Temephos_CONF485_octanol

Title:	Temephos_CONF485_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392435
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_CONF485_octanol
S	0.055414	-3.725438	-0.371455
S	-6.142876	2.056149	1.639945
S	3.717827	1.926689	1.000103
P	-5.052549	0.945340	0.529269
P	4.883156	1.334602	-0.399686
O	-4.472169	-0.320735	1.343163
O	4.807138	-0.237877	-0.769098
O	-3.798250	1.633957	-0.177816
O	-5.747852	0.215191	-0.704313
O	4.704906	1.974567	-1.846038
O	6.447897	1.509194	-0.169666
C	-1.259624	-2.642819	0.112137
C	1.437727	-2.623571	-0.462582
C	-3.407224	-1.080548	0.896908
C	3.665963	-0.996256	-0.662969
C	-1.077788	-1.620997	1.040249
C	1.419973	-1.514105	-1.304019
C	-2.527272	-2.880231	-0.408277
C	2.581407	-2.912864	0.271303
C	-2.148179	-0.830473	1.421290
C	2.528231	-0.691268	-1.398404
C	-3.607719	-2.106411	-0.010032
C	3.701310	-2.100417	0.169633
C	-3.020986	2.640547	0.478630
C	-6.475992	0.970679	-1.678132
C	4.627874	3.394358	-2.016006
C	7.043186	1.236811	1.102808
H	-0.102397	-1.431841	1.469532
H	0.539215	-1.285514	-1.890182
H	-2.681801	-3.666648	-1.136171
H	2.602658	-3.767411	0.935111
H	-2.006993	-0.037013	2.144311
H	2.508992	0.163241	-2.062632
H	-4.592688	-2.309067	-0.408668
H	4.592868	-2.323466	0.741601
H	-3.643290	3.485742	0.772422
H	-2.277083	2.975135	-0.239805
H	-2.514229	2.243657	1.358274
H	-7.016122	0.254538	-2.291865
H	-7.191479	1.642929	-1.202297
H	-5.800193	1.548147	-2.309046
H	3.786243	3.810797	-1.462115
H	5.550049	3.880909	-1.697272
H	4.480678	3.571917	-3.078263
H	8.111078	1.403692	0.986981
H	6.654984	1.908433	1.868292
H	6.875491	0.203177	1.407625

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	1.770086
S1	C12	1.770664
S2	P4	1.912148
S3	P5	1.915194
P4	O9	1.593201
P4	O8	1.596067
P4	O6	1.613137
P5	O11	1.591165
P5	O10	1.591623
P5	O7	1.617076
O6	C14	1.382233
O7	C15	1.374293
O8	C24	1.431183
O9	C25	1.431528
O10	C26	1.432002
O11	C27	1.430997
C12	C18	1.390729
C12	C16	1.392328
C13	C19	1.389346
C13	C17	1.392568
C14	C20	1.386618
C14	C22	1.383883
C15	C23	1.383346
C15	C21	1.388638
C16	H28	1.082336
C16	C20	1.384145
C17	H29	1.082393
C17	C21	1.383548
C18	H30	1.082664
C18	C22	1.387358
C19	H31	1.082286
C19	C23	1.387296
C20	H32	1.082715
C21	H33	1.082476
C22	H34	1.081732
C23	H35	1.082485
C24	H36	1.089922
C24	H38	1.089999
C24	H37	1.086964
C25	H41	1.090058
C25	H40	1.090991
C25	H39	1.086861
C26	H43	1.090289
C26	H42	1.090211
C26	H44	1.087007
C27	H47	1.090612
C27	H46	1.089836
C27	H45	1.087041

Solvation input


CPCM Dielectric	-0.03261310Eh
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	-2950.73597882	Eh
Nuclear Repulsion	3332.73882500	Eh
Electronic Energy	-6283.47480382	Eh
One Electron Energy	-10696.40535153	Eh
Two Electron Energy	4412.93054771	Eh
Potential Energy	-5893.30257638	Eh
Kinetic Energy	2942.56659756	Eh
Virial Ratio	2.00277628
Dispersion correction	-0.023829573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.65245	-5.44673	2.20572
y	9.45202	-8.55536	0.89666
z	-6.07982	4.52179	-1.55803
μ [Debye]			7.23259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73597882	Eh
Final Single Point Energy	-2950.7598084
CPCM Dielectric	-0.0326131	Eh
Nuclear Repulsion	3332.738825	Eh
Dispersion correction	-0.023829573	Eh

Report data

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