Terbufos_CONF361_octanol

Title:	Terbufos_CONF361_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391361
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF361_octanol
S	2.236074	0.363584	-1.040191
S	0.175477	-1.769014	-0.095415
S	-1.654008	0.398150	-1.995065
P	-1.229354	-0.233615	-0.222252
O	-2.376649	-1.019073	0.568060
O	-0.773850	0.890685	0.823056
C	3.366288	0.069870	0.393042
C	4.000972	-1.310217	0.326445
C	4.436278	1.147560	0.235593
C	2.628788	0.265132	1.711869
C	1.388770	-1.190100	-1.330299
C	-3.675093	-0.423483	0.771151
C	-0.567842	2.275504	0.488380
C	-4.651738	-1.521352	1.098817
C	-1.831991	3.077193	0.667392
H	4.765341	-1.392954	1.103415
H	3.280247	-2.109406	0.505664
H	4.484866	-1.491855	-0.634768
H	5.123399	1.108412	1.083978
H	4.005018	2.150781	0.213793
H	5.019670	1.009529	-0.675689
H	2.201866	1.266040	1.785216
H	1.825176	-0.457883	1.841959
H	3.326529	0.141580	2.544871
H	0.876559	-1.074720	-2.286500
H	2.088719	-2.018943	-1.443284
H	-3.610433	0.302300	1.584942
H	-3.984298	0.106270	-0.133551
H	0.214485	2.621925	1.163630
H	-0.187240	2.361743	-0.529909
H	-5.639244	-1.085619	1.254188
H	-4.728827	-2.242414	0.284664
H	-4.374608	-2.051419	2.010454
H	-2.613178	2.756366	-0.022545
H	-2.213796	3.009546	1.686544
H	-1.620295	4.127837	0.461886

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	C7	1.848732
S1	C11	1.793327
S2	P4	2.084967
S2	C11	1.825420
S3	P4	1.929333
P4	O5	1.599320
P4	O6	1.601313
O5	C12	1.442890
O6	C13	1.439504
C7	C9	1.526789
C7	C10	1.523594
C7	C8	1.520493
C8	H17	1.090994
C8	H16	1.093063
C8	H18	1.091364
C9	H19	1.092440
C9	H21	1.090795
C9	H20	1.092205
C10	H24	1.093618
C10	H22	1.090623
C10	H23	1.088791
C11	H26	1.090722
C11	H25	1.090868
C12	H27	1.092336
C12	C14	1.505496
C12	H28	1.093038
C13	H29	1.089957
C13	C15	1.507589
C13	H30	1.090508
C14	H33	1.090346
C14	H31	1.090491
C14	H32	1.090284
C15	H35	1.090423
C15	H36	1.091284
C15	H34	1.090503

Solvation input


CPCM Dielectric	-0.01644728Eh
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	-2042.19860552	Eh
Nuclear Repulsion	1727.82384118	Eh
Electronic Energy	-3770.02244670	Eh
One Electron Energy	-6251.15103891	Eh
Two Electron Energy	2481.12859220	Eh
Potential Energy	-4079.15959245	Eh
Kinetic Energy	2036.96098693	Eh
Virial Ratio	2.00257129
Dispersion correction	-0.018596947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41593	-7.92111	0.49481
y	7.21399	-6.78111	0.43288
z	12.72550	-11.35701	1.36849
μ [Debye]			3.85901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19860552	Eh
Final Single Point Energy	-2042.21720247
CPCM Dielectric	-0.01644728	Eh
Nuclear Repulsion	1727.82384118	Eh
Dispersion correction	-0.018596947	Eh

Report data

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