Terbufos_CONF3_octanol

Title:	Terbufos_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391409
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_CONF3_octanol
S	2.026697	-0.121304	-0.962863
S	-0.199233	-1.499589	0.706460
S	-1.611936	0.224629	-1.872506
P	-1.301631	0.131772	0.028855
O	-2.596094	0.035822	0.967539
O	-0.547171	1.369332	0.701331
C	3.402911	-0.149771	0.264123
C	4.084044	1.202863	0.071341
C	2.887706	-0.274170	1.690005
C	4.371724	-1.277941	-0.061941
C	1.065229	-1.597337	-0.616681
C	-3.825345	-0.594287	0.566536
C	-0.466410	2.662076	0.075772
C	-3.761603	-2.101423	0.619793
C	-1.761607	3.429914	0.176251
H	3.414584	2.030592	0.311692
H	4.949814	1.273495	0.733106
H	4.441336	1.340162	-0.951245
H	2.143507	0.487651	1.921481
H	3.721330	-0.155670	2.387180
H	2.442908	-1.250291	1.884128
H	3.897993	-2.258844	0.006185
H	4.786169	-1.172698	-1.064989
H	5.203317	-1.273360	0.647674
H	0.558737	-1.865263	-1.543367
H	1.701335	-2.440121	-0.342728
H	-4.569913	-0.215234	1.265397
H	-4.101233	-0.251087	-0.432879
H	0.334955	3.176377	0.604729
H	-0.157407	2.546382	-0.964612
H	-3.450797	-2.458344	1.602017
H	-4.757316	-2.500265	0.420703
H	-3.086500	-2.512888	-0.130533
H	-1.614743	4.431876	-0.229526
H	-2.559950	2.957465	-0.397225
H	-2.089193	3.533188	1.211002

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	1.843982
S1	C11	1.795254
S2	P4	2.082251
S2	C11	1.832790
S3	P4	1.928752
P4	O6	1.597807
P4	O5	1.601864
O5	C12	1.438367
O6	C13	1.438414
C7	C9	1.521200
C7	C8	1.526671
C7	C10	1.522394
C8	H16	1.091366
C8	H18	1.091875
C8	H17	1.092007
C9	H20	1.093172
C9	H19	1.089855
C9	H21	1.090111
C10	H22	1.091436
C10	H24	1.093216
C10	H23	1.090388
C11	H26	1.090856
C11	H25	1.089525
C12	C14	1.509423
C12	H28	1.092122
C12	H27	1.089252
C13	H29	1.089260
C13	C15	1.509042
C13	H30	1.091452
C14	H31	1.090301
C14	H33	1.089980
C14	H32	1.090943
C15	H36	1.090270
C15	H34	1.090941
C15	H35	1.090612

Solvation input


CPCM Dielectric	-0.01632459Eh
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	-2042.19744081	Eh
Nuclear Repulsion	1738.40998585	Eh
Electronic Energy	-3780.60742667	Eh
One Electron Energy	-6272.64809116	Eh
Two Electron Energy	2492.04066449	Eh
Potential Energy	-4079.17156276	Eh
Kinetic Energy	2036.97412195	Eh
Virial Ratio	2.00256425
Dispersion correction	-0.018200990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65039	-11.14549	0.50491
y	3.09890	-3.23743	-0.13853
z	6.58356	-5.65491	0.92865
μ [Debye]			2.70975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19744081	Eh
Final Single Point Energy	-2042.2156418
CPCM Dielectric	-0.01632459	Eh
Nuclear Repulsion	1738.40998585	Eh
Dispersion correction	-0.018200990	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License