Terbufos_CONF660_octanol

Title:	Terbufos_CONF660_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391205
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_CONF660_octanol
S	2.879418	0.261961	-0.189855
S	0.045743	0.256351	-1.178140
S	-3.226285	0.266163	-1.535952
P	-1.808755	0.479401	-0.253377
O	-1.796268	-0.508035	1.008093
O	-1.757699	1.834089	0.594900
C	3.066235	-1.416637	0.554852
C	4.504292	-1.801137	0.221894
C	2.879443	-1.351027	2.063315
C	2.099725	-2.411916	-0.068707
C	1.187318	0.734567	0.182095
C	-1.870268	-1.933055	0.827101
C	-2.242054	3.089520	0.084438
C	-1.328314	-2.597357	2.066252
C	-1.370352	3.666730	-1.002450
H	5.224098	-1.102308	0.651496
H	4.719183	-2.789402	0.633213
H	4.673869	-1.847890	-0.854954
H	1.866586	-1.058235	2.344376
H	3.574839	-0.649048	2.524127
H	3.056474	-2.336975	2.500057
H	2.218531	-2.466582	-1.151335
H	2.285827	-3.408273	0.341542
H	1.059838	-2.162691	0.143002
H	0.856371	0.303315	1.125886
H	1.170349	1.818749	0.281914
H	-2.911731	-2.211240	0.655670
H	-1.295020	-2.236238	-0.052029
H	-3.269398	2.965270	-0.263765
H	-2.261136	3.746807	0.952554
H	-1.402075	-3.679417	1.954980
H	-0.278771	-2.350319	2.230381
H	-1.894069	-2.315240	2.954736
H	-1.746980	4.657231	-1.261153
H	-0.336355	3.779811	-0.675574
H	-1.387182	3.062770	-1.909559

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	1.845855
S1	C11	1.795802
S2	C11	1.839055
S2	P4	2.084251
S3	P4	1.923502
P4	O6	1.599175
P4	O5	1.602028
O5	C12	1.438373
O6	C13	1.439194
C7	C9	1.521400
C7	C8	1.525355
C7	C10	1.521035
C8	H17	1.091801
C8	H18	1.091120
C8	H16	1.091348
C9	H20	1.090274
C9	H19	1.091147
C9	H21	1.092784
C10	H22	1.090498
C10	H24	1.090091
C10	H23	1.093465
C11	H25	1.089149
C11	H26	1.088900
C12	H28	1.093481
C12	H27	1.091522
C12	C14	1.506820
C13	H29	1.091842
C13	H30	1.089043
C13	C15	1.508099
C14	H32	1.090645
C14	H33	1.090446
C14	H31	1.090264
C15	H35	1.090314
C15	H34	1.090811
C15	H36	1.089907

Solvation input


CPCM Dielectric	-0.01935450Eh
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	-2042.20132977	Eh
Nuclear Repulsion	1703.68511038	Eh
Electronic Energy	-3745.88644015	Eh
One Electron Energy	-6201.85132829	Eh
Two Electron Energy	2455.96488814	Eh
Potential Energy	-4079.15235141	Eh
Kinetic Energy	2036.95102164	Eh
Virial Ratio	2.00257753
Dispersion correction	-0.019069410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.28055	-15.17755	1.10300
y	-10.24254	9.81727	-0.42528
z	12.83498	-11.19297	1.64201
μ [Debye]			5.14277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20132977	Eh
Final Single Point Energy	-2042.22039918
CPCM Dielectric	-0.0193545	Eh
Nuclear Repulsion	1703.68511038	Eh
Dispersion correction	-0.019069410	Eh

Report data

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