Terbufos_CONF510_gas

Title:	Terbufos_CONF510_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391622
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_CONF510_gas
S	2.571800	-1.756964	0.487022
S	0.043880	-0.329976	1.230927
S	-0.479104	1.592441	-1.558522
P	-1.222603	0.817412	0.033097
O	-2.500841	-0.088134	-0.322213
O	-1.710656	1.818182	1.189231
C	3.638528	-0.342564	-0.023066
C	3.696898	-0.243378	-1.542161
C	3.166630	0.972321	0.583097
C	5.010248	-0.718074	0.534125
C	0.931294	-1.282454	-0.061848
C	-3.205290	-0.834923	0.675737
C	-2.140357	3.155592	0.909745
C	-4.520070	-1.286120	0.087458
C	-3.514317	3.200059	0.279931
H	4.398711	0.541127	-1.835260
H	4.026745	-1.179676	-1.991349
H	2.730517	0.022646	-1.972391
H	3.893907	1.756101	0.356229
H	3.068257	0.902663	1.665809
H	2.207783	1.293195	0.176161
H	5.365725	-1.668215	0.132334
H	5.737451	0.049405	0.262903
H	4.993782	-0.792546	1.622004
H	0.968490	-0.691473	-0.977870
H	0.382851	-2.198909	-0.270429
H	-2.597872	-1.690799	0.981148
H	-3.375868	-0.221872	1.564635
H	-2.137348	3.657571	1.876728
H	-1.404727	3.647782	0.269695
H	-4.368653	-1.904604	-0.796285
H	-5.064685	-1.877816	0.823427
H	-5.143334	-0.436880	-0.190363
H	-3.837077	4.237002	0.183248
H	-3.511874	2.760073	-0.717013
H	-4.249780	2.677320	0.891575

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	1.843536
S1	C11	1.793789
S2	C11	1.834662
S2	P4	2.086930
S3	P4	1.920081
P4	O5	1.606285
P4	O6	1.605111
O5	C12	1.431728
O6	C13	1.432278
C7	C8	1.523448
C7	C9	1.522841
C7	C10	1.527444
C8	H16	1.092656
C8	H18	1.090761
C8	H17	1.089598
C9	H19	1.093029
C9	H20	1.089401
C9	H21	1.089929
C10	H22	1.091131
C10	H24	1.090549
C10	H23	1.091517
C11	H25	1.090751
C11	H26	1.088203
C12	C14	1.509403
C12	H27	1.093049
C12	H28	1.093192
C13	H29	1.089517
C13	H30	1.092276
C13	C15	1.512088
C14	H32	1.090119
C14	H33	1.089427
C14	H31	1.089243
C15	H36	1.090078
C15	H35	1.089721
C15	H34	1.090308

Total SCF energy

	Value	Units
Total Energy	-2042.18075346	Eh
Nuclear Repulsion	1688.33501044	Eh
Electronic Energy	-3730.51576391	Eh
One Electron Energy	-6171.46046156	Eh
Two Electron Energy	2440.94469766	Eh
Potential Energy	-4079.18326595	Eh
Kinetic Energy	2037.00251249	Eh
Virial Ratio	2.00254209
Dispersion correction	-0.017640102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78295	-3.50040	-0.71745
y	2.59938	-2.42412	0.17526
z	-0.65571	1.16398	0.50828
μ [Debye]			2.27885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18075346	Eh
Final Single Point Energy	-2042.19839356
Nuclear Repulsion	1688.33501044	Eh
Dispersion correction	-0.017640102	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License