Temephos_CONF363_octanol

Title:	Temephos_CONF363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392474
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_CONF363_octanol
S	0.109704	-3.267171	0.141784
S	-6.221656	-0.839363	1.558759
S	3.883207	2.394279	-0.672919
P	-5.480110	0.754568	0.795360
P	5.371464	1.189315	-0.604535
O	-4.385677	0.546653	-0.377329
O	5.087530	-0.327810	-1.090644
O	-4.684191	1.733066	1.765407
O	-6.489348	1.755899	0.080849
O	6.646634	1.544423	-1.488090
O	6.028353	0.918163	0.819407
C	-1.188447	-2.075754	-0.037095
C	1.564805	-2.325118	-0.217647
C	-3.332207	-0.333900	-0.236553
C	3.910262	-0.975210	-0.782364
C	-1.061667	-0.759294	0.397410
C	2.612864	-2.335461	0.694810
C	-2.397035	-2.508929	-0.573516
C	1.703297	-1.639700	-1.422332
C	-2.130206	0.115613	0.289259
C	3.794914	-1.665072	0.411511
C	-3.476142	-1.642748	-0.662805
C	2.869263	-0.948536	-1.698922
C	-5.200762	2.078729	3.055147
C	-7.526087	1.277326	-0.782221
C	6.502794	2.038912	-2.823627
C	6.291399	1.996846	1.724503
H	-0.131265	-0.405273	0.822367
H	2.512313	-2.860226	1.636122
H	-2.504188	-3.526009	-0.928818
H	0.897940	-1.635901	-2.145515
H	-2.023894	1.142362	0.614733
H	4.613467	-1.682217	1.119492
H	-4.413314	-1.982772	-1.083054
H	2.977858	-0.410434	-2.631503
H	-6.119734	2.658825	2.966947
H	-4.441394	2.685750	3.541459
H	-5.388632	1.188672	3.656010
H	-8.194493	0.597060	-0.254312
H	-8.086542	2.150216	-1.107448
H	-7.111608	0.774034	-1.656312
H	7.508115	2.204592	-3.202601
H	5.996206	1.314608	-3.462610
H	5.953608	2.980511	-2.835817
H	5.374198	2.529265	1.976904
H	6.707261	1.551555	2.624655
H	7.014753	2.696972	1.305689

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	1.770303
S1	C12	1.771064
S2	P4	1.916581
S3	P5	1.916122
P4	O8	1.591206
P4	O9	1.591148
P4	O6	1.617471
P5	O11	1.591426
P5	O10	1.591487
P5	O7	1.618205
O6	C14	1.380214
O7	C15	1.378450
O8	C24	1.431698
O9	C25	1.431345
O10	C26	1.431387
O11	C27	1.432463
C12	C16	1.392097
C12	C18	1.391428
C13	C17	1.389645
C13	C19	1.392926
C14	C20	1.386848
C14	C22	1.384013
C15	C21	1.383673
C15	C23	1.387252
C16	H28	1.082390
C16	C20	1.385256
C17	C21	1.388136
C17	H29	1.082385
C18	C22	1.386620
C18	H30	1.082669
C19	C23	1.383361
C19	H31	1.082408
C20	H32	1.082335
C21	H33	1.082386
C22	H34	1.081904
C23	H35	1.082152
C24	H37	1.087021
C24	H36	1.090321
C24	H38	1.090199
C25	H39	1.090053
C25	H41	1.090473
C25	H40	1.087115
C26	H42	1.087079
C26	H44	1.090120
C26	H43	1.090664
C27	H47	1.090331
C27	H46	1.086968
C27	H45	1.090153

Solvation input


CPCM Dielectric	-0.03028667Eh
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	-2950.73709422	Eh
Nuclear Repulsion	3283.29710414	Eh
Electronic Energy	-6234.03419836	Eh
One Electron Energy	-10598.52208575	Eh
Two Electron Energy	4364.48788739	Eh
Potential Energy	-5893.29328195	Eh
Kinetic Energy	2942.55618773	Eh
Virial Ratio	2.00278020
Dispersion correction	-0.023145893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37866	-0.56580	0.81286
y	9.65116	-8.22858	1.42257
z	0.57728	-0.89013	-0.31285
μ [Debye]			4.23980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73709422	Eh
Final Single Point Energy	-2950.76024012
CPCM Dielectric	-0.03028667	Eh
Nuclear Repulsion	3283.29710414	Eh
Dispersion correction	-0.023145893	Eh

Report data

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