Terbufos_CONF273_gas

Title:	Terbufos_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391765
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_CONF273_gas
S	1.868660	-1.297926	0.989951
S	-0.083424	0.851594	1.660593
S	-0.268993	1.627645	-1.642909
P	-1.079270	0.687897	-0.183994
O	-1.305194	-0.851115	-0.499098
O	-2.529473	1.171518	0.309817
C	3.169632	-1.431645	-0.306590
C	2.613969	-1.032423	-1.667378
C	4.386740	-0.591648	0.061375
C	3.536793	-2.913651	-0.305416
C	1.613510	0.487956	1.133108
C	-1.808630	-1.814468	0.435755
C	-2.874408	2.564435	0.343338
C	-3.250262	-2.150290	0.131982
C	-3.691951	2.945004	-0.867790
H	2.293860	0.008845	-1.701049
H	3.380070	-1.163647	-2.435898
H	1.751811	-1.641447	-1.936237
H	4.773769	-0.861825	1.043957
H	4.160861	0.475552	0.066473
H	5.182662	-0.745845	-0.671266
H	3.941227	-3.227914	0.657300
H	2.673738	-3.540623	-0.534357
H	4.294693	-3.104800	-1.067664
H	2.258382	0.924355	1.895311
H	1.798237	1.000453	0.187264
H	-1.166082	-2.688221	0.330854
H	-1.692717	-1.454762	1.460939
H	-3.440349	2.708634	1.264048
H	-1.973692	3.180536	0.408504
H	-3.898682	-1.285710	0.264487
H	-3.365736	-2.515788	-0.887837
H	-3.590882	-2.934641	0.808919
H	-4.588272	2.330769	-0.949213
H	-4.004371	3.986629	-0.786107
H	-3.109823	2.836732	-1.781732

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	1.841583
S1	C11	1.809688
S2	C11	1.813852
S2	P4	2.102619
S3	P4	1.915231
P4	O6	1.606495
P4	O5	1.587101
O5	C12	1.433683
O6	C13	1.435382
C7	C8	1.523116
C7	C10	1.526811
C7	C9	1.523924
C8	H16	1.089882
C8	H17	1.093048
C8	H18	1.089271
C9	H21	1.092717
C9	H20	1.090854
C9	H19	1.090071
C10	H22	1.090482
C10	H24	1.091775
C10	H23	1.091042
C11	H26	1.091512
C11	H25	1.089613
C12	H28	1.092624
C12	H27	1.089641
C12	C14	1.511078
C13	H30	1.093214
C13	H29	1.090316
C13	C15	1.509980
C14	H31	1.088809
C14	H32	1.089474
C14	H33	1.090629
C15	H35	1.090532
C15	H36	1.088984
C15	H34	1.089636

Total SCF energy

	Value	Units
Total Energy	-2042.17989973	Eh
Nuclear Repulsion	1720.82304820	Eh
Electronic Energy	-3763.00294793	Eh
One Electron Energy	-6236.61646440	Eh
Two Electron Energy	2473.61351648	Eh
Potential Energy	-4079.18389308	Eh
Kinetic Energy	2037.00399335	Eh
Virial Ratio	2.00254094
Dispersion correction	-0.018091214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93519	-6.06678	-0.13159
y	-8.48119	8.28609	-0.19510
z	-4.39465	4.91151	0.51685
μ [Debye]			1.44351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17989973	Eh
Final Single Point Energy	-2042.19799094
Nuclear Repulsion	1720.8230482	Eh
Dispersion correction	-0.018091214	Eh

Report data

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