Temephos_CONF481_octanol

Title:	Temephos_CONF481_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392437
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_CONF481_octanol
S	-0.017628	-2.770431	1.224869
S	-4.580176	2.515320	-0.761214
S	6.337119	-0.484603	0.694269
P	-5.650745	1.036433	-0.189388
P	5.717066	0.673629	-0.698962
O	-5.152940	-0.450987	-0.582009
O	4.124066	0.963766	-0.727551
O	-7.101346	1.040373	-0.836510
O	-5.834906	0.858052	1.386951
O	6.293517	2.156702	-0.721830
O	5.941594	0.222358	-2.208186
C	-1.519988	-2.012433	0.672920
C	1.207308	-1.645849	0.618229
C	-3.941481	-0.949822	-0.148784
C	3.179796	0.067640	-0.289031
C	-2.661772	-2.188343	1.448406
C	2.116831	-2.074326	-0.339877
C	-1.603976	-1.306225	-0.523362
C	1.291798	-0.349961	1.120227
C	-3.877047	-1.663453	1.036358
C	3.109831	-1.219645	-0.796204
C	-2.811524	-0.762369	-0.928498
C	2.274674	0.510328	0.664550
C	-8.054703	-0.006977	-0.598239
C	-5.936072	1.986813	2.260279
C	6.453656	2.900219	0.491786
C	7.213880	-0.272205	-2.642702
H	-2.610291	-2.728684	2.385534
H	2.051191	-3.075450	-0.745329
H	-0.730169	-1.169671	-1.146901
H	0.592208	-0.008421	1.872113
H	-4.762749	-1.812666	1.639665
H	3.802828	-1.561007	-1.554384
H	-2.874444	-0.215443	-1.859942
H	2.346094	1.517008	1.056037
H	-8.072048	-0.317558	0.446454
H	-7.843193	-0.868120	-1.231058
H	-9.029908	0.396535	-0.859166
H	-6.767858	2.634790	1.982905
H	-6.112036	1.590579	3.257238
H	-5.011684	2.563467	2.259444
H	6.801795	3.889081	0.205177
H	5.508724	2.997394	1.027573
H	7.192402	2.431709	1.141597
H	7.984632	0.494324	-2.559269
H	7.510095	-1.150431	-2.068863
H	7.098042	-0.549306	-3.687278

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	1.770075
S1	C12	1.770959
S2	P4	1.913167
S3	P5	1.914957
P4	O9	1.597053
P4	O8	1.588403
P4	O6	1.616904
P5	O11	1.591168
P5	O7	1.619458
P5	O10	1.591328
O6	C14	1.379911
O7	C15	1.373677
O8	C24	1.436177
O9	C25	1.430747
O10	C26	1.432245
O11	C27	1.432518
C12	C16	1.391400
C12	C18	1.391716
C13	C19	1.392288
C13	C17	1.388809
C14	C20	1.384912
C14	C22	1.385603
C15	C23	1.387276
C15	C21	1.385360
C16	H28	1.082972
C16	C20	1.386429
C17	H29	1.082104
C17	C21	1.387358
C18	C22	1.384950
C18	H30	1.082121
C19	H31	1.082316
C19	C23	1.383396
C20	H32	1.081994
C21	H33	1.082409
C22	H34	1.081977
C23	H35	1.082482
C24	H36	1.090021
C24	H38	1.087166
C24	H37	1.089387
C25	H41	1.089506
C25	H39	1.090265
C25	H40	1.087149
C26	H42	1.086827
C26	H43	1.090599
C26	H44	1.089725
C27	H47	1.086896
C27	H46	1.090099
C27	H45	1.090223

Solvation input


CPCM Dielectric	-0.03281891Eh
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	-2950.73605085	Eh
Nuclear Repulsion	3269.27051651	Eh
Electronic Energy	-6220.00656736	Eh
One Electron Energy	-10570.24745877	Eh
Two Electron Energy	4350.24089141	Eh
Potential Energy	-5893.30248278	Eh
Kinetic Energy	2942.56643193	Eh
Virial Ratio	2.00277636
Dispersion correction	-0.023503187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31442	1.69191	-0.62251
y	3.19865	-3.09461	0.10404
z	3.01751	-2.39964	0.61787
μ [Debye]			2.24501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73605085	Eh
Final Single Point Energy	-2950.75955404
CPCM Dielectric	-0.03281891	Eh
Nuclear Repulsion	3269.27051651	Eh
Dispersion correction	-0.023503187	Eh

Report data

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