Temephos_CONF89_octanol

Title:	Temephos_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392257
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_CONF89_octanol
S	-0.024400	-3.981781	0.129238
S	-3.246476	1.930075	-1.187745
S	4.301529	1.245248	1.818391
P	-4.542610	1.357511	0.098755
P	4.562391	1.135527	-0.077000
O	-4.589543	-0.229577	0.405648
O	4.563926	-0.347775	-0.726246
O	-6.073821	1.643141	-0.230431
O	-4.425033	1.928373	1.579726
O	3.484603	1.853146	-1.001185
O	5.934735	1.694197	-0.654364
C	-1.357927	-2.814266	0.199586
C	1.347742	-2.891171	-0.138275
C	-3.493522	-1.057065	0.338692
C	3.493327	-1.195446	-0.528181
C	-2.493320	-3.032566	-0.570562
C	1.362010	-2.022835	-1.226658
C	-1.304635	-1.711984	1.048708
C	2.428090	-2.924134	0.733847
C	-3.565135	-2.153714	-0.501304
C	2.428612	-1.163079	-1.417609
C	-2.365156	-0.825893	1.113844
C	3.510565	-2.077803	0.537213
C	-6.583204	1.485769	-1.559371
C	-4.253405	3.330678	1.813918
C	2.927220	3.123178	-0.643725
C	7.163139	1.562021	0.068998
H	-2.543749	-3.878905	-1.243296
H	0.533667	-2.004632	-1.923332
H	-0.431791	-1.535105	1.664028
H	2.424824	-3.595423	1.582781
H	-4.446404	-2.319186	-1.107727
H	2.436737	-0.485750	-2.261480
H	-2.313955	0.021454	1.785532
H	4.350863	-2.097400	1.218421
H	-6.454625	0.464062	-1.916780
H	-6.096435	2.174717	-2.248721
H	-7.643972	1.714602	-1.512667
H	-3.348103	3.701389	1.332984
H	-5.113323	3.898223	1.457892
H	-4.164581	3.456286	2.889714
H	2.234379	3.390187	-1.437110
H	2.386525	3.060856	0.299918
H	3.699371	3.888862	-0.571300
H	7.924187	2.063341	-0.522288
H	7.095692	2.038267	1.046189
H	7.439143	0.515255	0.193125

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	1.773067
S1	C12	1.773791
S2	P4	1.913864
S3	P5	1.916402
P4	O9	1.591535
P4	O8	1.592029
P4	O6	1.617169
P5	O10	1.590824
P5	O11	1.590217
P5	O7	1.619169
O6	C14	1.374948
O7	C15	1.379840
O8	C24	1.431893
O9	C25	1.432048
O10	C26	1.432283
O11	C27	1.431677
C12	C16	1.389208
C12	C18	1.392434
C13	C19	1.388825
C13	C17	1.392404
C14	C22	1.388348
C14	C20	1.383243
C15	C23	1.383443
C15	C21	1.387713
C16	H28	1.082314
C16	C20	1.387791
C17	C21	1.383215
C17	H29	1.082515
C18	H30	1.082479
C18	C22	1.383512
C19	C23	1.388054
C19	H31	1.082279
C20	H32	1.082481
C21	H33	1.082109
C22	H34	1.082489
C23	H35	1.081910
C24	H36	1.090027
C24	H37	1.089402
C24	H38	1.086174
C25	H39	1.090090
C25	H41	1.086740
C25	H40	1.090101
C26	H42	1.086638
C26	H44	1.089832
C26	H43	1.089356
C27	H47	1.089635
C27	H45	1.086340
C27	H46	1.089156

Solvation input


CPCM Dielectric	-0.03018974Eh
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	-2950.73598857	Eh
Nuclear Repulsion	3372.72434979	Eh
Electronic Energy	-6323.46033836	Eh
One Electron Energy	-10777.43429727	Eh
Two Electron Energy	4453.97395891	Eh
Potential Energy	-5893.32246821	Eh
Kinetic Energy	2942.58647964	Eh
Virial Ratio	2.00276951
Dispersion correction	-0.023611827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14638	1.62827	-0.51812
y	11.54069	-10.10112	1.43957
z	-1.42600	1.00483	-0.42117
μ [Debye]			4.03352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73598857	Eh
Final Single Point Energy	-2950.75960039
CPCM Dielectric	-0.03018974	Eh
Nuclear Repulsion	3372.72434979	Eh
Dispersion correction	-0.023611827	Eh

Report data

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