Temephos_CONF471_octanol

Title:	Temephos_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392443
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_CONF471_octanol
S	0.017751	-3.293200	-0.839790
S	-6.684147	-0.913475	0.879357
S	3.790000	2.364000	-0.604085
P	-5.524605	0.599782	0.718462
P	5.269390	1.244931	-0.127247
O	-4.019670	0.464893	1.294134
O	5.118331	-0.325935	-0.482509
O	-6.036865	1.852468	1.548243
O	-5.212061	1.101692	-0.765367
O	6.678738	1.568112	-0.793025
O	5.662617	1.149708	1.412116
C	-1.169777	-2.144491	-0.199155
C	1.517067	-2.357483	-0.715111
C	-3.101092	-0.419119	0.770134
C	3.909347	-0.978526	-0.540415
C	-1.231204	-0.832784	-0.663198
C	1.900833	-1.771338	0.488351
C	-2.085723	-2.584194	0.748803
C	2.348255	-2.259355	-1.824137
C	-2.191565	0.034839	-0.174187
C	3.091099	-1.071501	0.576827
C	-3.063467	-1.723966	1.229179
C	3.549342	-1.569657	-1.738100
C	-5.299900	3.082126	1.630369
C	-6.209439	1.058698	-1.791149
C	6.775871	1.937647	-2.172525
C	5.843578	2.339067	2.190065
H	-0.527283	-0.479755	-1.405936
H	1.270118	-1.855538	1.363974
H	-2.036945	-3.596823	1.128085
H	2.057748	-2.705182	-2.766707
H	-2.229354	1.058177	-0.524322
H	3.384032	-0.623300	1.517724
H	-3.768289	-2.063930	1.976339
H	4.194300	-1.484482	-2.603375
H	-4.853559	3.359764	0.675039
H	-4.521469	3.010471	2.389071
H	-6.011459	3.851574	1.920383
H	-7.084425	1.651330	-1.523070
H	-5.753165	1.480960	-2.682778
H	-6.515968	0.032895	-1.994670
H	6.244633	2.869229	-2.366828
H	7.833226	2.077067	-2.382596
H	6.384898	1.154381	-2.823225
H	6.076208	2.016369	3.201444
H	6.669859	2.939387	1.808089
H	4.934266	2.940924	2.205662

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	1.771739
S1	C12	1.772052
S2	P4	1.913210
S3	P5	1.915277
P4	O6	1.616918
P4	O8	1.587504
P4	O9	1.597293
P5	O11	1.591645
P5	O10	1.591844
P5	O7	1.617606
O6	C14	1.378346
O7	C15	1.375089
O8	C24	1.435939
O9	C25	1.431377
O10	C26	1.431437
O11	C27	1.432664
C12	C18	1.389576
C12	C16	1.392726
C13	C19	1.389403
C13	C17	1.392538
C14	C22	1.383750
C14	C20	1.387465
C15	C21	1.387950
C15	C23	1.383289
C16	H28	1.082494
C16	C20	1.383544
C17	C21	1.383594
C17	H29	1.082408
C18	C22	1.388069
C18	H30	1.082429
C19	C23	1.387694
C19	H31	1.082402
C20	H32	1.082240
C21	H33	1.082581
C22	H34	1.081942
C23	H35	1.082556
C24	H36	1.090394
C24	H37	1.089366
C24	H38	1.087416
C25	H40	1.086965
C25	H39	1.090266
C25	H41	1.089795
C26	H43	1.086999
C26	H42	1.089868
C26	H44	1.090769
C27	H46	1.090427
C27	H45	1.086802
C27	H47	1.090561

Solvation input


CPCM Dielectric	-0.03257768Eh
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	-2950.73615213	Eh
Nuclear Repulsion	3294.53979535	Eh
Electronic Energy	-6245.27594748	Eh
One Electron Energy	-10620.60540576	Eh
Two Electron Energy	4375.32945828	Eh
Potential Energy	-5893.29487962	Eh
Kinetic Energy	2942.55872749	Eh
Virial Ratio	2.00277902
Dispersion correction	-0.023596558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88952	-4.01380	1.87572
y	13.31938	-11.01719	2.30219
z	-3.42432	2.67710	-0.74722
μ [Debye]			7.78337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73615213	Eh
Final Single Point Energy	-2950.75974868
CPCM Dielectric	-0.03257768	Eh
Nuclear Repulsion	3294.53979535	Eh
Dispersion correction	-0.023596558	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License