Temephos_CONF95_octanol

Title:	Temephos_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392250
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_CONF95_octanol
S	-0.063055	-3.876411	-0.179759
S	-2.892009	2.007056	1.852010
S	3.518803	1.419856	-2.742477
P	-4.535539	1.309712	1.159158
P	4.548633	1.233564	-1.138502
O	-4.620575	-0.301596	1.018192
O	4.600374	-0.244390	-0.481864
O	-4.973619	1.748381	-0.304884
O	-5.864062	1.604497	1.984557
O	6.105188	1.556234	-1.225583
O	4.111085	2.109488	0.116187
C	-1.408849	-2.777948	0.170788
C	1.295882	-2.741132	-0.267368
C	-3.540388	-1.098005	0.719367
C	3.485646	-1.053806	-0.416998
C	-2.164496	-2.962813	1.321038
C	1.480612	-1.747141	0.690436
C	-1.741978	-1.756432	-0.714810
C	2.224205	-2.888989	-1.291799
C	-3.234579	-2.122862	1.597129
C	2.567370	-0.892577	0.610396
C	-2.800226	-0.908238	-0.440455
C	3.324249	-2.046886	-1.366763
C	-4.826795	3.100702	-0.755001
C	-5.895247	1.453283	3.407948
C	6.891182	1.091024	-2.328117
C	3.573334	3.427417	-0.049427
H	-1.914939	-3.751025	2.019285
H	0.775336	-1.627416	1.502940
H	-1.171586	-1.614207	-1.623696
H	2.088133	-3.651914	-2.047545
H	-3.818242	-2.260995	2.498142
H	2.705144	-0.122659	1.358471
H	-3.051013	-0.124329	-1.143245
H	4.044847	-2.162184	-2.165972
H	-3.788826	3.425879	-0.685900
H	-5.461230	3.777671	-0.182984
H	-5.138127	3.113864	-1.796360
H	-5.205545	2.146442	3.889561
H	-6.910948	1.681543	3.720597
H	-5.652184	0.432537	3.705170
H	6.524143	1.498252	-3.270274
H	7.905158	1.442958	-2.156064
H	6.896032	0.001661	-2.380472
H	2.642678	3.400758	-0.615525
H	3.375260	3.805398	0.950214
H	4.283100	4.088509	-0.546990

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	1.772919
S1	C12	1.772192
S2	P4	1.915078
S3	P5	1.915200
P4	O9	1.591589
P4	O8	1.589894
P4	O6	1.619696
P5	O11	1.591520
P5	O10	1.592031
P5	O7	1.618085
O6	C14	1.374906
O7	C15	1.379123
O8	C24	1.432807
O9	C25	1.431740
O10	C26	1.431708
O11	C27	1.433018
C12	C18	1.392391
C12	C16	1.388615
C13	C17	1.392671
C13	C19	1.390361
C14	C20	1.383589
C14	C22	1.388898
C15	C21	1.387359
C15	C23	1.383586
C16	C20	1.388100
C16	H28	1.082176
C17	C21	1.384821
C17	H29	1.082548
C18	H30	1.082427
C18	C22	1.383688
C19	C23	1.387391
C19	H31	1.082461
C20	H32	1.082390
C21	H33	1.082299
C22	H34	1.082276
C23	H35	1.082262
C24	H36	1.089906
C24	H37	1.089953
C24	H38	1.086982
C25	H41	1.090570
C25	H40	1.086969
C25	H39	1.090004
C26	H44	1.090631
C26	H42	1.090051
C26	H43	1.087018
C27	H47	1.090128
C27	H46	1.086915
C27	H45	1.089632

Solvation input


CPCM Dielectric	-0.03095192Eh
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	-2950.73692251	Eh
Nuclear Repulsion	3355.78890721	Eh
Electronic Energy	-6306.52582972	Eh
One Electron Energy	-10743.57377500	Eh
Two Electron Energy	4437.04794528	Eh
Potential Energy	-5893.29340409	Eh
Kinetic Energy	2942.55648158	Eh
Virial Ratio	2.00278005
Dispersion correction	-0.023588244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78665	0.40599	-0.38065
y	9.98255	-8.88161	1.10094
z	1.15052	-0.71925	0.43127
μ [Debye]			3.15732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73692251	Eh
Final Single Point Energy	-2950.76051075
CPCM Dielectric	-0.03095192	Eh
Nuclear Repulsion	3355.78890721	Eh
Dispersion correction	-0.023588244	Eh

Report data

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