Terbufos_CONF82_gas

Title:	Terbufos_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391557
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_CONF82_gas
S	2.149370	-0.220984	-0.906340
S	-0.034348	-0.922142	1.170833
S	-1.423140	-0.084658	-1.799172
P	-1.591879	0.018756	0.112983
O	-2.885064	-0.623365	0.801434
O	-1.753504	1.464506	0.764469
C	3.633019	-0.221469	0.183983
C	4.395621	-1.533235	0.044857
C	4.477562	0.931284	-0.356291
C	3.266665	0.039874	1.638811
C	1.079658	-1.461666	-0.172230
C	-3.250839	-1.978194	0.522365
C	-1.175896	2.646059	0.201017
C	-4.337317	-2.044037	-0.526606
C	0.256260	2.848549	0.640420
H	5.313892	-1.500258	0.636250
H	3.817492	-2.385329	0.405647
H	4.666550	-1.726762	-0.992369
H	5.408197	1.003550	0.209807
H	3.956236	1.884968	-0.266176
H	4.737520	0.784038	-1.405492
H	4.177012	0.144457	2.234500
H	2.681388	0.952240	1.747968
H	2.690194	-0.775747	2.075363
H	0.473076	-1.868662	-0.979358
H	1.660513	-2.281058	0.251567
H	-2.377021	-2.560471	0.213149
H	-3.593826	-2.394361	1.469932
H	-1.246608	2.608344	-0.888835
H	-1.810235	3.460753	0.549666
H	-4.643537	-3.080603	-0.671498
H	-5.214307	-1.473779	-0.221902
H	-3.986177	-1.656414	-1.481552
H	0.606457	3.820023	0.289238
H	0.344383	2.830389	1.726512
H	0.913299	2.085442	0.223030

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	1.841200
S1	C11	1.795130
S2	P4	2.104813
S2	C11	1.826448
S3	P4	1.922369
P4	O5	1.599566
P4	O6	1.593973
O5	C12	1.430815
O6	C13	1.430796
C7	C8	1.523695
C7	C9	1.527740
C7	C10	1.522839
C8	H18	1.089354
C8	H17	1.091085
C8	H16	1.092728
C9	H21	1.090909
C9	H20	1.090603
C9	H19	1.091683
C10	H22	1.092939
C10	H23	1.089438
C10	H24	1.090016
C11	H26	1.090137
C11	H25	1.088597
C12	H27	1.094632
C12	H28	1.090284
C12	C14	1.511658
C13	H30	1.089802
C13	H29	1.092795
C13	C15	1.511671
C14	H32	1.089564
C14	H33	1.088794
C14	H31	1.090520
C15	H34	1.090747
C15	H35	1.089812
C15	H36	1.090067

Total SCF energy

	Value	Units
Total Energy	-2042.17934291	Eh
Nuclear Repulsion	1720.63902577	Eh
Electronic Energy	-3762.81836868	Eh
One Electron Energy	-6236.21572298	Eh
Two Electron Energy	2473.39735429	Eh
Potential Energy	-4079.19520034	Eh
Kinetic Energy	2037.01585743	Eh
Virial Ratio	2.00253483
Dispersion correction	-0.018083543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61472	-16.93392	0.68080
y	0.42305	-0.72450	-0.30145
z	4.08237	-3.43305	0.64932
μ [Debye]			2.51108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17934291	Eh
Final Single Point Energy	-2042.19742645
Nuclear Repulsion	1720.63902577	Eh
Dispersion correction	-0.018083543	Eh

Report data

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