Terbufos_CONF344_gas

Title:	Terbufos_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391713
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_CONF344_gas
S	1.664383	-1.295695	0.799041
S	-0.102155	0.926896	1.699578
S	-0.580595	1.350433	-1.650788
P	-1.299949	0.681197	0.006160
O	-1.673732	-0.865490	0.064037
O	-2.659243	1.360974	0.516075
C	3.033117	-1.456608	-0.421317
C	3.309062	-2.957801	-0.467054
C	2.587294	-0.968566	-1.793773
C	4.274222	-0.709422	0.050528
C	1.514343	0.495903	0.998904
C	-2.014829	-1.638232	-1.092554
C	-3.018692	2.709602	0.196001
C	-1.581458	-3.064819	-0.857506
C	-2.233652	3.731157	0.987363
H	2.423891	-3.518145	-0.773117
H	4.097764	-3.166090	-1.192732
H	3.633342	-3.338005	0.502048
H	1.712765	-1.517235	-2.141866
H	3.391406	-1.109537	-2.520601
H	2.326072	0.089494	-1.797032
H	5.104449	-0.890226	-0.636531
H	4.114944	0.369418	0.080662
H	4.581046	-1.035651	1.044407
H	2.245005	0.884349	1.708520
H	1.632096	1.019506	0.049026
H	-3.094264	-1.572708	-1.249295
H	-1.521732	-1.223657	-1.974778
H	-2.893470	2.875618	-0.876526
H	-4.081639	2.774866	0.426429
H	-2.069891	-3.494017	0.016471
H	-1.844131	-3.672879	-1.723527
H	-0.503682	-3.120224	-0.709440
H	-2.308475	3.551050	2.059335
H	-1.180008	3.730613	0.710543
H	-2.630709	4.726133	0.783892

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	1.840815
S1	C11	1.808945
S2	C11	1.813771
S2	P4	2.088718
S3	P4	1.926350
P4	O5	1.592264
P4	O6	1.603057
O5	C12	1.432194
O6	C13	1.431939
C7	C8	1.527029
C7	C10	1.523570
C7	C9	1.523345
C8	H18	1.090354
C8	H16	1.091415
C8	H17	1.091808
C9	H21	1.089834
C9	H20	1.093045
C9	H19	1.089499
C10	H24	1.090120
C10	H23	1.090951
C10	H22	1.092711
C11	H25	1.090097
C11	H26	1.091006
C12	C14	1.509374
C12	H27	1.092722
C12	H28	1.092399
C13	H29	1.092500
C13	H30	1.089593
C13	C15	1.511991
C14	H31	1.089318
C14	H33	1.089309
C14	H32	1.090287
C15	H35	1.089401
C15	H34	1.089569
C15	H36	1.090427

Total SCF energy

	Value	Units
Total Energy	-2042.17995617	Eh
Nuclear Repulsion	1728.88663118	Eh
Electronic Energy	-3771.06658735	Eh
One Electron Energy	-6252.80634714	Eh
Two Electron Energy	2481.73975979	Eh
Potential Energy	-4079.19009127	Eh
Kinetic Energy	2037.01013510	Eh
Virial Ratio	2.00253795
Dispersion correction	-0.018303311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.02633	-12.84827	0.17806
y	-8.21433	8.22564	0.01131
z	-7.69878	7.44726	-0.25152
μ [Debye]			0.78382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17995617	Eh
Final Single Point Energy	-2042.19825949
Nuclear Repulsion	1728.88663118	Eh
Dispersion correction	-0.018303311	Eh

Report data

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