Terbufos_CONF513_octanol

Title:	Terbufos_CONF513_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391288
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_CONF513_octanol
S	1.729629	-1.412800	0.546065
S	0.257266	0.772990	1.891641
S	-0.441771	1.465087	-1.378517
P	-1.098032	0.764945	0.295001
O	-1.723498	-0.705633	0.229659
O	-2.213408	1.588801	1.090123
C	3.200044	-1.588115	-0.552608
C	3.205403	-3.066597	-0.930607
C	3.049034	-0.731065	-1.802075
C	4.472530	-1.228270	0.201560
C	1.783577	0.328649	1.025937
C	-1.693874	-1.560378	-0.926503
C	-3.597929	1.657349	0.691626
C	-2.972492	-1.441443	-1.718232
C	-3.835198	2.621297	-0.446083
H	4.047252	-3.271772	-1.594045
H	3.308680	-3.710681	-0.056267
H	2.293984	-3.352885	-1.457387
H	3.035692	0.334668	-1.573777
H	2.135644	-0.969282	-2.346784
H	3.894988	-0.904869	-2.471382
H	4.593584	-1.839606	1.096419
H	5.343532	-1.391109	-0.437793
H	4.488792	-0.179464	0.503409
H	2.583011	0.531515	1.738665
H	1.909513	0.986175	0.166031
H	-0.826248	-1.328008	-1.543945
H	-1.563191	-2.569837	-0.537777
H	-3.967857	0.659874	0.446654
H	-4.122931	1.988314	1.586800
H	-3.092096	-0.443198	-2.140460
H	-2.949074	-2.151339	-2.546067
H	-3.846547	-1.670855	-1.108760
H	-4.910323	2.733007	-0.590253
H	-3.424730	3.607087	-0.226333
H	-3.407454	2.269943	-1.383339

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	1.843892
S1	C11	1.807161
S2	C11	1.810113
S2	P4	2.094315
S3	P4	1.929129
P4	O6	1.598443
P4	O5	1.599399
O5	C12	1.438116
O6	C13	1.442358
C7	C10	1.522327
C7	C8	1.526048
C7	C9	1.522664
C8	H16	1.091310
C8	H18	1.090937
C8	H17	1.090862
C9	H21	1.092620
C9	H19	1.089993
C9	H20	1.089833
C10	H24	1.091500
C10	H23	1.092673
C10	H22	1.090485
C11	H26	1.089788
C11	H25	1.090060
C12	H28	1.089584
C12	H27	1.089957
C12	C14	1.508590
C13	H30	1.089266
C13	C15	1.509925
C13	H29	1.091703
C14	H33	1.089981
C14	H32	1.090785
C14	H31	1.090447
C15	H35	1.090209
C15	H36	1.088514
C15	H34	1.090485

Solvation input


CPCM Dielectric	-0.01693386Eh
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	-2042.19728551	Eh
Nuclear Repulsion	1718.48311420	Eh
Electronic Energy	-3760.68039971	Eh
One Electron Energy	-6232.52658010	Eh
Two Electron Energy	2471.84618039	Eh
Potential Energy	-4079.15390354	Eh
Kinetic Energy	2036.95661803	Eh
Virial Ratio	2.00257279
Dispersion correction	-0.018361576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.96454	-6.05963	-0.09509
y	-10.27552	9.48171	-0.79381
z	-13.60162	13.01630	-0.58531
μ [Debye]			2.51852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19728551	Eh
Final Single Point Energy	-2042.21564708
CPCM Dielectric	-0.01693386	Eh
Nuclear Repulsion	1718.4831142	Eh
Dispersion correction	-0.018361576	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License