Terbufos_CONF78_octanol

Title:	Terbufos_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391194
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_CONF78_octanol
S	2.999436	0.267155	0.658674
S	0.023380	0.462496	0.956573
S	-1.063731	-0.268464	-2.181943
P	-1.512140	0.477506	-0.463445
O	-2.698839	-0.217830	0.356274
O	-2.027105	1.981251	-0.601848
C	3.204168	-1.387727	-0.134163
C	3.477228	-1.230697	-1.622974
C	4.426773	-1.974819	0.563813
C	1.990067	-2.274454	0.097960
C	1.485340	0.911485	-0.057397
C	-2.940368	-1.638749	0.375341
C	-2.461625	2.780661	0.520141
C	-2.210081	-2.327366	1.500730
C	-3.964223	2.892701	0.553600
H	4.344284	-0.596219	-1.808508
H	3.674690	-2.210069	-2.066914
H	2.624931	-0.806663	-2.156680
H	4.644059	-2.958830	0.144066
H	4.262901	-2.101187	1.634789
H	5.314664	-1.355603	0.424327
H	1.765381	-2.383205	1.159136
H	1.100333	-1.893062	-0.403809
H	2.188682	-3.270353	-0.306813
H	1.569412	1.996644	-0.089329
H	1.338521	0.554110	-1.077089
H	-4.018044	-1.738517	0.493808
H	-2.669349	-2.067735	-0.591140
H	-2.076203	2.375513	1.458826
H	-2.002658	3.758984	0.379285
H	-2.449581	-1.883698	2.466666
H	-2.517448	-3.373414	1.530357
H	-1.129658	-2.304865	1.364971
H	-4.354573	3.309915	-0.374596
H	-4.443190	1.930951	0.732987
H	-4.250863	3.562987	1.365026

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	1.846386
S1	C11	1.794549
S2	C11	1.834953
S2	P4	2.091530
S3	P4	1.926338
P4	O6	1.595492
P4	O5	1.601151
O5	C12	1.441427
O6	C13	1.444550
C7	C8	1.521768
C7	C10	1.521252
C7	C9	1.525323
C8	H16	1.090308
C8	H18	1.091356
C8	H17	1.093272
C9	H19	1.091640
C9	H20	1.090785
C9	H21	1.091437
C10	H24	1.093208
C10	H23	1.090348
C10	H22	1.090140
C11	H25	1.088879
C11	H26	1.090433
C12	H27	1.088749
C12	H28	1.091589
C12	C14	1.507983
C13	C15	1.507141
C13	H30	1.089774
C13	H29	1.092623
C14	H33	1.089151
C14	H31	1.089603
C14	H32	1.090673
C15	H36	1.090806
C15	H35	1.089290
C15	H34	1.089949

Solvation input


CPCM Dielectric	-0.01639963Eh
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	-2042.19875177	Eh
Nuclear Repulsion	1698.22860482	Eh
Electronic Energy	-3740.42735659	Eh
One Electron Energy	-6191.53049110	Eh
Two Electron Energy	2451.10313451	Eh
Potential Energy	-4079.15208232	Eh
Kinetic Energy	2036.95333055	Eh
Virial Ratio	2.00257513
Dispersion correction	-0.018017975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29838	-5.71995	-0.42157
y	-10.84859	10.50633	-0.34226
z	5.12780	-3.98881	1.13899
μ [Debye]			3.20727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19875177	Eh
Final Single Point Energy	-2042.21676975
CPCM Dielectric	-0.01639963	Eh
Nuclear Repulsion	1698.22860482	Eh
Dispersion correction	-0.018017975	Eh

Report data

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