Temephos_CONF252_octanol

Title:	Temephos_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392504
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_CONF252_octanol
S	-0.040128	-2.530131	-0.519355
S	-6.760510	-0.988863	-0.501263
S	6.689543	-1.192364	0.195826
P	-6.131888	0.726204	0.074822
P	6.183002	0.637969	-0.044493
O	-4.757193	0.736178	0.927067
O	4.636539	1.001431	0.250707
O	-7.077077	1.564254	1.043555
O	-5.791045	1.799589	-1.048987
O	6.913893	1.723444	0.861639
O	6.351748	1.274641	-1.493001
C	-1.416179	-1.507149	-0.070421
C	1.334524	-1.435406	-0.295185
C	-3.663711	-0.023200	0.567011
C	3.570874	0.161341	0.042357
C	-1.573006	-0.221518	-0.581177
C	1.582392	-0.830839	0.934223
C	-2.394543	-2.040867	0.761033
C	2.216618	-1.234127	-1.349269
C	-2.692780	0.526240	-0.257055
C	2.696300	-0.028184	1.102764
C	-3.528497	-1.304553	1.071885
C	3.343057	-0.440672	-1.183617
C	-7.788184	0.929673	2.111982
C	-6.636871	1.968848	-2.192242
C	7.144671	1.486172	2.254013
C	7.575065	1.123792	-2.221991
H	-0.823078	0.204883	-1.234977
H	0.909701	-0.987596	1.767423
H	-2.277689	-3.034704	1.173734
H	2.028475	-1.690320	-2.312448
H	-2.807887	1.529812	-0.645860
H	2.890992	0.443743	2.057447
H	-4.286763	-1.720773	1.721766
H	4.011116	-0.279242	-2.019288
H	-7.104186	0.481642	2.832949
H	-8.466820	0.165916	1.733003
H	-8.364752	1.707512	2.605216
H	-6.175179	2.737074	-2.806032
H	-6.710542	1.045934	-2.766476
H	-7.634505	2.296323	-1.900863
H	7.784804	0.617031	2.403319
H	7.644459	2.370219	2.640439
H	6.207657	1.343219	2.793065
H	7.813262	0.071568	-2.377279
H	7.422659	1.602315	-3.185707
H	8.402822	1.612210	-1.707813

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	1.771537
S1	C12	1.772442
S2	P4	1.915331
S3	P5	1.914277
P4	O8	1.591903
P4	O6	1.617469
P4	O9	1.590998
P5	O7	1.615796
P5	O11	1.591227
P5	O10	1.591708
O6	C14	1.379129
O7	C15	1.372881
O8	C24	1.431748
O9	C25	1.432167
O10	C26	1.431175
O11	C27	1.432022
C12	C18	1.390456
C12	C16	1.392233
C13	C17	1.392259
C13	C19	1.389135
C14	C20	1.386967
C14	C22	1.383852
C15	C21	1.387538
C15	C23	1.384678
C16	C20	1.384952
C16	H28	1.082434
C17	C21	1.383276
C17	H29	1.082270
C18	C22	1.387314
C18	H30	1.082446
C19	C23	1.387759
C19	H31	1.082231
C20	H32	1.082394
C21	H33	1.082608
C22	H34	1.081920
C23	H35	1.081993
C24	H38	1.086620
C24	H36	1.090128
C24	H37	1.089723
C25	H39	1.086310
C25	H41	1.089686
C25	H40	1.089469
C26	H43	1.086578
C26	H42	1.089710
C26	H44	1.090416
C27	H46	1.086720
C27	H47	1.090006
C27	H45	1.089967

Solvation input


CPCM Dielectric	-0.03122331Eh
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	-2950.73691003	Eh
Nuclear Repulsion	3226.48863685	Eh
Electronic Energy	-6177.22554688	Eh
One Electron Energy	-10484.69649048	Eh
Two Electron Energy	4307.47094360	Eh
Potential Energy	-5893.30990488	Eh
Kinetic Energy	2942.57299486	Eh
Virial Ratio	2.00277441
Dispersion correction	-0.022891266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39188	-0.22082	0.17106
y	9.01613	-6.91473	2.10140
z	1.01010	-0.59365	0.41645
μ [Debye]			5.46254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73691003	Eh
Final Single Point Energy	-2950.75980129
CPCM Dielectric	-0.03122331	Eh
Nuclear Repulsion	3226.48863685	Eh
Dispersion correction	-0.022891266	Eh

Report data

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