24	H36	1.086878
C24	H37	1.090090
C24	H38	1.090449
C25	H41	1.089688
C25	H40	1.090500
C25	H39	1.087099
C26	H42	1.089710
C26	H43	1.087038
C26	H44	1.090635
C27	H46	1.090460
C27	H45	1.086961
C27	H47	1.090028

Solvation input


CPCM Dielectric	-0.03156091Eh
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	-2950.73604735	Eh
Nuclear Repulsion	3269.32998924	Eh
Electronic Energy	-6220.06603659	Eh
One Electron Energy	-10570.37395930	Eh
Two Electron Energy	4350.30792271	Eh
Potential Energy	-5893.30277878	Eh
Kinetic Energy	2942.56673143	Eh
Virial Ratio	2.00277626
Dispersion correction	-0.022968290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21559	-0.25081	-0.03522
y	8.46907	-7.46668	1.00239
z	4.12399	-2.73998	1.38401
μ [Debye]			4.34455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73604735	Eh
Final Single Point Energy	-2950.75901564
CPCM Dielectric	-0.03156091	Eh
Nuclear Repulsion	3269.32998924	Eh
Dispersion correction	-0.022968290	Eh

Report data

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