Terbufos_CONF458_octanol

Title:	Terbufos_CONF458_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391313
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_CONF458_octanol
S	3.071075	-0.197094	0.735306
S	0.135792	0.027297	1.271810
S	-1.063232	0.887411	-1.814467
P	-1.458815	0.566454	0.049302
O	-2.510471	-0.606841	0.347119
O	-2.130034	1.774264	0.847477
C	3.138289	-1.375774	-0.685114
C	4.296713	-2.303258	-0.331832
C	1.848720	-2.171626	-0.820531
C	3.442369	-0.620269	-1.971301
C	1.587089	0.761939	0.424689
C	-2.368904	-1.916314	-0.232513
C	-3.260562	2.492806	0.301415
C	-3.697230	-2.621768	-0.142653
C	-2.853745	3.897240	-0.060356
H	4.100137	-2.868155	0.580566
H	4.447883	-3.021292	-1.140157
H	5.232746	-1.757280	-0.199140
H	1.592290	-2.691740	0.102617
H	1.969811	-2.921365	-1.607094
H	1.003299	-1.542896	-1.103824
H	3.535690	-1.324639	-2.802572
H	2.647645	0.080613	-2.233677
H	4.375992	-0.061725	-1.896122
H	1.745714	1.765077	0.816778
H	1.375825	0.846516	-0.641733
H	-2.049187	-1.827596	-1.273662
H	-1.595549	-2.461857	0.313584
H	-3.670762	1.972768	-0.566681
H	-4.024369	2.487754	1.078856
H	-4.037284	-2.712363	0.889582
H	-4.464100	-2.105340	-0.720296
H	-3.593505	-3.628571	-0.548478
H	-3.726427	4.442878	-0.421456
H	-2.458682	4.434165	0.802397
H	-2.102361	3.902934	-0.850225

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	1.846997
S1	C11	1.794002
S2	C11	1.834005
S2	P4	2.080382
S3	P4	1.932132
P4	O5	1.603526
P4	O6	1.595752
O5	C12	1.439005
O6	C13	1.446575
C7	C10	1.522343
C7	C8	1.525444
C7	C9	1.521416
C8	H16	1.090972
C8	H18	1.091722
C8	H17	1.091703
C9	H20	1.093368
C9	H21	1.091006
C9	H19	1.090173
C10	H22	1.093553
C10	H23	1.091633
C10	H24	1.090539
C11	H26	1.090432
C11	H25	1.088660
C12	C14	1.506715
C12	H27	1.092740
C12	H28	1.092665
C13	H30	1.089881
C13	C15	1.506258
C13	H29	1.091922
C14	H31	1.090575
C14	H32	1.090165
C14	H33	1.090461
C15	H36	1.090185
C15	H34	1.090728
C15	H35	1.090278

Solvation input


CPCM Dielectric	-0.01529188Eh
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	-2042.20005288	Eh
Nuclear Repulsion	1683.57187401	Eh
Electronic Energy	-3725.77192689	Eh
One Electron Energy	-6162.28750362	Eh
Two Electron Energy	2436.51557673	Eh
Potential Energy	-4079.15374814	Eh
Kinetic Energy	2036.95369526	Eh
Virial Ratio	2.00257559
Dispersion correction	-0.017274957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.06975	-3.65594	-0.58619
y	-9.19540	8.56955	-0.62586
z	-8.99431	8.56068	-0.43363
μ [Debye]			2.44243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20005288	Eh
Final Single Point Energy	-2042.21732783
CPCM Dielectric	-0.01529188	Eh
Nuclear Repulsion	1683.57187401	Eh
Dispersion correction	-0.017274957	Eh

Report data

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