Terbufos_CONF20_octanol

Title:	Terbufos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391488
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_CONF20_octanol
S	1.697164	-1.323673	-0.741671
S	0.708204	1.493576	0.105194
S	-1.786272	0.106634	-1.751539
P	-1.200919	0.682155	-0.005659
O	-1.165439	-0.426236	1.143415
O	-2.067499	1.838285	0.691246
C	3.147754	-1.497488	0.383365
C	4.432768	-1.176458	-0.366685
C	3.010550	-0.621780	1.620262
C	3.122316	-2.970326	0.783218
C	1.599870	0.432154	-1.091694
C	-2.289477	-1.311114	1.345980
C	-2.880699	2.768655	-0.047300
C	-1.921417	-2.719837	0.958231
C	-2.069598	3.821268	-0.761012
H	5.292779	-1.297079	0.297306
H	4.572139	-1.838452	-1.221987
H	4.451555	-0.147208	-0.729397
H	3.081986	0.440407	1.384616
H	3.820516	-0.851526	2.317641
H	2.063847	-0.789775	2.134424
H	3.976703	-3.187160	1.428248
H	2.216210	-3.224282	1.336797
H	3.188915	-3.631688	-0.083167
H	2.590528	0.879935	-1.180764
H	1.110606	0.538291	-2.059522
H	-2.538092	-1.245111	2.405352
H	-3.162140	-0.970947	0.783173
H	-3.512140	2.220415	-0.749524
H	-3.530603	3.221224	0.700695
H	-2.745428	-3.389107	1.209663
H	-1.735445	-2.804535	-0.112182
H	-1.035838	-3.062986	1.494672
H	-1.462129	3.396740	-1.560759
H	-2.751191	4.543121	-1.213717
H	-1.416993	4.362640	-0.075750

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	1.843944
S1	C11	1.793017
S2	C11	1.831455
S2	P4	2.077364
S3	P4	1.929238
P4	O6	1.604143
P4	O5	1.596922
O5	C12	1.444819
O6	C13	1.439560
C7	C8	1.522135
C7	C10	1.526362
C7	C9	1.521711
C8	H18	1.091452
C8	H17	1.090505
C8	H16	1.093185
C9	H19	1.090355
C9	H20	1.093236
C9	H21	1.090335
C10	H22	1.092272
C10	H23	1.091774
C10	H24	1.091997
C11	H25	1.090800
C11	H26	1.089649
C12	H27	1.090154
C12	H28	1.092706
C12	C14	1.506757
C13	H30	1.089353
C13	C15	1.508398
C13	H29	1.091972
C14	H32	1.089745
C14	H33	1.090766
C14	H31	1.090933
C15	H36	1.090211
C15	H34	1.090338
C15	H35	1.091138

Solvation input


CPCM Dielectric	-0.01727772Eh
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	-2042.19850504	Eh
Nuclear Repulsion	1726.42445751	Eh
Electronic Energy	-3768.62296255	Eh
One Electron Energy	-6248.78370792	Eh
Two Electron Energy	2480.16074537	Eh
Potential Energy	-4079.16308607	Eh
Kinetic Energy	2036.96458103	Eh
Virial Ratio	2.00256947
Dispersion correction	-0.017899784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58085	-11.15464	0.42621
y	-7.42445	7.78600	0.36155
z	6.65358	-5.74785	0.90573
μ [Debye]			2.70522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19850504	Eh
Final Single Point Energy	-2042.21640483
CPCM Dielectric	-0.01727772	Eh
Nuclear Repulsion	1726.42445751	Eh
Dispersion correction	-0.017899784	Eh

Report data

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