Temephos_CONF46_octanol

Title:	Temephos_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392448
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_CONF46_octanol
S	-0.042308	-3.151362	-0.300371
S	-4.700271	1.012307	2.804122
S	4.603523	1.352519	-2.488463
P	-5.619700	0.855288	1.131168
P	5.633827	0.864570	-0.949633
O	-4.718931	0.466558	-0.155102
O	4.830283	0.154567	0.263179
O	-6.362125	2.156033	0.595097
O	-6.767006	-0.241543	1.004506
O	6.812513	-0.188331	-1.147911
O	6.380205	2.039474	-0.175706
C	-1.398108	-2.016910	-0.220686
C	1.379356	-2.109964	-0.145032
C	-3.634368	-0.376220	-0.134242
C	3.699993	-0.610600	0.094465
C	-1.402253	-0.802345	-0.902431
C	1.446145	-1.066004	0.773820
C	-2.529077	-2.404523	0.488952
C	2.492191	-2.407057	-0.923898
C	-2.508858	0.026477	-0.839618
C	2.596339	-0.302665	0.876534
C	-3.656411	-1.596749	0.520801
C	3.660556	-1.671003	-0.795728
C	-5.783184	3.456610	0.745117
C	-7.758691	-0.384335	2.028558
C	7.731432	-0.055139	-2.238762
C	5.774769	3.329028	-0.032297
H	-0.540072	-0.488326	-1.476563
H	0.598784	-0.830611	1.404727
H	-2.542274	-3.343966	1.026822
H	2.456343	-3.213524	-1.645331
H	-2.505913	0.978070	-1.355837
H	2.640305	0.521719	1.576925
H	-4.533293	-1.934926	1.056938
H	4.521416	-1.932000	-1.397353
H	-5.685921	3.721381	1.798198
H	-6.462088	4.154384	0.260716
H	-4.806412	3.517178	0.263520
H	-8.370354	0.514104	2.114333
H	-8.390345	-1.218682	1.734749
H	-7.298888	-0.603951	2.992358
H	8.420186	-0.893113	-2.167111
H	7.211985	-0.098302	-3.196372
H	8.294254	0.876493	-2.171758
H	5.609242	3.793206	-1.004647
H	4.828214	3.268239	0.506138
H	6.471297	3.935618	0.541203

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	1.769115
S1	C12	1.769611
S2	P4	1.915406
S3	P5	1.915103
P4	O9	1.592292
P4	O8	1.590756
P4	O6	1.617710
P5	O11	1.592621
P5	O7	1.618858
P5	O10	1.592864
O6	C14	1.373676
O7	C15	1.375318
O8	C24	1.431495
O9	C25	1.432659
O10	C26	1.432518
O11	C27	1.431806
C12	C16	1.392825
C12	C18	1.390295
C13	C17	1.392337
C13	C19	1.390431
C14	C22	1.385373
C14	C20	1.387982
C15	C23	1.385082
C15	C21	1.387266
C16	H28	1.082401
C16	C20	1.384004
C17	C21	1.384263
C17	H29	1.082347
C18	C22	1.387226
C18	H30	1.082604
C19	C23	1.386824
C19	H31	1.082654
C20	H32	1.082599
C21	H33	1.082631
C22	H34	1.082002
C23	H35	1.082198
C24	H36	1.090203
C24	H37	1.087402
C24	H38	1.090728
C25	H41	1.090211
C25	H40	1.086943
C25	H39	1.090267
C26	H43	1.090278
C26	H44	1.090503
C26	H42	1.087068
C27	H47	1.087201
C27	H46	1.090676
C27	H45	1.090103

Solvation input


CPCM Dielectric	-0.03109880Eh
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	-2950.73594597	Eh
Nuclear Repulsion	3261.06257115	Eh
Electronic Energy	-6211.79851712	Eh
One Electron Energy	-10553.82041126	Eh
Two Electron Energy	4342.02189414	Eh
Potential Energy	-5893.27347560	Eh
Kinetic Energy	2942.53752964	Eh
Virial Ratio	2.00278617
Dispersion correction	-0.022929013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08486	0.06432	-0.02055
y	8.57275	-7.31454	1.25821
z	0.48162	-0.43039	0.05122
μ [Debye]			3.20119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73594597	Eh
Final Single Point Energy	-2950.75887498
CPCM Dielectric	-0.0310988	Eh
Nuclear Repulsion	3261.06257115	Eh
Dispersion correction	-0.022929013	Eh

Report data

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