Terbufos_CONF121_gas

Title:	Terbufos_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391867
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_CONF121_gas
S	2.187851	0.377131	-0.937996
S	0.269655	-1.581248	0.496046
S	-1.424844	0.343416	-1.745137
P	-1.403351	-0.411096	0.024187
O	-2.569660	-1.435080	0.397832
O	-1.532499	0.616414	1.248046
C	3.704360	0.119206	0.073714
C	3.374911	-0.383547	1.472964
C	4.659427	-0.835111	-0.633019
C	4.324996	1.512834	0.151964
C	1.368170	-1.220863	-0.917009
C	-3.886502	-1.305128	-0.154923
C	-0.653920	1.745587	1.347907
C	-4.633456	-0.096025	0.362668
C	-1.340486	3.004318	0.869662
H	4.285707	-0.413834	2.076351
H	2.655344	0.263209	1.973711
H	2.960416	-1.391416	1.464575
H	5.584550	-0.934139	-0.060017
H	4.913247	-0.476048	-1.629847
H	4.240411	-1.837509	-0.733257
H	3.665583	2.215862	0.662088
H	5.262772	1.468575	0.709176
H	4.546216	1.912624	-0.838667
H	0.784306	-1.287654	-1.833625
H	2.092745	-2.035140	-0.925061
H	-3.818648	-1.277629	-1.245079
H	-4.394818	-2.225778	0.128665
H	-0.386985	1.820482	2.402859
H	0.269208	1.571133	0.786413
H	-4.186176	0.834110	0.013615
H	-5.659910	-0.125280	-0.004330
H	-4.662916	-0.079996	1.451252
H	-0.684324	3.861079	1.025906
H	-1.570384	2.944250	-0.193007
H	-2.264281	3.184566	1.419086

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	1.841163
S1	C11	1.796080
S2	C11	1.825743
S2	P4	2.095437
S3	P4	1.923605
P4	O6	1.603211
P4	O5	1.596380
O5	C12	1.434050
O6	C13	1.434191
C7	C10	1.527583
C7	C8	1.522891
C7	C9	1.523924
C8	H16	1.092951
C8	H17	1.089412
C8	H18	1.089806
C9	H21	1.091065
C9	H19	1.092699
C9	H20	1.089503
C10	H22	1.090550
C10	H24	1.090926
C10	H23	1.091727
C11	H26	1.090010
C11	H25	1.088826
C12	H27	1.092612
C12	H28	1.089222
C12	C14	1.512538
C13	H29	1.090774
C13	C15	1.511455
C13	H30	1.094475
C14	H33	1.089101
C14	H32	1.090482
C14	H31	1.089518
C15	H34	1.090413
C15	H35	1.088911
C15	H36	1.089841

Total SCF energy

	Value	Units
Total Energy	-2042.17939018	Eh
Nuclear Repulsion	1720.01156955	Eh
Electronic Energy	-3762.19095973	Eh
One Electron Energy	-6235.03545576	Eh
Two Electron Energy	2472.84449603	Eh
Potential Energy	-4079.19757014	Eh
Kinetic Energy	2037.01817996	Eh
Virial Ratio	2.00253371
Dispersion correction	-0.017929159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59796	-12.11998	0.47798
y	8.84275	-8.83270	0.01005
z	6.65785	-6.00793	0.64992
μ [Debye]			2.05078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17939018	Eh
Final Single Point Energy	-2042.19731934
Nuclear Repulsion	1720.01156955	Eh
Dispersion correction	-0.017929159	Eh

Report data

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