Terbufos_CONF326_gas

Title:	Terbufos_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391721
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_CONF326_gas
S	1.733545	-0.974471	0.995279
S	0.007810	1.417351	1.335717
S	-0.892541	0.555819	-1.845977
P	-1.387197	0.600784	0.015561
O	-1.744170	-0.787614	0.708689
O	-2.677643	1.483180	0.379801
C	3.050460	-1.505111	-0.176244
C	2.528732	-1.508012	-1.607379
C	4.283912	-0.620398	-0.044891
C	3.380523	-2.930280	0.261636
C	1.542317	0.780919	0.609815
C	-2.382504	-1.851441	-0.012407
C	-3.097634	2.598415	-0.413573
C	-1.374196	-2.898966	-0.420296
C	-2.201818	3.806851	-0.258500
H	3.310776	-1.847911	-2.291257
H	1.673169	-2.173857	-1.712861
H	2.212671	-0.518686	-1.938279
H	4.640544	-0.586909	0.984463
H	4.090718	0.402233	-0.371894
H	5.091446	-1.007676	-0.670588
H	3.768965	-2.957750	1.280259
H	2.503240	-3.577472	0.214563
H	4.139085	-3.353434	-0.399941
H	2.335893	1.382628	1.052909
H	1.519233	0.960614	-0.466203
H	-3.127325	-2.262191	0.669693
H	-2.909994	-1.465777	-0.888270
H	-3.155546	2.297879	-1.462402
H	-4.107621	2.817909	-0.068811
H	-0.824133	-3.273111	0.441976
H	-1.888355	-3.737390	-0.891816
H	-0.659397	-2.490547	-1.132727
H	-2.638001	4.648183	-0.797158
H	-2.093301	4.094819	0.786631
H	-1.209991	3.625698	-0.671434

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	1.807358
S1	C7	1.840736
S2	C11	1.812923
S2	P4	2.087017
S3	P4	1.926663
P4	O6	1.605162
P4	O5	1.592327
O5	C12	1.434983
O6	C13	1.431637
C7	C10	1.527019
C7	C8	1.523271
C7	C9	1.523606
C8	H16	1.093075
C8	H17	1.089249
C8	H18	1.090025
C9	H21	1.092516
C9	H20	1.090885
C9	H19	1.089898
C10	H22	1.090520
C10	H23	1.091191
C10	H24	1.091861
C11	H25	1.090022
C11	H26	1.091164
C12	C14	1.510088
C12	H27	1.090291
C12	H28	1.092757
C13	C15	1.512234
C13	H29	1.092574
C13	H30	1.089547
C14	H31	1.089067
C14	H32	1.090709
C14	H33	1.088716
C15	H35	1.089495
C15	H34	1.090068
C15	H36	1.089519

Total SCF energy

	Value	Units
Total Energy	-2042.17936642	Eh
Nuclear Repulsion	1733.88109751	Eh
Electronic Energy	-3776.06046394	Eh
One Electron Energy	-6262.84221641	Eh
Two Electron Energy	2486.78175247	Eh
Potential Energy	-4079.19405755	Eh
Kinetic Energy	2037.01469113	Eh
Virial Ratio	2.00253541
Dispersion correction	-0.018688689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.35699	-13.22587	0.13112
y	-9.22051	9.20832	-0.01219
z	-7.84813	7.56015	-0.28799
μ [Debye]			0.80490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17936642	Eh
Final Single Point Energy	-2042.19805511
Nuclear Repulsion	1733.88109751	Eh
Dispersion correction	-0.018688689	Eh

Report data

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