Terbufos_CONF53_octanol

Title:	Terbufos_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391277
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_CONF53_octanol
S	2.208889	-0.342118	-0.947447
S	0.083772	-0.766018	1.249085
S	-1.432692	-0.341856	-1.793200
P	-1.569741	-0.162265	0.121424
O	-2.709620	-1.015085	0.849634
O	-1.897045	1.306803	0.673381
C	3.712966	-0.153422	0.104048
C	4.528169	0.920150	-0.610587
C	3.359934	0.313421	1.509310
C	4.493259	-1.459879	0.151244
C	1.181723	-1.484808	-0.024185
C	-4.020497	-1.198669	0.279674
C	-1.447975	2.511176	0.028402
C	-4.878437	0.041731	0.343065
C	0.007105	2.811673	0.292084
H	5.463019	1.088600	-0.071689
H	4.785476	0.627059	-1.630342
H	3.995648	1.871869	-0.654233
H	2.814649	-0.444037	2.074148
H	2.761647	1.224814	1.498552
H	4.278815	0.521660	2.063829
H	3.924326	-2.263349	0.622359
H	4.782607	-1.791224	-0.846422
H	5.404517	-1.327951	0.740147
H	0.574323	-2.037228	-0.739264
H	1.787560	-2.219410	0.507201
H	-3.920346	-1.554050	-0.748712
H	-4.462639	-2.002245	0.867184
H	-1.645026	2.443747	-1.043794
H	-2.085620	3.296067	0.433481
H	-4.524767	0.827256	-0.324829
H	-5.891041	-0.219463	0.032541
H	-4.934262	0.440692	1.356165
H	0.243843	3.787902	-0.133788
H	0.221302	2.853238	1.360327
H	0.670169	2.078800	-0.169333

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	1.844857
S1	C11	1.792547
S2	P4	2.090512
S2	C11	1.828489
S3	P4	1.927906
P4	O5	1.599036
P4	O6	1.603105
O5	C12	1.441165
O6	C13	1.438115
C7	C9	1.522280
C7	C8	1.525718
C7	C10	1.522470
C8	H16	1.092122
C8	H17	1.091792
C8	H18	1.091445
C9	H21	1.093251
C9	H20	1.090275
C9	H19	1.090926
C10	H23	1.090344
C10	H22	1.091420
C10	H24	1.092979
C11	H25	1.088779
C11	H26	1.090436
C12	C14	1.509527
C12	H28	1.089216
C12	H27	1.092659
C13	C15	1.509001
C13	H29	1.092236
C13	H30	1.089373
C14	H33	1.090256
C14	H32	1.090878
C14	H31	1.090052
C15	H35	1.090299
C15	H34	1.091071
C15	H36	1.090716

Solvation input


CPCM Dielectric	-0.01664514Eh
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	-2042.19675843	Eh
Nuclear Repulsion	1712.63018987	Eh
Electronic Energy	-3754.82694830	Eh
One Electron Energy	-6220.95762856	Eh
Two Electron Energy	2466.13068026	Eh
Potential Energy	-4079.16666114	Eh
Kinetic Energy	2036.96990271	Eh
Virial Ratio	2.00256600
Dispersion correction	-0.018059733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48347	-14.08784	0.39563
y	7.72519	-7.40662	0.31857
z	4.15075	-3.28223	0.86852
μ [Debye]			2.55743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19675843	Eh
Final Single Point Energy	-2042.21481816
CPCM Dielectric	-0.01664514	Eh
Nuclear Repulsion	1712.63018987	Eh
Dispersion correction	-0.018059733	Eh

Report data

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