Temephos_CONF123_octanol

Title:	Temephos_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392589
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_CONF123_octanol
S	0.134269	-3.555567	0.356974
S	-4.614498	1.005789	2.716802
S	3.569729	2.221853	-0.614604
P	-5.091164	1.138573	0.866540
P	5.110468	1.112336	-0.864292
O	-4.628243	-0.074312	-0.093541
O	4.829320	-0.402270	-1.361205
O	-4.525155	2.373827	0.040278
O	-6.643736	1.206448	0.520729
O	6.180996	1.582866	-1.944350
O	6.028833	0.832177	0.404663
C	-1.238370	-2.446895	0.205788
C	1.506147	-2.560749	-0.153352
C	-3.488315	-0.828118	0.048600
C	3.723654	-1.108411	-0.940227
C	-1.133340	-1.075852	0.416849
C	2.603366	-2.448369	0.691865
C	-2.482894	-2.998879	-0.083357
C	1.532551	-1.950435	-1.405459
C	-2.251297	-0.262488	0.321653
C	3.721941	-1.727013	0.297747
C	-3.609458	-2.194702	-0.144504
C	2.633314	-1.207003	-1.792331
C	-4.611162	3.706195	0.554428
C	-7.586732	0.371451	1.201963
C	5.762664	2.118730	-3.204703
C	6.345240	1.878242	1.329969
H	-0.178264	-0.623236	0.649294
H	2.589592	-2.915120	1.668299
H	-2.583705	-4.061669	-0.265274
H	0.689645	-2.042888	-2.078156
H	-2.140317	0.805298	0.458320
H	4.577930	-1.648946	0.955462
H	-4.576149	-2.629822	-0.364285
H	2.651890	-0.718588	-2.758150
H	-4.072603	3.798535	1.497929
H	-5.648518	4.010238	0.696686
H	-4.149062	4.354174	-0.185923
H	-7.630707	0.615623	2.263867
H	-8.555699	0.565084	0.748881
H	-7.344753	-0.686060	1.082894
H	6.668384	2.354782	-3.757305
H	5.178574	1.392949	-3.772156
H	5.176901	3.027659	-3.068188
H	5.445982	2.252118	1.818994
H	7.004211	1.441704	2.075768
H	6.861593	2.703460	0.838911

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	1.769787
S1	C12	1.770917
S2	P4	1.915284
S3	P5	1.915006
P4	O8	1.590260
P4	O9	1.592065
P4	O6	1.614664
P5	O11	1.591267
P5	O10	1.591840
P5	O7	1.618641
O6	C14	1.373995
O7	C15	1.377808
O8	C24	1.430717
O9	C25	1.431971
O10	C26	1.432006
O11	C27	1.431976
C12	C16	1.391164
C12	C18	1.391809
C13	C17	1.389572
C13	C19	1.393181
C14	C20	1.387339
C14	C22	1.385466
C15	C21	1.383926
C15	C23	1.387315
C16	H28	1.082156
C16	C20	1.385803
C17	C21	1.388126
C17	H29	1.082344
C18	C22	1.385491
C18	H30	1.082949
C19	C23	1.383488
C19	H31	1.082386
C20	H32	1.082202
C21	H33	1.082313
C22	H34	1.082647
C23	H35	1.082451
C24	H37	1.090315
C24	H38	1.086983
C24	H36	1.090306
C25	H39	1.090502
C25	H40	1.087048
C25	H41	1.091357
C26	H42	1.086931
C26	H44	1.089911
C26	H43	1.090836
C27	H47	1.090295
C27	H46	1.086749
C27	H45	1.089768

Solvation input


CPCM Dielectric	-0.03118407Eh
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	-2950.73651135	Eh
Nuclear Repulsion	3302.62406520	Eh
Electronic Energy	-6253.36057655	Eh
One Electron Energy	-10637.15394438	Eh
Two Electron Energy	4383.79336783	Eh
Potential Energy	-5893.29220458	Eh
Kinetic Energy	2942.55569323	Eh
Virial Ratio	2.00278017
Dispersion correction	-0.023221725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31068	0.55525	0.24457
y	9.09194	-8.11328	0.97866
z	-1.75053	0.89917	-0.85136
μ [Debye]			3.35519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73651135	Eh
Final Single Point Energy	-2950.75973308
CPCM Dielectric	-0.03118407	Eh
Nuclear Repulsion	3302.6240652	Eh
Dispersion correction	-0.023221725	Eh

Report data

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