Terbufos_CONF188_gas

Title:	Terbufos_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391826
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_CONF188_gas
S	2.987259	-0.110682	1.000942
S	0.018508	-0.105181	1.422800
S	-1.050897	0.523099	-1.760911
P	-1.484292	0.485912	0.121132
O	-2.668121	-0.508907	0.544729
O	-1.975170	1.874052	0.743607
C	3.153026	-1.174062	-0.495377
C	3.390082	-0.314041	-1.730142
C	4.390834	-2.015861	-0.192900
C	1.940302	-2.073474	-0.693276
C	1.460263	0.789504	0.726689
C	-3.005631	-1.684389	-0.200219
C	-2.901241	2.710457	0.031410
C	-2.053963	-2.830108	0.057645
C	-2.195261	3.935884	-0.496837
H	3.567998	-0.952032	-2.599130
H	2.525093	0.306911	-1.967102
H	4.254884	0.336340	-1.602319
H	4.604447	-2.670653	-1.039719
H	4.242659	-2.643475	0.686439
H	5.271699	-1.394648	-0.023828
H	2.135424	-2.767919	-1.514374
H	1.722141	-2.655606	0.201600
H	1.048643	-1.504654	-0.957610
H	1.550481	1.747944	1.233813
H	1.287780	0.977285	-0.333942
H	-4.014800	-1.938619	0.123376
H	-3.041373	-1.444886	-1.265534
H	-3.374560	2.162577	-0.787376
H	-3.680372	2.976265	0.746400
H	-1.057093	-2.620303	-0.328584
H	-1.971634	-3.049989	1.121592
H	-2.422729	-3.724945	-0.444768
H	-2.914831	4.596230	-0.981866
H	-1.716371	4.493975	0.307296
H	-1.439622	3.660322	-1.231441

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	1.843157
S1	C11	1.793674
S2	C11	1.834036
S2	P4	2.074160
S3	P4	1.931657
P4	O5	1.603294
P4	O6	1.598552
O5	C12	1.431998
O6	C13	1.436804
C7	C8	1.523311
C7	C9	1.527183
C7	C10	1.522762
C8	H16	1.092624
C8	H17	1.090843
C8	H18	1.089595
C9	H20	1.090455
C9	H21	1.091061
C9	H19	1.091552
C10	H22	1.092945
C10	H24	1.090176
C10	H23	1.089621
C11	H26	1.090848
C11	H25	1.088081
C12	C14	1.511568
C12	H28	1.092490
C12	H27	1.089848
C13	H30	1.090371
C13	C15	1.509677
C13	H29	1.092984
C14	H32	1.089545
C14	H33	1.090477
C14	H31	1.089468
C15	H36	1.089297
C15	H34	1.090454
C15	H35	1.089693

Total SCF energy

	Value	Units
Total Energy	-2042.18164998	Eh
Nuclear Repulsion	1709.50504175	Eh
Electronic Energy	-3751.68669173	Eh
One Electron Energy	-6213.81158273	Eh
Two Electron Energy	2462.12489100	Eh
Potential Energy	-4079.19124376	Eh
Kinetic Energy	2037.00959378	Eh
Virial Ratio	2.00253904
Dispersion correction	-0.018356822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42233	-7.93923	-0.51690
y	-6.71935	6.57662	-0.14274
z	-10.03657	9.69492	-0.34165
μ [Debye]			1.61617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18164998	Eh
Final Single Point Energy	-2042.2000068
Nuclear Repulsion	1709.50504175	Eh
Dispersion correction	-0.018356822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License