Terbufos_CONF385_gas

Title:	Terbufos_CONF385_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391688
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_CONF385_gas
S	1.999325	-0.338798	1.197050
S	0.384023	0.078216	-1.420158
S	-2.906242	-0.151237	-1.693321
P	-1.471951	0.485719	-0.593409
O	-1.443449	-0.046790	0.920880
O	-1.363942	2.066271	-0.340100
C	3.413359	-1.305172	0.521041
C	4.625092	-0.406175	0.310629
C	3.707210	-2.329434	1.615834
C	3.039484	-2.020041	-0.770784
C	1.534327	0.747957	-0.154659
C	-1.976550	-1.321670	1.297000
C	-2.468703	2.774796	0.239683
C	-1.159064	-2.487777	0.788234
C	-2.484965	4.177967	-0.315990
H	4.917334	0.088811	1.236166
H	5.473755	-0.996262	-0.043755
H	4.440697	0.365072	-0.438738
H	2.857898	-2.993846	1.778877
H	3.950445	-1.849219	2.564766
H	4.562025	-2.943814	1.326639
H	2.866933	-1.326495	-1.594341
H	3.856503	-2.679225	-1.074587
H	2.140331	-2.623302	-0.651331
H	1.097958	1.644771	0.280627
H	2.414717	1.070406	-0.710466
H	-1.987472	-1.304085	2.386473
H	-3.009019	-1.395248	0.947215
H	-3.406700	2.264004	0.005893
H	-2.348359	2.779581	1.324719
H	-1.208797	-2.567879	-0.297408
H	-0.114880	-2.394514	1.082893
H	-1.558679	-3.411921	1.207703
H	-3.293730	4.745525	0.144444
H	-1.550890	4.700010	-0.110758
H	-2.647316	4.171016	-1.392773

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	1.841293
S1	C11	1.795655
S2	C11	1.836638
S2	P4	2.072248
S3	P4	1.916432
P4	O6	1.604362
P4	O5	1.605444
O5	C12	1.432125
O6	C13	1.434801
C7	C8	1.523406
C7	C10	1.523034
C7	C9	1.527754
C8	H16	1.089511
C8	H18	1.091043
C8	H17	1.092712
C9	H21	1.091698
C9	H20	1.090982
C9	H19	1.090577
C10	H23	1.092859
C10	H22	1.090425
C10	H24	1.089343
C11	H25	1.088194
C11	H26	1.089946
C12	H28	1.092591
C12	H27	1.089670
C12	C14	1.512260
C13	H29	1.093346
C13	H30	1.091700
C13	C15	1.509280
C14	H31	1.089729
C14	H33	1.090728
C14	H32	1.088964
C15	H35	1.089562
C15	H36	1.088976
C15	H34	1.090056

Total SCF energy

	Value	Units
Total Energy	-2042.18041712	Eh
Nuclear Repulsion	1707.83168691	Eh
Electronic Energy	-3750.01210403	Eh
One Electron Energy	-6210.51617031	Eh
Two Electron Energy	2460.50406629	Eh
Potential Energy	-4079.18559282	Eh
Kinetic Energy	2037.00517570	Eh
Virial Ratio	2.00254061
Dispersion correction	-0.018127714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06616	-16.10345	0.96271
y	-4.98191	5.13761	0.15570
z	9.37927	-8.41318	0.96609
μ [Debye]			3.48921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18041712	Eh
Final Single Point Energy	-2042.19854483
Nuclear Repulsion	1707.83168691	Eh
Dispersion correction	-0.018127714	Eh

Report data

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