Terbufos_CONF584_gas

Title:	Terbufos_CONF584_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391591
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_CONF584_gas
S	3.146592	0.404996	0.021764
S	0.391239	0.030047	-1.101310
S	-2.883694	-0.055730	-1.705811
P	-1.528317	0.526970	-0.482455
O	-1.662599	-0.014896	1.031752
O	-1.392422	2.099224	-0.208454
C	3.472497	-1.294958	0.651928
C	2.799483	-2.353532	-0.211940
C	4.992108	-1.415940	0.539042
C	3.047745	-1.431273	2.107722
C	1.394794	0.682351	0.290937
C	-2.216993	-1.300914	1.322348
C	-2.524356	2.975252	-0.290826
C	-1.301294	-2.445163	0.946432
C	-3.520087	2.763777	0.827522
H	3.093455	-3.350013	0.127725
H	1.712788	-2.293770	-0.160753
H	3.087374	-2.253376	-1.257998
H	5.502914	-0.673723	1.153603
H	5.328205	-1.294275	-0.491578
H	5.308035	-2.405021	0.875712
H	1.965164	-1.369985	2.228773
H	3.352281	-2.407182	2.492514
H	3.504274	-0.663173	2.731585
H	1.056618	0.253960	1.232071
H	1.261198	1.761366	0.341435
H	-2.398728	-1.289751	2.396882
H	-3.180475	-1.404227	0.817518
H	-2.100326	3.977884	-0.250424
H	-3.006067	2.850415	-1.263385
H	-1.733109	-3.381731	1.300520
H	-1.175456	-2.525325	-0.132545
H	-0.316026	-2.339650	1.401927
H	-4.285464	3.538976	0.778762
H	-4.022630	1.801083	0.739166
H	-3.042599	2.820499	1.804864

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	1.842054
S1	C11	1.793928
S2	C11	1.836021
S2	P4	2.077164
S3	P4	1.916556
P4	O6	1.601726
P4	O5	1.613838
O5	C12	1.430259
O6	C13	1.433696
C7	C9	1.528593
C7	C10	1.522607
C7	C8	1.523087
C8	H18	1.089564
C8	H17	1.089540
C8	H16	1.093054
C9	H21	1.091530
C9	H20	1.090844
C9	H19	1.090639
C10	H22	1.091050
C10	H23	1.092339
C10	H24	1.089771
C11	H26	1.088426
C11	H25	1.087941
C12	H27	1.089851
C12	C14	1.512985
C12	H28	1.092623
C13	H29	1.089360
C13	H30	1.092475
C13	C15	1.512251
C14	H32	1.089244
C14	H31	1.090414
C14	H33	1.090579
C15	H35	1.089558
C15	H36	1.089224
C15	H34	1.090465

Total SCF energy

	Value	Units
Total Energy	-2042.17963206	Eh
Nuclear Repulsion	1696.55248739	Eh
Electronic Energy	-3738.73211944	Eh
One Electron Energy	-6187.68203047	Eh
Two Electron Energy	2448.94991102	Eh
Potential Energy	-4079.18698801	Eh
Kinetic Energy	2037.00735595	Eh
Virial Ratio	2.00253915
Dispersion correction	-0.018396534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.04479	-9.83211	0.21268
y	-10.77858	10.53879	-0.23979
z	16.33469	-14.83603	1.49867
μ [Debye]			3.89546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17963206	Eh
Final Single Point Energy	-2042.19802859
Nuclear Repulsion	1696.55248739	Eh
Dispersion correction	-0.018396534	Eh

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