Terbufos_CONF447_octanol

Title:	Terbufos_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391318
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_CONF447_octanol
S	1.775605	-1.329632	0.779057
S	-0.115950	0.815851	1.583472
S	-0.735076	0.894067	-1.756271
P	-1.493042	0.670130	0.000499
O	-2.390098	-0.619417	0.276159
O	-2.590695	1.732983	0.466212
C	3.180617	-1.499923	-0.404537
C	2.719651	-1.202982	-1.824117
C	4.332133	-0.588112	-0.005297
C	3.596160	-2.962704	-0.281106
C	1.478308	0.454419	0.802481
C	-1.880486	-1.959428	0.397034
C	-2.448092	3.133845	0.158111
C	-1.506494	-2.581108	-0.925731
C	-3.357319	3.522136	-0.980910
H	3.547044	-1.353447	-2.522189
H	1.903254	-1.859842	-2.125362
H	2.380461	-0.173302	-1.940795
H	4.649871	-0.766078	1.022449
H	4.073414	0.467385	-0.103663
H	5.189898	-0.769556	-0.657551
H	4.412967	-3.170151	-0.975220
H	3.945269	-3.202388	0.724160
H	2.776827	-3.640712	-0.527718
H	2.215089	0.975135	1.413722
H	1.486897	0.885777	-0.198922
H	-1.032733	-1.967716	1.085569
H	-2.691292	-2.515321	0.865542
H	-2.711972	3.665806	1.071384
H	-1.408697	3.376220	-0.074433
H	-1.272580	-3.633561	-0.757783
H	-2.328582	-2.532860	-1.640069
H	-0.629272	-2.112980	-1.368579
H	-3.071758	3.025128	-1.907607
H	-4.397643	3.280409	-0.761346
H	-3.291392	4.598820	-1.142361

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	1.844980
S1	C11	1.808804
S2	C11	1.811695
S2	P4	2.103193
S3	P4	1.926370
P4	O5	1.594876
P4	O6	1.597306
O5	C12	1.438730
O6	C13	1.441415
C7	C8	1.521799
C7	C10	1.525660
C7	C9	1.522098
C8	H18	1.090369
C8	H16	1.092943
C8	H17	1.090283
C9	H19	1.090363
C9	H20	1.091185
C9	H21	1.092757
C10	H23	1.090819
C10	H22	1.091789
C10	H24	1.091705
C11	H25	1.089774
C11	H26	1.090391
C12	H27	1.092170
C12	H28	1.089001
C12	C14	1.508663
C13	H30	1.092321
C13	H29	1.089350
C13	C15	1.508255
C14	H31	1.091137
C14	H32	1.090154
C14	H33	1.088474
C15	H36	1.090716
C15	H35	1.090373
C15	H34	1.089646

Solvation input


CPCM Dielectric	-0.01548648Eh
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	-2042.19656496	Eh
Nuclear Repulsion	1716.18046388	Eh
Electronic Energy	-3758.37702884	Eh
One Electron Energy	-6227.72591887	Eh
Two Electron Energy	2469.34889003	Eh
Potential Energy	-4079.16053614	Eh
Kinetic Energy	2036.96397118	Eh
Virial Ratio	2.00256882
Dispersion correction	-0.018390630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.71370	-13.59310	1.12060
y	-7.49487	7.60485	0.10998
z	-8.83207	8.97053	0.13846
μ [Debye]			2.88359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19656496	Eh
Final Single Point Energy	-2042.21495559
CPCM Dielectric	-0.01548648	Eh
Nuclear Repulsion	1716.18046388	Eh
Dispersion correction	-0.018390630	Eh

Report data

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