Temephos_CONF93_octanol

Title:	Temephos_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392252
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_CONF93_octanol
S	-0.140511	-3.858741	-0.450129
S	-2.870373	1.969329	1.822711
S	3.944296	1.252755	-2.763548
P	-4.531158	1.339878	1.107050
P	4.616375	1.122782	-0.974251
O	-4.643035	-0.255892	0.863365
O	4.628214	-0.356122	-0.317180
O	-4.977571	1.877637	-0.322775
O	-5.845345	1.604071	1.964908
O	6.128733	1.551422	-0.729235
O	3.849775	1.937068	0.157769
C	-1.462785	-2.745290	-0.058113
C	1.255491	-2.766744	-0.405177
C	-3.572687	-1.057247	0.543790
C	3.498950	-1.148506	-0.349894
C	-1.756207	-1.667139	-0.889080
C	1.430226	-1.849097	0.627124
C	-2.245363	-2.979990	1.065439
C	2.222924	-2.879311	-1.397503
C	-2.804757	-0.815895	-0.587731
C	2.544264	-1.027679	0.649249
C	-3.304379	-2.136222	1.368455
C	3.351130	-2.072735	-1.368978
C	-4.870030	3.267707	-0.650800
C	-5.858250	1.383903	3.379254
C	7.147512	1.288444	-1.699388
C	3.306965	3.238039	-0.093641
H	-1.163800	-1.485535	-1.776615
H	0.694875	-1.762676	1.416847
H	-2.024092	-3.813319	1.719902
H	2.095820	-3.585363	-2.208287
H	-3.029402	0.014199	-1.245295
H	2.675567	-0.315086	1.452914
H	-3.909531	-2.312235	2.248732
H	4.102572	-2.158179	-2.143073
H	-5.207387	3.370195	-1.679042
H	-3.837815	3.609446	-0.575895
H	-5.503446	3.877080	-0.005766
H	-5.629413	0.345447	3.622372
H	-5.149399	2.040021	3.883863
H	-6.864911	1.613171	3.719755
H	7.275540	0.218050	-1.860628
H	6.919760	1.774198	-2.647735
H	8.069160	1.701058	-1.297492
H	2.537366	3.198515	-0.863991
H	2.862205	3.571539	0.840509
H	4.083029	3.944071	-0.390274

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	1.772935
S1	C12	1.772529
S2	P4	1.914833
S3	P5	1.915768
P4	O9	1.591479
P4	O8	1.591499
P4	O6	1.618141
P5	O11	1.591291
P5	O10	1.590909
P5	O7	1.618345
O6	C14	1.374752
O7	C15	1.379920
O8	C24	1.432292
O9	C25	1.431438
O10	C26	1.431176
O11	C27	1.431913
C12	C16	1.392484
C12	C18	1.389202
C13	C19	1.390435
C13	C17	1.392212
C14	C22	1.384286
C14	C20	1.388635
C15	C21	1.387195
C15	C23	1.383684
C16	H28	1.082425
C16	C20	1.383794
C17	C21	1.384304
C17	H29	1.082530
C18	C22	1.387544
C18	H30	1.082460
C19	C23	1.387165
C19	H31	1.082606
C20	H32	1.082549
C21	H33	1.082084
C22	H34	1.082625
C23	H35	1.082215
C24	H37	1.089892
C24	H38	1.090239
C24	H36	1.087012
C25	H39	1.090809
C25	H41	1.087139
C25	H40	1.089766
C26	H42	1.090015
C26	H43	1.089582
C26	H44	1.086833
C27	H45	1.089626
C27	H46	1.087046
C27	H47	1.090297

Solvation input


CPCM Dielectric	-0.03054552Eh
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	-2950.73659955	Eh
Nuclear Repulsion	3357.04306375	Eh
Electronic Energy	-6307.77966330	Eh
One Electron Energy	-10746.06673307	Eh
Two Electron Energy	4438.28706977	Eh
Potential Energy	-5893.30324425	Eh
Kinetic Energy	2942.56664470	Eh
Virial Ratio	2.00277647
Dispersion correction	-0.023541051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21695	0.70933	-0.50762
y	10.76317	-9.47941	1.28376
z	2.41228	-1.74096	0.67132
μ [Debye]			3.90179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73659955	Eh
Final Single Point Energy	-2950.7601406
CPCM Dielectric	-0.03054552	Eh
Nuclear Repulsion	3357.04306375	Eh
Dispersion correction	-0.023541051	Eh

Report data

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