Temephos_CONF783_octanol

Title:	Temephos_CONF783_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392290
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_CONF783_octanol
S	-0.057734	-3.030086	0.936831
S	-4.218108	2.617242	-0.468243
S	6.609910	-0.692906	0.592709
P	-5.435838	1.200147	-0.057031
P	5.795645	0.569618	-0.587332
O	-5.075084	-0.285931	-0.585119
O	4.211870	0.851818	-0.339168
O	-6.860024	1.414682	-0.724132
O	-5.670719	0.885098	1.491000
O	6.326798	2.068359	-0.570268
O	5.932386	0.179593	-2.119551
C	-1.526112	-2.156483	0.469107
C	1.210683	-1.861641	0.536545
C	-3.892084	-0.900034	-0.225917
C	3.259280	-0.090724	-0.057077
C	-2.678846	-2.370700	1.217737
C	2.190065	-2.206732	-0.384723
C	-1.573291	-1.321142	-0.643264
C	1.267782	-0.621071	1.166963
C	-3.867211	-1.746851	0.868918
C	3.221221	-1.326578	-0.683304
C	-2.752927	-0.681046	-0.984378
C	2.285294	0.265699	0.867197
C	-7.933411	0.470599	-0.597405
C	-5.752157	1.929790	2.464760
C	6.454475	2.798984	0.654529
C	5.329696	0.942563	-3.176681
H	-2.655501	-3.015002	2.087599
H	2.151327	-3.163229	-0.889211
H	-0.691095	-1.157159	-1.248216
H	0.516728	-0.342587	1.894680
H	-4.761912	-1.918158	1.453059
H	3.959678	-1.609996	-1.421513
H	-2.787970	-0.029671	-1.847551
H	2.329331	1.231753	1.353534
H	-8.025161	0.087107	0.418619
H	-7.797661	-0.359284	-1.289687
H	-8.845647	1.003444	-0.853787
H	-6.560159	2.625106	2.238119
H	-5.955314	1.448271	3.417481
H	-4.811894	2.475815	2.531089
H	7.069312	2.256372	1.372975
H	6.939590	3.739746	0.407691
H	5.477582	3.004341	1.093049
H	5.858249	1.883126	-3.325872
H	5.413370	0.339995	-4.077021
H	4.275780	1.141524	-2.983764

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	1.770416
S1	C12	1.771463
S2	P4	1.913144
S3	P5	1.910364
P4	O8	1.587248
P4	O9	1.597130
P4	O6	1.617853
P5	O7	1.627749
P5	O10	1.590170
P5	O11	1.586982
O6	C14	1.380448
O7	C15	1.369448
O8	C24	1.435100
O9	C25	1.430462
O10	C26	1.431867
O11	C27	1.436274
C12	C16	1.391090
C12	C18	1.391901
C13	C19	1.392732
C13	C17	1.388168
C14	C20	1.384334
C14	C22	1.385964
C15	C23	1.389233
C15	C21	1.385981
C16	H28	1.082742
C16	C20	1.386749
C17	C21	1.388202
C17	H29	1.082079
C18	C22	1.384783
C18	H30	1.082186
C19	C23	1.382589
C19	H31	1.082223
C20	H32	1.082154
C21	H33	1.081941
C22	H34	1.081936
C23	H35	1.082462
C24	H36	1.089857
C24	H38	1.087120
C24	H37	1.089214
C25	H41	1.089329
C25	H39	1.089815
C25	H40	1.086651
C26	H43	1.086876
C26	H42	1.090237
C26	H44	1.090317
C27	H46	1.086601
C27	H47	1.089744
C27	H45	1.089167

Solvation input


CPCM Dielectric	-0.03433570Eh
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	-2950.73583590	Eh
Nuclear Repulsion	3281.18038884	Eh
Electronic Energy	-6231.91622473	Eh
One Electron Energy	-10593.56664667	Eh
Two Electron Energy	4361.65042193	Eh
Potential Energy	-5893.28774528	Eh
Kinetic Energy	2942.55190938	Eh
Virial Ratio	2.00278123
Dispersion correction	-0.023915803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81892	6.67991	-2.13901
y	7.41545	-6.36692	1.04853
z	1.29488	-1.09759	0.19730
μ [Debye]			6.07576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7358359	Eh
Final Single Point Energy	-2950.7597517
CPCM Dielectric	-0.0343357	Eh
Nuclear Repulsion	3281.18038884	Eh
Dispersion correction	-0.023915803	Eh

Report data

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