Temephos_CONF833_octanol

Title:	Temephos_CONF833_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392273
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_CONF833_octanol
S	-0.041812	-3.191835	-0.743560
S	-6.309363	-0.293931	-1.183658
S	7.207975	1.420104	0.864943
P	-5.489666	1.017593	-0.052039
P	5.423059	0.980134	0.337686
O	-4.348967	0.485595	0.963453
O	5.112719	-0.591878	0.541329
O	-6.434000	1.794657	0.965970
O	-4.718925	2.214373	-0.763886
O	4.207766	1.630587	1.132651
O	5.019074	1.315355	-1.169708
C	-1.281725	-2.048540	-0.205487
C	1.463135	-2.345155	-0.354129
C	-3.339801	-0.356857	0.545360
C	3.887270	-1.148766	0.228577
C	-2.438600	-2.564971	0.369253
C	1.728218	-1.897621	0.937991
C	-1.163909	-0.675475	-0.400910
C	2.426422	-2.200760	-1.344937
C	-3.477287	-1.721000	0.732358
C	2.933431	-1.283153	1.227440
C	-2.187181	0.173887	-0.014408
C	3.647944	-1.608991	-1.054044
C	-7.395479	1.098924	1.766418
C	-5.258358	2.871117	-1.915845
C	4.135175	3.045138	1.339987
C	5.953632	1.150902	-2.241140
H	-2.536999	-3.629543	0.539707
H	0.993048	-2.021815	1.722693
H	-0.274079	-0.257291	-0.853245
H	2.228511	-2.542838	-2.352537
H	-4.376264	-2.124386	1.179641
H	3.140349	-0.935570	2.231195
H	-2.083065	1.242482	-0.150096
H	4.401454	-1.513121	-1.825336
H	-6.908351	0.415060	2.462476
H	-8.098399	0.543984	1.144720
H	-7.935904	1.854728	2.330585
H	-6.178030	3.402724	-1.670208
H	-4.508637	3.587093	-2.242573
H	-5.451616	2.160653	-2.719428
H	3.300261	3.219029	2.013734
H	5.049813	3.422384	1.798883
H	3.954869	3.570498	0.401962
H	6.329999	0.128923	-2.295931
H	5.416943	1.381376	-3.158084
H	6.793233	1.837336	-2.132293

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	1.770138
S1	C12	1.770319
S2	P4	1.916392
S3	P5	1.912459
P4	O6	1.617232
P4	O8	1.591206
P4	O9	1.591556
P5	O11	1.596187
P5	O10	1.591225
P5	O7	1.615241
O6	C14	1.379472
O7	C15	1.381906
O8	C24	1.431504
O9	C25	1.431541
O10	C26	1.431507
O11	C27	1.431227
C12	C16	1.391182
C12	C18	1.391897
C13	C19	1.389414
C13	C17	1.392885
C14	C20	1.383747
C14	C22	1.386925
C15	C21	1.387658
C15	C23	1.383546
C16	C20	1.386724
C16	H28	1.082613
C17	C21	1.383434
C17	H29	1.082431
C18	H30	1.082258
C18	C22	1.384877
C19	C23	1.388137
C19	H31	1.082333
C20	H32	1.082101
C21	H33	1.082198
C22	H34	1.082195
C23	H35	1.082525
C24	H38	1.087007
C24	H37	1.090213
C24	H36	1.090624
C25	H40	1.086947
C25	H39	1.090294
C25	H41	1.089887
C26	H44	1.090140
C26	H42	1.086855
C26	H43	1.090625
C27	H45	1.090456
C27	H47	1.089940
C27	H46	1.087170

Solvation input


CPCM Dielectric	-0.03252221Eh
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	-2950.73653407	Eh
Nuclear Repulsion	3287.75784564	Eh
Electronic Energy	-6238.49437970	Eh
One Electron Energy	-10606.51265039	Eh
Two Electron Energy	4368.01827068	Eh
Potential Energy	-5893.29571034	Eh
Kinetic Energy	2942.55917627	Eh
Virial Ratio	2.00277900
Dispersion correction	-0.023495818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.14845	4.98252	-1.16593
y	11.09226	-9.41327	1.67899
z	-3.30897	2.82178	-0.48719
μ [Debye]			5.34126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73653407	Eh
Final Single Point Energy	-2950.76002988
CPCM Dielectric	-0.03252221	Eh
Nuclear Repulsion	3287.75784564	Eh
Dispersion correction	-0.023495818	Eh

Report data

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