Terbufos_CONF236_gas

Title:	Terbufos_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391794
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_CONF236_gas
S	2.088971	0.113916	-0.986763
S	0.067584	-1.641022	0.585754
S	-1.609541	0.118260	-1.815551
P	-1.292259	-0.147699	0.064931
O	-2.487272	-0.714495	0.962363
O	-0.870781	1.174460	0.871151
C	3.481088	0.061919	0.214823
C	4.174487	1.407513	0.003893
C	2.989999	-0.049264	1.652118
C	4.441084	-1.071824	-0.123112
C	1.238446	-1.458220	-0.801713
C	-3.782701	-0.100302	0.922471
C	-0.490892	2.405787	0.248458
C	-4.744023	-0.948368	0.123563
C	-1.676165	3.334452	0.122566
H	4.526018	1.525232	-1.021892
H	3.508975	2.240610	0.233355
H	5.040428	1.482246	0.664331
H	2.522833	-1.011371	1.855670
H	2.258361	0.723543	1.885110
H	3.834637	0.059417	2.337363
H	4.800563	-0.997042	-1.149125
H	5.306326	-1.040308	0.543344
H	3.981170	-2.052799	0.004369
H	0.688752	-1.608799	-1.730769
H	1.940139	-2.285648	-0.695225
H	-4.104426	-0.006125	1.960187
H	-3.727160	0.909269	0.505580
H	0.278351	2.832720	0.892660
H	-0.040161	2.216946	-0.726359
H	-5.739506	-0.503382	0.152974
H	-4.430511	-1.015164	-0.917886
H	-4.813277	-1.956338	0.531996
H	-2.414929	2.929681	-0.569407
H	-2.153173	3.508985	1.087121
H	-1.349476	4.298370	-0.269114

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	1.839702
S1	C11	1.797011
S2	P4	2.085772
S2	C11	1.824664
S3	P4	1.925517
P4	O5	1.598342
P4	O6	1.604911
O5	C12	1.434211
O6	C13	1.431163
C7	C9	1.522940
C7	C8	1.528371
C7	C10	1.523537
C8	H17	1.090692
C8	H16	1.090718
C8	H18	1.091612
C9	H21	1.093062
C9	H20	1.089408
C9	H19	1.088727
C10	H24	1.090910
C10	H23	1.092612
C10	H22	1.089734
C11	H26	1.090115
C11	H25	1.089946
C12	H27	1.090519
C12	C14	1.510500
C12	H28	1.093671
C13	H29	1.090414
C13	H30	1.090453
C13	C15	1.511006
C14	H33	1.089778
C14	H32	1.089664
C14	H31	1.090809
C15	H36	1.090540
C15	H34	1.090155
C15	H35	1.090121

Total SCF energy

	Value	Units
Total Energy	-2042.17919251	Eh
Nuclear Repulsion	1729.89047666	Eh
Electronic Energy	-3772.06966918	Eh
One Electron Energy	-6254.81863464	Eh
Two Electron Energy	2482.74896546	Eh
Potential Energy	-4079.19255186	Eh
Kinetic Energy	2037.01335935	Eh
Virial Ratio	2.00253598
Dispersion correction	-0.018297018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.29806	-9.87160	0.42646
y	9.08282	-8.64688	0.43594
z	5.63452	-4.90666	0.72787
μ [Debye]			2.41364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17919251	Eh
Final Single Point Energy	-2042.19748953
Nuclear Repulsion	1729.89047666	Eh
Dispersion correction	-0.018297018	Eh

Report data

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