Temephos_CONF141_octanol

Title:	Temephos_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392572
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_CONF141_octanol
S	-0.098961	-3.463300	0.019297
S	-3.680988	2.286056	0.641112
S	6.338925	-0.864038	0.089418
P	-5.234193	1.254220	0.209817
P	5.411249	0.793939	-0.161910
O	-5.106410	-0.345184	0.418086
O	3.985464	0.714469	-0.917841
O	-5.765919	1.304037	-1.288973
O	-6.566671	1.553069	1.026567
O	5.012484	1.614626	1.142032
O	6.132763	1.912996	-1.034846
C	-1.588633	-2.508349	0.123582
C	1.106426	-2.189554	-0.245580
C	-3.928124	-1.042315	0.297876
C	3.057386	-0.272453	-0.663441
C	-2.036616	-1.773358	-0.970803
C	1.089349	-1.003899	0.483970
C	-2.332690	-2.520123	1.296618
C	2.114343	-2.409394	-1.178295
C	-3.201263	-1.030861	-0.885405
C	2.060743	-0.040266	0.271817
C	-3.507446	-1.787014	1.386005
C	3.099832	-1.454503	-1.382621
C	-5.900666	2.549671	-1.982891
C	-6.533637	1.744185	2.444633
C	5.944372	1.777818	2.217838
C	6.739930	1.587735	-2.290279
H	-1.473376	-1.772371	-1.895129
H	0.316257	-0.820579	1.218999
H	-1.990788	-3.085946	2.153433
H	2.132413	-3.322586	-1.759450
H	-3.544914	-0.467579	-1.743640
H	2.036807	0.888407	0.827337
H	-4.084042	-1.786865	2.302097
H	3.876329	-1.623213	-2.117005
H	-6.163128	2.306767	-3.009436
H	-4.964240	3.108418	-1.975836
H	-6.691430	3.158520	-1.544293
H	-6.064374	0.900390	2.952786
H	-6.005216	2.662452	2.701078
H	-7.568367	1.821721	2.770224
H	5.453903	2.403955	2.959410
H	6.195252	0.816261	2.666330
H	6.856465	2.272562	1.881438
H	7.563263	0.884910	-2.157913
H	6.012840	1.167848	-2.987205
H	7.125489	2.518433	-2.699723

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	1.773569
S1	C12	1.772549
S2	P4	1.913935
S3	P5	1.916412
P4	O9	1.591191
P4	O8	1.591096
P4	O6	1.617961
P5	O11	1.592133
P5	O10	1.591479
P5	O7	1.615738
O6	C14	1.374336
O7	C15	1.378428
O8	C24	1.432230
O9	C25	1.431268
O10	C26	1.432622
O11	C27	1.431977
C12	C16	1.392329
C12	C18	1.389163
C13	C17	1.392233
C13	C19	1.390749
C14	C22	1.384042
C14	C20	1.388745
C15	C21	1.386332
C15	C23	1.384292
C16	H28	1.082413
C16	C20	1.383834
C17	H29	1.082379
C17	C21	1.384631
C18	C22	1.387620
C18	H30	1.082213
C19	C23	1.387355
C19	H31	1.082584
C20	H32	1.082566
C21	H33	1.082409
C22	H34	1.082445
C23	H35	1.082003
C24	H37	1.090478
C24	H38	1.090125
C24	H36	1.087053
C25	H39	1.091062
C25	H40	1.090049
C25	H41	1.087514
C26	H44	1.090803
C26	H43	1.090265
C26	H42	1.087445
C27	H47	1.087428
C27	H45	1.090578
C27	H46	1.091179

Solvation input


CPCM Dielectric	-0.03118803Eh
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	-2950.73681827	Eh
Nuclear Repulsion	3294.91848153	Eh
Electronic Energy	-6245.65529980	Eh
One Electron Energy	-10621.78930332	Eh
Two Electron Energy	4376.13400352	Eh
Potential Energy	-5893.29276818	Eh
Kinetic Energy	2942.55594992	Eh
Virial Ratio	2.00278019
Dispersion correction	-0.023336887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32362	0.35632	-0.96730
y	9.84977	-8.33696	1.51280
z	0.33900	-0.44723	-0.10823
μ [Debye]			4.57238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73681827	Eh
Final Single Point Energy	-2950.76015516
CPCM Dielectric	-0.03118803	Eh
Nuclear Repulsion	3294.91848153	Eh
Dispersion correction	-0.023336887	Eh

Report data

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