Temephos_CONF527_octanol

Title:	Temephos_CONF527_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392403
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_CONF527_octanol
S	-0.020859	-3.500483	-0.908808
S	-5.240346	1.081379	-1.425079
S	3.340922	2.176140	0.213422
P	-5.033957	1.214975	0.474127
P	4.957399	1.214885	-0.126855
O	-4.323189	-0.036569	1.212852
O	4.884304	-0.384613	0.170360
O	-6.361340	1.344873	1.342960
O	-4.155023	2.412516	1.047217
O	5.451992	1.358343	-1.627003
O	6.265155	1.583453	0.701432
C	-1.273732	-2.415466	-0.281438
C	1.447645	-2.567242	-0.579218
C	-3.310451	-0.793011	0.672695
C	3.744515	-1.108311	-0.094155
C	-1.192541	-1.033152	-0.418475
C	1.764833	-2.175728	0.719382
C	-2.389004	-2.977640	0.329997
C	2.300927	-2.243467	-1.626244
C	-2.198835	-0.218775	0.071910
C	2.903792	-1.430052	0.961464
C	-3.416005	-2.168577	0.791083
C	3.459814	-1.517982	-1.385432
C	-7.537235	0.603269	1.000946
C	-4.281514	3.741998	0.529959
C	6.673288	0.777063	-2.107309
C	6.245288	1.642738	2.131419
H	-0.337047	-0.574797	-0.897213
H	1.111391	-2.433773	1.542781
H	-2.463381	-4.050383	0.456149
H	2.059769	-2.540598	-2.638696
H	-2.098574	0.855122	-0.015365
H	3.144293	-1.106813	1.966061
H	-4.285342	-2.608071	1.263241
H	4.123115	-1.267754	-2.203904
H	-8.272861	0.816598	1.772564
H	-7.342642	-0.469728	0.981958
H	-7.929006	0.917794	0.033626
H	-5.278969	4.143818	0.710607
H	-3.551804	4.349482	1.059552
H	-4.064832	3.769925	-0.537943
H	7.516854	1.427414	-1.879227
H	6.854477	-0.213371	-1.689903
H	6.571653	0.688225	-3.186122
H	6.116073	0.650046	2.563605
H	7.206215	2.045205	2.441407
H	5.450895	2.300017	2.486803

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	1.770896
S1	C12	1.772159
S2	P4	1.915053
S3	P5	1.911229
P4	O9	1.592188
P4	O8	1.591757
P4	O6	1.617797
P5	O10	1.586079
P5	O11	1.591266
P5	O7	1.628519
O6	C14	1.374632
O7	C15	1.375800
O8	C24	1.431670
O9	C25	1.432159
O10	C26	1.435320
O11	C27	1.431353
C12	C16	1.391461
C12	C18	1.390584
C13	C19	1.388951
C13	C17	1.392930
C14	C22	1.384680
C14	C20	1.387941
C15	C21	1.387323
C15	C23	1.384298
C16	H28	1.082197
C16	C20	1.384310
C17	C21	1.382702
C17	H29	1.082386
C18	H30	1.082693
C18	C22	1.386331
C19	C23	1.388286
C19	H31	1.082360
C20	H32	1.082092
C21	H33	1.082377
C22	H34	1.082513
C23	H35	1.082811
C24	H36	1.087221
C24	H38	1.090008
C24	H37	1.090665
C25	H39	1.090417
C25	H40	1.087190
C25	H41	1.090021
C26	H43	1.089962
C26	H44	1.087226
C26	H42	1.089303
C27	H46	1.086947
C27	H47	1.090584
C27	H45	1.090375

Solvation input


CPCM Dielectric	-0.03379898Eh
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	-2950.73629807	Eh
Nuclear Repulsion	3324.59169464	Eh
Electronic Energy	-6275.32799271	Eh
One Electron Energy	-10681.13390496	Eh
Two Electron Energy	4405.80591225	Eh
Potential Energy	-5893.29277899	Eh
Kinetic Energy	2942.55648092	Eh
Virial Ratio	2.00277983
Dispersion correction	-0.024033994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.24951	-2.83765	1.41187
y	3.92543	-4.06897	-0.14353
z	3.71774	-2.68093	1.03681
μ [Debye]			4.46732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73629807	Eh
Final Single Point Energy	-2950.76033207
CPCM Dielectric	-0.03379898	Eh
Nuclear Repulsion	3324.59169464	Eh
Dispersion correction	-0.024033994	Eh

Report data

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