Temephos_CONF20_octanol

Title:	Temephos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392533
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_CONF20_octanol
S	0.081433	-3.560499	0.687895
S	-3.634858	2.129553	0.317730
S	5.477590	0.683887	1.430861
P	-5.137091	1.002317	-0.054090
P	5.073166	1.236626	-0.357794
O	-4.995339	-0.548624	0.384361
O	4.200550	0.214281	-1.259052
O	-5.575508	0.832271	-1.575007
O	-6.523019	1.378291	0.633226
O	4.219701	2.566152	-0.554703
O	6.308799	1.499164	-1.325319
C	-1.419483	-2.625301	0.580282
C	1.271050	-2.386204	0.099260
C	-3.794979	-1.217614	0.428870
C	3.228634	-0.625369	-0.769367
C	-2.199261	-2.450345	1.716553
C	2.279215	-2.824987	-0.751311
C	-1.845816	-2.102072	-0.637597
C	1.250524	-1.056296	0.508392
C	-3.392244	-1.744929	1.642792
C	3.268731	-1.949202	-1.172591
C	-3.028082	-1.388297	-0.715675
C	2.215891	-0.169880	0.063841
C	-5.649178	1.969896	-2.441667
C	-6.576318	1.762071	2.011713
C	4.531210	3.752592	0.184309
C	7.457102	0.643856	-1.297392
H	-1.873456	-2.848649	2.668676
H	2.300208	-3.852048	-1.093024
H	-1.252234	-2.245324	-1.531237
H	0.475463	-0.697470	1.173254
H	-3.998049	-1.599079	2.528027
H	4.057459	-2.293949	-1.829129
H	-3.356060	-0.989183	-1.666865
H	2.166022	0.866455	0.371279
H	-6.010290	1.605672	-3.399888
H	-4.666895	2.423099	-2.575013
H	-6.345252	2.717820	-2.060309
H	-6.220620	0.960795	2.660959
H	-5.987991	2.661897	2.191916
H	-7.619896	1.964796	2.238454
H	3.804874	4.503379	-0.115927
H	4.446323	3.579176	1.257207
H	5.533760	4.112779	-0.048173
H	8.095005	0.956501	-2.120117
H	7.999353	0.752936	-0.358566
H	7.183702	-0.402595	-1.438529

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	1.772187
S1	C12	1.771701
S2	P4	1.914580
S3	P5	1.915298
P4	O8	1.591953
P4	O9	1.592029
P4	O6	1.617947
P5	O11	1.591169
P5	O10	1.592110
P5	O7	1.618306
O6	C14	1.374916
O7	C15	1.374563
O8	C24	1.432033
O9	C25	1.431906
O10	C26	1.432067
O11	C27	1.432107
C12	C16	1.389163
C12	C18	1.392393
C13	C17	1.390107
C13	C19	1.391569
C14	C20	1.383424
C14	C22	1.388253
C15	C23	1.388292
C15	C21	1.384461
C16	H28	1.082281
C16	C20	1.387898
C17	C21	1.386946
C17	H29	1.082618
C18	C22	1.383229
C18	H30	1.082337
C19	H31	1.082366
C19	C23	1.383941
C20	H32	1.082549
C21	H33	1.082582
C22	H34	1.082416
C23	H35	1.082125
C24	H37	1.089979
C24	H38	1.090570
C24	H36	1.086853
C25	H41	1.086998
C25	H40	1.090087
C25	H39	1.090910
C26	H42	1.086916
C26	H44	1.090362
C26	H43	1.090133
C27	H45	1.086988
C27	H46	1.089646
C27	H47	1.090746

Solvation input


CPCM Dielectric	-0.03164623Eh
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	-2950.73643864	Eh
Nuclear Repulsion	3310.22643361	Eh
Electronic Energy	-6260.96287225	Eh
One Electron Energy	-10652.38820657	Eh
Two Electron Energy	4391.42533432	Eh
Potential Energy	-5893.30084019	Eh
Kinetic Energy	2942.56440155	Eh
Virial Ratio	2.00277718
Dispersion correction	-0.023349328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92279	0.31443	-0.60836
y	9.40035	-8.26106	1.13929
z	-2.58015	1.80541	-0.77474
μ [Debye]			3.82818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73643864	Eh
Final Single Point Energy	-2950.75978796
CPCM Dielectric	-0.03164623	Eh
Nuclear Repulsion	3310.22643361	Eh
Dispersion correction	-0.023349328	Eh

Report data

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