Terbufos_CONF472_octanol

Title:	Terbufos_CONF472_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391306
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_CONF472_octanol
S	2.460003	-1.879383	0.297774
S	-0.018503	-0.904399	-1.128030
S	-2.549629	1.041004	-2.001035
P	-1.413455	0.510457	-0.540071
O	-2.138637	-0.071071	0.769108
O	-0.478970	1.634839	0.111509
C	3.417067	-0.304619	0.412886
C	4.868532	-0.775725	0.432449
C	3.174845	0.586491	-0.796636
C	3.093118	0.436862	1.701235
C	0.743744	-1.394879	0.476530
C	-3.344444	-0.854755	0.717859
C	-0.934156	2.978809	0.366749
C	-3.118277	-2.262592	0.224692
C	-1.855013	3.075914	1.557685
H	5.081805	-1.405888	1.297446
H	5.129302	-1.333656	-0.468840
H	5.530211	0.091201	0.483589
H	3.380465	0.062693	-1.730559
H	3.834611	1.456973	-0.746937
H	2.150653	0.954806	-0.836295
H	2.077790	0.836570	1.707714
H	3.216938	-0.199625	2.578310
H	3.766930	1.290774	1.808993
H	0.207967	-2.266635	0.849038
H	0.634154	-0.601933	1.213043
H	-3.710882	-0.860707	1.743494
H	-4.083182	-0.338670	0.101294
H	-0.020986	3.546579	0.538376
H	-1.409974	3.374229	-0.533294
H	-2.830769	-2.292670	-0.826048
H	-2.357409	-2.779257	0.810706
H	-4.050196	-2.820540	0.326199
H	-2.037491	4.129895	1.772088
H	-2.822213	2.607481	1.375418
H	-1.410048	2.628681	2.446922

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	1.792273
S1	C7	1.846376
S2	C11	1.842879
S2	P4	2.072053
S3	P4	1.925302
P4	O5	1.605619
P4	O6	1.600642
O5	C12	1.439013
O6	C13	1.441734
C7	C8	1.526130
C7	C9	1.521740
C7	C10	1.521374
C8	H17	1.091609
C8	H16	1.091243
C8	H18	1.091785
C9	H19	1.090347
C9	H21	1.089127
C9	H20	1.093389
C10	H23	1.090737
C10	H24	1.093069
C10	H22	1.091192
C11	H26	1.087761
C11	H25	1.088934
C12	H27	1.089146
C12	H28	1.091893
C12	C14	1.508764
C13	H30	1.092171
C13	H29	1.088898
C13	C15	1.508554
C14	H33	1.090909
C14	H31	1.089780
C14	H32	1.090539
C15	H35	1.090012
C15	H36	1.090300
C15	H34	1.090937

Solvation input


CPCM Dielectric	-0.01732569Eh
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	-2042.19903407	Eh
Nuclear Repulsion	1708.00517093	Eh
Electronic Energy	-3750.20420500	Eh
One Electron Energy	-6210.93928845	Eh
Two Electron Energy	2460.73508346	Eh
Potential Energy	-4079.15559708	Eh
Kinetic Energy	2036.95656302	Eh
Virial Ratio	2.00257368
Dispersion correction	-0.018673732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26973	-11.03603	0.23371
y	4.74148	-4.21200	0.52948
z	14.81214	-12.63739	2.17475
μ [Debye]			5.72018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19903407	Eh
Final Single Point Energy	-2042.2177078
CPCM Dielectric	-0.01732569	Eh
Nuclear Repulsion	1708.00517093	Eh
Dispersion correction	-0.018673732	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License