Temephos_CONF636_octanol

Title:	Temephos_CONF636_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392351
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_CONF636_octanol
S	0.101896	-3.017707	0.208386
S	-6.521113	-0.853416	0.706553
S	5.370222	0.994876	2.045206
P	-5.818786	0.721727	-0.124966
P	5.632389	1.189318	0.161275
O	-4.234911	0.991849	0.060265
O	5.141558	-0.067778	-0.745754
O	-6.397916	2.125240	0.350687
O	-5.944922	0.840209	-1.706773
O	4.903699	2.465052	-0.438871
O	7.118778	1.352549	-0.387220
C	-1.180629	-1.800392	0.146399
C	1.565809	-2.058535	-0.059141
C	-3.260520	0.026592	0.072799
C	3.947463	-0.711420	-0.501121
C	-1.267327	-0.800963	1.112563
C	2.758634	-2.549616	0.465547
C	-2.146773	-1.879239	-0.848176
C	1.578412	-0.888022	-0.810977
C	-2.301927	0.115964	1.073362
C	3.950723	-1.880142	0.241569
C	-3.194442	-0.970112	-0.887708
C	2.766605	-0.206092	-1.021355
C	-6.663950	2.389271	1.732054
C	-7.164805	0.497533	-2.374658
C	5.045275	2.864357	-1.811238
C	8.145521	0.421404	-0.029506
H	-0.528118	-0.735984	1.900688
H	2.764523	-3.452231	1.063997
H	-2.084258	-2.646857	-1.608439
H	0.664902	-0.495302	-1.237884
H	-2.370968	0.895522	1.821407
H	4.875659	-2.264726	0.651149
H	-3.924964	-1.036186	-1.683094
H	2.767914	0.703203	-1.609318
H	-5.761228	2.295970	2.336625
H	-7.430721	1.717719	2.118218
H	-7.023632	3.413622	1.786665
H	-6.982498	0.628473	-3.438216
H	-7.439253	-0.539798	-2.182107
H	-7.980936	1.152325	-2.068127
H	5.975667	3.412772	-1.953040
H	5.016092	2.015918	-2.495054
H	4.206772	3.520181	-2.031692
H	9.078671	0.818501	-0.420672
H	8.225453	0.321361	1.053521
H	7.959389	-0.557514	-0.472112

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	1.770487
S1	C12	1.769341
S2	P4	1.914618
S3	P5	1.911998
P4	O8	1.591064
P4	O9	1.591245
P4	O6	1.617386
P5	O10	1.587029
P5	O11	1.592747
P5	O7	1.626010
O6	C14	1.371611
O7	C15	1.378399
O8	C24	1.431315
O9	C25	1.432345
O10	C26	1.436273
O11	C27	1.431500
C12	C16	1.392784
C12	C18	1.388823
C13	C17	1.392584
C13	C19	1.391229
C14	C20	1.388530
C14	C22	1.385770
C15	C23	1.385794
C15	C21	1.384742
C16	H28	1.082494
C16	C20	1.383000
C17	H29	1.083001
C17	C21	1.385438
C18	C22	1.387691
C18	H30	1.082195
C19	C23	1.386034
C19	H31	1.082118
C20	H32	1.082612
C21	H33	1.082205
C22	H34	1.081974
C23	H35	1.082829
C24	H36	1.090467
C24	H38	1.087037
C24	H37	1.089974
C25	H41	1.090314
C25	H39	1.086985
C25	H40	1.090162
C26	H43	1.090094
C26	H42	1.089264
C26	H44	1.087103
C27	H46	1.090571
C27	H45	1.086953
C27	H47	1.090333

Solvation input


CPCM Dielectric	-0.03394150Eh
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	-2950.73697930	Eh
Nuclear Repulsion	3262.33080470	Eh
Electronic Energy	-6213.06778400	Eh
One Electron Energy	-10556.12012461	Eh
Two Electron Energy	4343.05234061	Eh
Potential Energy	-5893.28566565	Eh
Kinetic Energy	2942.54868635	Eh
Virial Ratio	2.00278272
Dispersion correction	-0.023637245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17897	-0.13885	0.04011
y	6.71536	-5.58903	1.12633
z	-8.08920	5.91996	-2.16924
μ [Debye]			6.21355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7369793	Eh
Final Single Point Energy	-2950.76061655
CPCM Dielectric	-0.0339415	Eh
Nuclear Repulsion	3262.3308047	Eh
Dispersion correction	-0.023637245	Eh

Report data

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