Terbufos_CONF247_octanol

Title:	Terbufos_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391450
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_CONF247_octanol
S	1.822695	-1.260694	-1.003271
S	0.886097	1.551101	-0.050652
S	-1.722150	0.236911	-1.812323
P	-1.039441	0.747334	-0.081926
O	-1.084486	-0.400637	1.034634
O	-1.721602	1.983828	0.666599
C	3.067460	-1.459019	0.349293
C	3.534093	-2.905506	0.203709
C	4.243244	-0.512520	0.167160
C	2.416337	-1.262725	1.712859
C	1.693788	0.503568	-1.307775
C	-1.422907	-1.775376	0.776704
C	-3.135784	1.997060	0.955612
C	-2.900217	-2.021473	0.953688
C	-3.872825	2.876239	-0.022595
H	4.229884	-3.146660	1.010368
H	2.703966	-3.611951	0.269045
H	4.048415	-3.073094	-0.743496
H	4.690841	-0.602001	-0.823749
H	5.015570	-0.751428	0.902382
H	3.967249	0.530674	0.326993
H	3.152211	-1.437148	2.502539
H	2.028177	-0.253028	1.838097
H	1.594987	-1.963845	1.864952
H	2.670395	0.960210	-1.469598
H	1.138646	0.601439	-2.241362
H	-1.092910	-2.062897	-0.222035
H	-0.842555	-2.353406	1.495567
H	-3.545017	0.984069	0.954340
H	-3.223747	2.380547	1.971718
H	-3.240619	-1.740921	1.950956
H	-3.489720	-1.478066	0.214798
H	-3.102325	-3.085547	0.820926
H	-3.465512	3.887650	-0.036300
H	-3.836526	2.471323	-1.033758
H	-4.919902	2.942873	0.276428

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	1.794982
S1	C7	1.848838
S2	C11	1.824842
S2	P4	2.086796
S3	P4	1.928963
P4	O6	1.598296
P4	O5	1.602053
O5	C12	1.439084
O6	C13	1.443473
C7	C8	1.526848
C7	C10	1.523747
C7	C9	1.520362
C8	H16	1.092236
C8	H18	1.090784
C8	H17	1.091991
C9	H21	1.090859
C9	H20	1.092756
C9	H19	1.090986
C10	H22	1.093402
C10	H24	1.090558
C10	H23	1.088963
C11	H25	1.090170
C11	H26	1.090571
C12	H27	1.090434
C12	C14	1.508089
C12	H28	1.089812
C13	H30	1.089620
C13	H29	1.092531
C13	C15	1.507672
C14	H33	1.091204
C14	H31	1.090471
C14	H32	1.090304
C15	H35	1.089828
C15	H36	1.090974
C15	H34	1.090433

Solvation input


CPCM Dielectric	-0.01644518Eh
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	-2042.19727335	Eh
Nuclear Repulsion	1732.31537688	Eh
Electronic Energy	-3774.51265023	Eh
One Electron Energy	-6260.16748929	Eh
Two Electron Energy	2485.65483906	Eh
Potential Energy	-4079.15813311	Eh
Kinetic Energy	2036.96085976	Eh
Virial Ratio	2.00257070
Dispersion correction	-0.018827854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89558	-4.57440	0.32118
y	-10.77537	10.21687	-0.55850
z	10.16954	-8.84925	1.32029
μ [Debye]			3.73415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19727335	Eh
Final Single Point Energy	-2042.21610121
CPCM Dielectric	-0.01644518	Eh
Nuclear Repulsion	1732.31537688	Eh
Dispersion correction	-0.018827854	Eh

Report data

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