Terbufos_CONF151_gas

Title:	Terbufos_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391848
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_CONF151_gas
S	2.094130	0.163108	-1.034807
S	0.089660	-1.659176	0.495181
S	-1.690071	0.095685	-1.801783
P	-1.346394	-0.207605	0.066407
O	-2.567461	-0.756586	0.948839
O	-0.888791	1.042365	0.941564
C	3.389531	0.119966	0.274900
C	2.794754	0.398544	1.650865
C	4.146707	-1.200868	0.267941
C	4.327894	1.258328	-0.123670
C	1.227634	-1.402857	-0.911785
C	-3.414119	-1.801584	0.453331
C	-1.213489	2.399707	0.615782
C	-4.733737	-1.236414	-0.016768
C	0.036351	3.241155	0.706416
H	2.256800	1.345646	1.663082
H	2.096740	-0.377701	1.958256
H	3.592922	0.450403	2.396194
H	4.998971	-1.139671	0.948488
H	4.527187	-1.441828	-0.725230
H	3.528732	-2.030522	0.613745
H	4.789783	1.079598	-1.094977
H	3.803209	2.214351	-0.168759
H	5.123771	1.356008	0.617424
H	0.645836	-1.482356	-1.830302
H	1.916654	-2.246220	-0.880436
H	-2.921381	-2.349338	-0.354706
H	-3.553898	-2.495874	1.282491
H	-1.639929	2.455787	-0.388068
H	-1.971714	2.735866	1.325731
H	-5.234134	-0.687815	0.780772
H	-4.590442	-0.568383	-0.864815
H	-5.391753	-2.047175	-0.331045
H	-0.206841	4.282490	0.493302
H	0.476149	3.197263	1.702767
H	0.778181	2.905435	-0.017405

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	1.842622
S1	C11	1.793933
S2	P4	2.086422
S2	C11	1.827632
S3	P4	1.923599
P4	O6	1.593024
P4	O5	1.603456
O5	C12	1.433310
O6	C13	1.433157
C7	C9	1.522487
C7	C10	1.528153
C7	C8	1.524679
C8	H18	1.093287
C8	H16	1.089287
C8	H17	1.088241
C9	H20	1.090512
C9	H21	1.090779
C9	H19	1.092357
C10	H24	1.091871
C10	H22	1.090286
C10	H23	1.091470
C11	H25	1.090175
C11	H26	1.089492
C12	H28	1.090451
C12	H27	1.093503
C12	C14	1.510563
C13	C15	1.509420
C13	H29	1.092113
C13	H30	1.091758
C14	H32	1.089028
C14	H33	1.090453
C14	H31	1.089692
C15	H35	1.089984
C15	H34	1.090385
C15	H36	1.089466

Total SCF energy

	Value	Units
Total Energy	-2042.18047931	Eh
Nuclear Repulsion	1731.27567680	Eh
Electronic Energy	-3773.45615611	Eh
One Electron Energy	-6257.62032008	Eh
Two Electron Energy	2484.16416398	Eh
Potential Energy	-4079.19616332	Eh
Kinetic Energy	2037.01568400	Eh
Virial Ratio	2.00253547
Dispersion correction	-0.018352512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65710	-12.35123	0.30588
y	6.38242	-6.50844	-0.12602
z	6.75772	-6.08978	0.66794
μ [Debye]			1.89460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18047931	Eh
Final Single Point Energy	-2042.19883182
Nuclear Repulsion	1731.2756768	Eh
Dispersion correction	-0.018352512	Eh

Report data

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