Terbufos_CONF384_octanol

Title:	Terbufos_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391351
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_CONF384_octanol
S	2.017485	-0.379919	1.187792
S	0.377227	0.067740	-1.406566
S	-2.899687	-0.118145	-1.738202
P	-1.477398	0.493434	-0.591467
O	-1.502689	-0.048509	0.915335
O	-1.364777	2.069294	-0.340784
C	3.458377	-1.313187	0.511036
C	4.649481	-0.386079	0.314796
C	3.766742	-2.342836	1.594648
C	3.105144	-2.015706	-0.791542
C	1.548066	0.721999	-0.146902
C	-2.065756	-1.319056	1.288806
C	-2.455317	2.794316	0.269667
C	-1.249479	-2.497600	0.818087
C	-2.516481	4.168912	-0.342899
H	4.936321	0.101876	1.246766
H	5.509391	-0.957032	-0.044847
H	4.451187	0.390619	-0.425774
H	2.932901	-3.029409	1.750154
H	4.002891	-1.872048	2.550891
H	4.634480	-2.936155	1.298997
H	2.915298	-1.312010	-1.603261
H	3.944263	-2.641661	-1.105938
H	2.230031	-2.656705	-0.684712
H	1.127545	1.625576	0.291639
H	2.423052	1.040591	-0.713979
H	-2.108194	-1.289540	2.376960
H	-3.090223	-1.380085	0.915790
H	-3.398375	2.264938	0.112444
H	-2.272603	2.845872	1.343937
H	-0.213495	-2.424313	1.147618
H	-1.678649	-3.408567	1.237887
H	-1.262632	-2.598218	-0.267493
H	-2.730985	4.119210	-1.410490
H	-3.314253	4.739532	0.133410
H	-1.584389	4.716095	-0.198489

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	C11	1.793317
S1	C7	1.845307
S2	C11	1.840020
S2	P4	2.070081
S3	P4	1.926639
P4	O6	1.599644
P4	O5	1.601497
O5	C12	1.439033
O6	C13	1.444848
C7	C10	1.521518
C7	C9	1.526264
C7	C8	1.522093
C8	H16	1.090388
C8	H18	1.091341
C8	H17	1.093058
C9	H21	1.091974
C9	H20	1.091700
C9	H19	1.091263
C10	H22	1.090925
C10	H24	1.090007
C10	H23	1.093062
C11	H25	1.088856
C11	H26	1.090265
C12	H28	1.091970
C12	H27	1.089381
C12	C14	1.508924
C13	H29	1.092849
C13	H30	1.090916
C13	C15	1.506151
C14	H33	1.090312
C14	H32	1.090999
C14	H31	1.089598
C15	H36	1.090440
C15	H34	1.090061
C15	H35	1.090375

Solvation input


CPCM Dielectric	-0.01797355Eh
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	-2042.20023159	Eh
Nuclear Repulsion	1700.36322051	Eh
Electronic Energy	-3742.56345210	Eh
One Electron Energy	-6196.00508316	Eh
Two Electron Energy	2453.44163107	Eh
Potential Energy	-4079.14990570	Eh
Kinetic Energy	2036.94967411	Eh
Virial Ratio	2.00257766
Dispersion correction	-0.017916415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.09817	-15.72749	1.37068
y	-4.95540	5.17057	0.21517
z	9.45953	-8.06065	1.39889
μ [Debye]			5.00801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20023159	Eh
Final Single Point Energy	-2042.21814801
CPCM Dielectric	-0.01797355	Eh
Nuclear Repulsion	1700.36322051	Eh
Dispersion correction	-0.017916415	Eh

Report data

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