Terbufos_CONF5_gas

Title:	Terbufos_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391630
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_CONF5_gas
S	2.139871	0.175318	-1.045397
S	-0.061598	-1.570990	0.288375
S	-1.758567	0.516936	-1.798086
P	-1.292707	0.090419	0.019834
O	-2.501539	-0.279943	1.005713
O	-0.545149	1.224112	0.857150
C	3.350747	-0.107864	0.315736
C	2.734179	0.192543	1.677441
C	3.911574	-1.522171	0.276337
C	4.459219	0.901061	0.016945
C	1.110480	-1.294050	-1.086376
C	-3.707010	-0.902572	0.548470
C	-0.608924	2.607575	0.493669
C	-3.540058	-2.381700	0.280225
C	-1.945836	3.229281	0.830500
H	2.343962	1.208700	1.717345
H	1.915559	-0.484434	1.911629
H	3.493509	0.089247	2.457348
H	4.730118	-1.612968	0.993984
H	4.302886	-1.773291	-0.710255
H	3.165431	-2.267507	0.554729
H	4.074670	1.921965	-0.014049
H	5.215173	0.859527	0.803714
H	4.947976	0.694749	-0.935387
H	0.533450	-1.215854	-2.008437
H	1.704647	-2.205593	-1.142584
H	-4.427495	-0.733382	1.348251
H	-4.066659	-0.388300	-0.345866
H	0.195210	3.079176	1.057608
H	-0.383342	2.715935	-0.569140
H	-4.512536	-2.817158	0.048495
H	-2.881916	-2.565843	-0.567914
H	-3.135975	-2.902646	1.147849
H	-1.911255	4.300547	0.629954
H	-2.745084	2.806918	0.221632
H	-2.197031	3.090038	1.881437

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	1.843664
S1	C11	1.794538
S2	P4	2.085191
S2	C11	1.827677
S3	P4	1.924520
P4	O6	1.595369
P4	O5	1.603247
O5	C12	1.431747
O6	C13	1.431836
C7	C10	1.528370
C7	C8	1.524677
C7	C9	1.521954
C8	H18	1.093392
C8	H16	1.089237
C8	H17	1.087787
C9	H21	1.090760
C9	H19	1.092372
C9	H20	1.090665
C10	H23	1.091878
C10	H24	1.090130
C10	H22	1.091368
C11	H26	1.089543
C11	H25	1.090539
C12	H27	1.089667
C12	C14	1.512497
C12	H28	1.092547
C13	H29	1.089526
C13	H30	1.091875
C13	C15	1.512385
C14	H32	1.089220
C14	H31	1.090429
C14	H33	1.089697
C15	H34	1.090424
C15	H36	1.089475
C15	H35	1.089912

Total SCF energy

	Value	Units
Total Energy	-2042.17997756	Eh
Nuclear Repulsion	1742.25747220	Eh
Electronic Energy	-3784.43744976	Eh
One Electron Energy	-6279.63010160	Eh
Two Electron Energy	2495.19265184	Eh
Potential Energy	-4079.20104798	Eh
Kinetic Energy	2037.02107042	Eh
Virial Ratio	2.00253257
Dispersion correction	-0.018492676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.74696	-10.53128	0.21568
y	1.63277	-1.80255	-0.16978
z	8.21396	-7.51457	0.69939
μ [Debye]			1.90972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17997756	Eh
Final Single Point Energy	-2042.19847024
Nuclear Repulsion	1742.2574722	Eh
Dispersion correction	-0.018492676	Eh

Report data

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