Terbufos_CONF13_gas

Title:	Terbufos_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391864
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_CONF13_gas
S	1.950441	0.128528	-1.047220
S	-0.118167	-1.604898	0.499535
S	-1.785427	0.388787	-1.712330
P	-1.395412	-0.002929	0.130987
O	-2.653658	-0.396283	1.048022
O	-0.728430	1.160748	0.995993
C	3.329070	-0.003944	0.164493
C	4.262539	-1.150317	-0.203478
C	4.056232	1.330891	0.007264
C	2.823342	-0.149363	1.594144
C	1.038860	-1.409629	-0.905744
C	-3.819639	-1.036138	0.518652
C	-1.107658	2.533111	0.816179
C	-3.595049	-2.492264	0.176522
C	-0.002809	3.292823	0.123073
H	3.771188	-2.121359	-0.125484
H	4.642718	-1.044354	-1.219159
H	5.115850	-1.173370	0.478741
H	3.408047	2.170007	0.263834
H	4.417314	1.478963	-1.011387
H	4.919469	1.360190	0.674967
H	3.663547	-0.067972	2.288762
H	2.095669	0.622557	1.840717
H	2.347172	-1.113094	1.767293
H	0.461830	-1.495111	-1.826131
H	1.701719	-2.273195	-0.846647
H	-4.570681	-0.935105	1.301764
H	-4.168476	-0.487107	-0.359060
H	-2.036378	2.609018	0.245314
H	-1.298437	2.927331	1.815039
H	-2.905445	-2.606979	-0.658933
H	-3.202297	-3.049336	1.026473
H	-4.545000	-2.942817	-0.112900
H	0.933119	3.220335	0.676917
H	0.162279	2.906330	-0.881017
H	-0.272311	4.347008	0.049424

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	1.840221
S1	C11	1.793578
S2	P4	2.081703
S2	C11	1.830751
S3	P4	1.924414
P4	O6	1.596009
P4	O5	1.605884
O5	C12	1.431488
O6	C13	1.435105
C7	C9	1.528159
C7	C10	1.523420
C7	C8	1.523463
C8	H16	1.091069
C8	H17	1.089666
C8	H18	1.092746
C9	H19	1.090911
C9	H20	1.090851
C9	H21	1.091725
C10	H22	1.093189
C10	H24	1.088805
C10	H23	1.089113
C11	H25	1.089671
C11	H26	1.090239
C12	H27	1.089741
C12	C14	1.512546
C12	H28	1.092475
C13	H29	1.092781
C13	H30	1.090655
C13	C15	1.509387
C14	H31	1.089357
C14	H33	1.090491
C14	H32	1.089495
C15	H35	1.088498
C15	H36	1.090579
C15	H34	1.089935

Total SCF energy

	Value	Units
Total Energy	-2042.17921579	Eh
Nuclear Repulsion	1744.87328463	Eh
Electronic Energy	-3787.05250042	Eh
One Electron Energy	-6284.94365440	Eh
Two Electron Energy	2497.89115398	Eh
Potential Energy	-4079.20049527	Eh
Kinetic Energy	2037.02127948	Eh
Virial Ratio	2.00253210
Dispersion correction	-0.018795187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.74757	-14.48161	0.26596
y	2.84334	-2.97460	-0.13127
z	5.21257	-4.54018	0.67239
μ [Debye]			1.86796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17921579	Eh
Final Single Point Energy	-2042.19801098
Nuclear Repulsion	1744.87328463	Eh
Dispersion correction	-0.018795187	Eh

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