Temephos_CONF137_octanol

Title:	Temephos_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392577
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_CONF137_octanol
S	0.021667	-4.159545	0.292858
S	-2.077026	1.998844	1.473091
S	3.048554	1.150809	-3.053753
P	-3.868683	1.521291	0.986547
P	3.926943	1.165187	-1.350232
O	-4.197975	-0.062368	0.931270
O	4.363615	-0.278960	-0.757351
O	-4.393497	1.964452	-0.448484
O	-5.041088	2.044461	1.927216
O	5.373182	1.813851	-1.244818
O	3.126688	1.875049	-0.165102
C	-1.276953	-2.956377	0.451929
C	1.376230	-3.045549	0.003505
C	-3.229243	-1.021843	0.747958
C	3.382537	-1.214259	-0.498453
C	-2.042531	-2.911623	1.610188
C	1.745879	-2.129752	0.984281
C	-1.523906	-2.049012	-0.574989
C	2.048662	-3.066605	-1.211702
C	-3.023242	-1.940819	1.761126
C	2.744360	-1.205295	0.733790
C	-2.494318	-1.074356	-0.427860
C	3.058661	-2.148859	-1.466882
C	-4.193480	3.300944	-0.922395
C	-4.938762	1.943830	3.350566
C	5.618065	3.103898	-1.816077
C	1.712249	2.102866	-0.191207
H	-1.857079	-3.611769	2.414365
H	1.241689	-2.121861	1.941992
H	-0.948797	-2.088889	-1.491139
H	1.768125	-3.777553	-1.977713
H	-3.606521	-1.887571	2.671638
H	3.026351	-0.486590	1.492254
H	-2.679973	-0.367839	-1.226956
H	3.574220	-2.152799	-2.418058
H	-4.694788	4.028370	-0.283220
H	-4.627464	3.344745	-1.918013
H	-3.131586	3.540438	-0.982578
H	-4.817660	0.907247	3.668430
H	-4.105249	2.537643	3.726322
H	-5.868765	2.332339	3.757555
H	4.990683	3.868258	-1.355954
H	6.661486	3.336171	-1.619988
H	5.448349	3.095169	-2.892986
H	1.491344	2.759803	0.646943
H	1.405517	2.588488	-1.117942
H	1.161095	1.169478	-0.075025

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	1.777513
S1	C12	1.777451
S2	P4	1.916981
S3	P5	1.916705
P4	O9	1.591571
P4	O8	1.590954
P4	O6	1.618476
P5	O10	1.588548
P5	O11	1.596510
P5	O7	1.621034
O6	C14	1.375732
O7	C15	1.379973
O8	C24	1.432065
O9	C25	1.430567
O10	C26	1.431966
O11	C27	1.432906
C12	C18	1.392429
C12	C16	1.389128
C13	C17	1.391850
C13	C19	1.389005
C14	C20	1.383280
C14	C22	1.387595
C15	C21	1.387722
C15	C23	1.384279
C16	C20	1.388177
C16	H28	1.082265
C17	C21	1.383593
C17	H29	1.082349
C18	H30	1.082438
C18	C22	1.383221
C19	C23	1.388334
C19	H31	1.082091
C20	H32	1.082627
C21	H33	1.082277
C22	H34	1.082677
C23	H35	1.081921
C24	H38	1.090229
C24	H36	1.090414
C24	H37	1.086976
C25	H39	1.090966
C25	H40	1.090207
C25	H41	1.086961
C26	H44	1.090235
C26	H43	1.086798
C26	H42	1.090673
C27	H45	1.087594
C27	H46	1.090299
C27	H47	1.090175

Solvation input


CPCM Dielectric	-0.02990488Eh
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	-2950.73362026	Eh
Nuclear Repulsion	3465.75630221	Eh
Electronic Energy	-6416.48992247	Eh
One Electron Energy	-10962.86235121	Eh
Two Electron Energy	4546.37242874	Eh
Potential Energy	-5893.29721457	Eh
Kinetic Energy	2942.56359431	Eh
Virial Ratio	2.00277650
Dispersion correction	-0.025912318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.43657	4.18828	-1.24829
y	13.19799	-11.40761	1.79038
z	3.69789	-2.66074	1.03715
μ [Debye]			6.14220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73362026	Eh
Final Single Point Energy	-2950.75953258
CPCM Dielectric	-0.02990488	Eh
Nuclear Repulsion	3465.75630221	Eh
Dispersion correction	-0.025912318	Eh

Report data

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