Terbufos_CONF117_gas

Title:	Terbufos_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391870
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_CONF117_gas
S	2.853020	0.140707	1.045834
S	-0.133095	0.239835	1.414599
S	-1.031118	0.368391	-1.858358
P	-1.647968	0.331722	-0.029891
O	-2.572994	-0.876807	0.450771
O	-2.654807	1.497852	0.392110
C	3.091909	-1.160430	-0.236377
C	1.893565	-2.095695	-0.317025
C	3.367700	-0.522832	-1.592479
C	4.324748	-1.920479	0.248683
C	1.323599	0.945095	0.560697
C	-2.159990	-2.239757	0.289372
C	-2.589415	2.805906	-0.177014
C	-2.729953	-2.840872	-0.974337
C	-1.366587	3.582719	0.261502
H	2.121982	-2.924438	-0.992098
H	1.643764	-2.509329	0.659748
H	1.011910	-1.591635	-0.714686
H	3.586062	-1.298357	-2.331282
H	4.221079	0.153727	-1.547925
H	2.507055	0.035073	-1.965000
H	5.191976	-1.265518	0.346066
H	4.148115	-2.397516	1.213165
H	4.578953	-2.701239	-0.470566
H	1.409335	1.993260	0.841323
H	1.162041	0.892555	-0.517044
H	-1.069169	-2.315697	0.301533
H	-2.527675	-2.761577	1.172833
H	-2.628214	2.734857	-1.266663
H	-3.499688	3.299266	0.161526
H	-2.337424	-2.346073	-1.860988
H	-2.459825	-3.896160	-1.026616
H	-3.816798	-2.771085	-0.989964
H	-1.452106	4.615852	-0.076163
H	-1.263185	3.587927	1.346123
H	-0.454825	3.174965	-0.175721

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	1.842306
S1	C11	1.794861
S2	C11	1.829890
S2	P4	2.095193
S3	P4	1.930062
P4	O5	1.596011
P4	O6	1.597394
O5	C12	1.433267
O6	C13	1.428000
C7	C9	1.523681
C7	C8	1.522253
C7	C10	1.527367
C8	H17	1.089761
C8	H18	1.090654
C8	H16	1.093029
C9	H20	1.089942
C9	H21	1.091210
C9	H19	1.093138
C10	H22	1.091120
C10	H23	1.090408
C10	H24	1.091570
C11	H25	1.088463
C11	H26	1.091049
C12	H27	1.093529
C12	H28	1.089950
C12	C14	1.511012
C13	H30	1.089316
C13	H29	1.092652
C13	C15	1.513619
C14	H32	1.090566
C14	H33	1.089195
C14	H31	1.088602
C15	H35	1.089551
C15	H34	1.090273
C15	H36	1.090292

Total SCF energy

	Value	Units
Total Energy	-2042.17995249	Eh
Nuclear Repulsion	1720.59706426	Eh
Electronic Energy	-3762.77701675	Eh
One Electron Energy	-6235.76670969	Eh
Two Electron Energy	2472.98969294	Eh
Potential Energy	-4079.18956731	Eh
Kinetic Energy	2037.00961482	Eh
Virial Ratio	2.00253820
Dispersion correction	-0.018954578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.34704	-11.26310	0.08394
y	-7.72793	7.61277	-0.11516
z	-7.42442	7.27413	-0.15029
μ [Debye]			0.52643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17995249	Eh
Final Single Point Energy	-2042.19890707
Nuclear Repulsion	1720.59706426	Eh
Dispersion correction	-0.018954578	Eh

Report data

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