Terbufos_CONF127_gas

Title:	Terbufos_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391866
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_CONF127_gas
S	1.966096	-0.092717	1.362848
S	0.251686	-1.011733	-1.054668
S	-2.666428	0.219282	-1.974269
P	-1.578836	-0.231687	-0.461297
O	-2.119012	-1.360809	0.540269
O	-1.271666	0.946467	0.583132
C	3.639952	-0.150921	0.596649
C	3.569142	-0.026053	-0.919522
C	4.349228	1.066241	1.187016
C	4.371229	-1.424813	1.002739
C	1.069605	-1.412382	0.538095
C	-3.521978	-1.576043	0.739662
C	-1.167982	2.317329	0.181423
C	-4.182368	-0.463328	1.521826
C	0.068357	2.618831	-0.635760
H	4.578611	0.067824	-1.327801
H	3.116295	-0.900644	-1.387747
H	2.995259	0.847882	-1.225438
H	4.388262	1.021990	2.276438
H	3.853780	1.994906	0.901729
H	5.376542	1.108338	0.819882
H	3.872654	-2.321774	0.632009
H	5.380956	-1.428016	0.584821
H	4.451112	-1.508932	2.086058
H	1.732412	-2.248696	0.315312
H	0.322157	-1.786839	1.234802
H	-4.007975	-1.707138	-0.229942
H	-3.583036	-2.521050	1.278302
H	-2.069401	2.598013	-0.369017
H	-1.154873	2.875232	1.117178
H	-4.206254	0.465815	0.953183
H	-5.213695	-0.740940	1.742123
H	-3.671290	-0.280855	2.466291
H	0.133142	3.695831	-0.795616
H	0.970080	2.288483	-0.121970
H	0.031205	2.140010	-1.613827

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	1.841804
S1	C11	1.795948
S2	P4	2.076384
S2	C11	1.834777
S3	P4	1.917111
P4	O5	1.603072
P4	O6	1.604130
O5	C12	1.433317
O6	C13	1.432265
C7	C10	1.523967
C7	C8	1.522951
C7	C9	1.527445
C8	H16	1.092947
C8	H18	1.089352
C8	H17	1.090511
C9	H21	1.091757
C9	H19	1.091019
C9	H20	1.090539
C10	H24	1.089512
C10	H22	1.091126
C10	H23	1.092801
C11	H26	1.088254
C11	H25	1.090122
C12	H28	1.089449
C12	C14	1.511962
C12	H27	1.092479
C13	H30	1.089525
C13	C15	1.512358
C13	H29	1.092851
C14	H33	1.089271
C14	H32	1.090520
C14	H31	1.089602
C15	H34	1.090725
C15	H36	1.089617
C15	H35	1.089135

Total SCF energy

	Value	Units
Total Energy	-2042.17925751	Eh
Nuclear Repulsion	1717.63079433	Eh
Electronic Energy	-3759.81005184	Eh
One Electron Energy	-6230.17210530	Eh
Two Electron Energy	2470.36205346	Eh
Potential Energy	-4079.18538976	Eh
Kinetic Energy	2037.00613225	Eh
Virial Ratio	2.00253957
Dispersion correction	-0.018600551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70856	-16.92696	0.78160
y	5.42145	-5.45550	-0.03406
z	8.56863	-7.65389	0.91474
μ [Debye]			3.05947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17925751	Eh
Final Single Point Energy	-2042.19785806
Nuclear Repulsion	1717.63079433	Eh
Dispersion correction	-0.018600551	Eh

Report data

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