Temephos_CONF200_octanol

Title:	Temephos_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392532
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_CONF200_octanol
S	0.174378	-3.082689	0.233774
S	-6.190868	-0.524812	-1.700176
S	5.481734	1.363470	2.036257
P	-5.765231	0.702728	-0.293111
P	5.805964	1.014960	0.179832
O	-4.699074	0.203874	0.813448
O	4.506030	0.821741	-0.759426
O	-6.955316	1.157533	0.658658
O	-5.121032	2.100813	-0.694992
O	6.574166	2.134933	-0.648203
O	6.639115	-0.291612	-0.180819
C	-1.274023	-2.074903	0.367003
C	1.447871	-1.879930	-0.027803
C	-3.579606	-0.556221	0.600029
C	3.515029	-0.092912	-0.471359
C	-2.095092	-2.217894	1.478811
C	2.532634	-2.245292	-0.818947
C	-1.626156	-1.175629	-0.635280
C	1.416498	-0.615837	0.554547
C	-3.258803	-1.472946	1.587930
C	3.576526	-1.357892	-1.030714
C	-2.765968	-0.399395	-0.515194
C	2.443704	0.283734	0.323053
C	-8.009687	0.256009	1.010805
C	-5.672107	2.874040	-1.765754
C	6.277901	3.524106	-0.476827
C	7.722040	-0.729878	0.646600
H	-1.829531	-2.908145	2.268891
H	2.565863	-3.220976	-1.287359
H	-1.001046	-1.059917	-1.511237
H	0.588632	-0.318081	1.184574
H	-3.900818	-1.586296	2.451990
H	4.410876	-1.641472	-1.658992
H	-2.999134	0.320714	-1.288238
H	2.406394	1.274566	0.756240
H	-8.646430	0.785598	1.714745
H	-7.625313	-0.645659	1.488524
H	-8.594984	-0.020318	0.134205
H	-6.710552	3.142849	-1.569202
H	-5.077467	3.781437	-1.831020
H	-5.609493	2.334983	-2.711181
H	5.240760	3.745259	-0.731406
H	6.476439	3.844641	0.545967
H	6.932053	4.066436	-1.155017
H	8.518054	0.014246	0.685380
H	7.379457	-0.947105	1.657856
H	8.107509	-1.639658	0.193898

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	1.771112
S1	C12	1.769533
S2	P4	1.915164
S3	P5	1.916481
P4	O9	1.590956
P4	O8	1.590287
P4	O6	1.615555
P5	O7	1.615354
P5	O10	1.590634
P5	O11	1.591019
O6	C14	1.369854
O7	C15	1.379005
O8	C24	1.431241
O9	C25	1.431117
O10	C26	1.430715
O11	C27	1.431582
C12	C18	1.391856
C12	C16	1.389503
C13	C19	1.392138
C13	C17	1.391441
C14	C20	1.385369
C14	C22	1.389361
C15	C23	1.385890
C15	C21	1.384498
C16	C20	1.386029
C16	H28	1.082218
C17	C21	1.386375
C17	H29	1.082808
C18	H30	1.082337
C18	C22	1.384244
C19	H31	1.082107
C19	C23	1.384908
C20	H32	1.082419
C21	H33	1.082262
C22	H34	1.081906
C23	H35	1.082031
C24	H38	1.089659
C24	H36	1.086940
C24	H37	1.090396
C25	H41	1.090108
C25	H39	1.090532
C25	H40	1.086842
C26	H44	1.087188
C26	H42	1.090587
C26	H43	1.090077
C27	H46	1.089582
C27	H47	1.086842
C27	H45	1.090350

Solvation input


CPCM Dielectric	-0.03033948Eh
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	-2950.73586790	Eh
Nuclear Repulsion	3250.18891070	Eh
Electronic Energy	-6200.92477859	Eh
One Electron Energy	-10532.03243094	Eh
Two Electron Energy	4331.10765235	Eh
Potential Energy	-5893.31569810	Eh
Kinetic Energy	2942.57983020	Eh
Virial Ratio	2.00277173
Dispersion correction	-0.022820672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30606	-0.44418	-0.13812
y	7.58480	-6.30978	1.27502
z	-0.94982	0.73440	-0.21542
μ [Debye]			3.30547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7358679	Eh
Final Single Point Energy	-2950.75868857
CPCM Dielectric	-0.03033948	Eh
Nuclear Repulsion	3250.1889107	Eh
Dispersion correction	-0.022820672	Eh

Report data

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