Temephos_CONF66_octanol

Title:	Temephos_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392340
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_CONF66_octanol
S	-0.058575	-3.099162	-0.292172
S	-5.481820	1.208625	-1.768659
S	6.491874	-1.100964	0.017838
P	-5.665833	1.159098	0.136834
P	5.808895	0.680673	-0.135519
O	-5.022239	-0.109610	0.899573
O	4.258094	0.890440	0.275448
O	-7.145453	1.116593	0.723144
O	-5.017635	2.346876	0.973968
O	6.500924	1.811757	0.745921
O	5.816118	1.354133	-1.577214
C	-1.504690	-2.135091	0.043066
C	1.234686	-1.905354	-0.121818
C	-3.850036	-0.742127	0.564948
C	3.284340	-0.064068	0.117119
C	-1.548818	-0.752879	-0.100210
C	1.532621	-1.350196	1.119705
C	-2.653889	-2.815049	0.438075
C	1.977888	-1.538722	-1.236587
C	-2.712634	-0.052280	0.174864
C	2.553648	-0.424162	1.240113
C	-3.827716	-2.122687	0.683026
C	3.011005	-0.620230	-1.121610
C	-8.156381	0.308518	0.109693
C	-5.244444	3.714077	0.613585
C	6.834464	1.566928	2.117885
C	7.004687	1.328599	-2.377249
H	-0.675569	-0.198787	-0.417120
H	0.966101	-1.634673	1.997075
H	-2.642224	-3.891052	0.562571
H	1.748948	-1.958831	-2.207063
H	-2.705180	1.025994	0.086666
H	2.783810	0.013606	2.203036
H	-4.717663	-2.657705	0.989188
H	3.570180	-0.331878	-2.002228
H	-8.362224	0.644889	-0.906310
H	-9.052439	0.422027	0.714301
H	-7.869373	-0.743489	0.092579
H	-4.885506	3.918861	-0.395192
H	-6.301818	3.970496	0.683557
H	-4.684438	4.317948	1.322983
H	7.611134	0.806771	2.201038
H	7.206834	2.506255	2.518492
H	5.961002	1.256807	2.693118
H	7.824432	1.851831	-1.884300
H	7.306560	0.304383	-2.596871
H	6.764180	1.839326	-3.305971

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	1.768254
S1	C12	1.770047
S2	P4	1.914998
S3	P5	1.914212
P4	O9	1.591154
P4	O8	1.592119
P4	O6	1.614188
P5	O7	1.617986
P5	O11	1.591253
P5	O10	1.592229
O6	C14	1.373358
O7	C15	1.372716
O8	C24	1.432230
O9	C25	1.431977
O10	C26	1.432995
O11	C27	1.432970
C12	C18	1.392492
C12	C16	1.390318
C13	C19	1.389057
C13	C17	1.392245
C14	C22	1.385780
C14	C20	1.386268
C15	C21	1.387333
C15	C23	1.385091
C16	H28	1.081672
C16	C20	1.385991
C17	C21	1.383667
C17	H29	1.082428
C18	C22	1.384643
C18	H30	1.083244
C19	C23	1.387147
C19	H31	1.082002
C20	H32	1.081901
C21	H33	1.082514
C22	H34	1.082583
C23	H35	1.082272
C24	H36	1.089853
C24	H37	1.086902
C24	H38	1.090589
C25	H40	1.090269
C25	H41	1.086974
C25	H39	1.090139
C26	H43	1.086959
C26	H42	1.089940
C26	H44	1.090873
C27	H46	1.090128
C27	H47	1.086835
C27	H45	1.090299

Solvation input


CPCM Dielectric	-0.03175716Eh
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	-2950.73621129	Eh
Nuclear Repulsion	3253.76305700	Eh
Electronic Energy	-6204.49926830	Eh
One Electron Energy	-10539.16187139	Eh
Two Electron Energy	4334.66260310	Eh
Potential Energy	-5893.31271418	Eh
Kinetic Energy	2942.57650289	Eh
Virial Ratio	2.00277298
Dispersion correction	-0.023025923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31592	0.28675	-0.02916
y	9.31204	-7.61650	1.69553
z	2.41029	-1.55634	0.85394
μ [Debye]			4.82601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73621129	Eh
Final Single Point Energy	-2950.75923722
CPCM Dielectric	-0.03175716	Eh
Nuclear Repulsion	3253.763057	Eh
Dispersion correction	-0.023025923	Eh

Report data

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