Terbufos_CONF182_gas

Title:	Terbufos_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391831
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_CONF182_gas
S	2.728835	-0.088135	1.149471
S	-0.277112	0.021591	1.289872
S	-0.870574	0.836267	-1.951152
P	-1.655127	0.451249	-0.231452
O	-2.637964	-0.801373	-0.115091
O	-2.677819	1.540971	0.335418
C	3.013476	-1.166800	-0.316657
C	1.805947	-2.042973	-0.621025
C	3.385352	-0.327738	-1.533067
C	4.198719	-2.031856	0.108624
C	1.257701	0.847277	0.725064
C	-2.284778	-2.087374	-0.639782
C	-2.563595	2.929420	0.021338
C	-2.041633	-3.078997	0.473989
C	-1.386815	3.592498	0.703309
H	1.484990	-2.604725	0.255750
H	0.961479	-1.455664	-0.981504
H	2.064704	-2.755248	-1.408671
H	3.624941	-0.980881	-2.375747
H	4.252877	0.300480	-1.333215
H	2.563588	0.313422	-1.854514
H	5.072122	-1.427185	0.357665
H	3.954222	-2.649418	0.973477
H	4.478990	-2.697210	-0.710061
H	1.335787	1.808539	1.229603
H	1.186809	1.029255	-0.348196
H	-3.125265	-2.398707	-1.260953
H	-1.412809	-2.010448	-1.295067
H	-2.502504	3.057805	-1.062017
H	-3.501805	3.367157	0.360545
H	-1.867542	-4.066881	0.046200
H	-1.167846	-2.809483	1.066057
H	-2.902323	-3.148909	1.138236
H	-1.390068	3.407049	1.776948
H	-0.438752	3.246790	0.290163
H	-1.434216	4.670127	0.544855

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	1.842300
S1	C11	1.794255
S2	C11	1.832053
S2	P4	2.097131
S3	P4	1.929023
P4	O5	1.596424
P4	O6	1.598354
O5	C12	1.433122
O6	C13	1.428105
C7	C9	1.523801
C7	C10	1.527739
C7	C8	1.522644
C8	H18	1.093013
C8	H17	1.089956
C8	H16	1.089639
C9	H19	1.092753
C9	H21	1.090738
C9	H20	1.089586
C10	H23	1.090473
C10	H22	1.091092
C10	H24	1.091555
C11	H26	1.090884
C11	H25	1.088431
C12	H27	1.090504
C12	H28	1.093456
C12	C14	1.510934
C13	H30	1.089455
C13	H29	1.092645
C13	C15	1.513132
C14	H31	1.090516
C14	H33	1.089449
C14	H32	1.089351
C15	H34	1.089542
C15	H36	1.090247
C15	H35	1.090425

Total SCF energy

	Value	Units
Total Energy	-2042.17971809	Eh
Nuclear Repulsion	1724.79188606	Eh
Electronic Energy	-3766.97160415	Eh
One Electron Energy	-6244.15319879	Eh
Two Electron Energy	2477.18159464	Eh
Potential Energy	-4079.18191136	Eh
Kinetic Energy	2037.00219327	Eh
Virial Ratio	2.00254174
Dispersion correction	-0.019322835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52269	-12.45854	0.06415
y	-7.87824	7.74855	-0.12970
z	-3.74859	3.64552	-0.10307
μ [Debye]			0.45156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17971809	Eh
Final Single Point Energy	-2042.19904092
Nuclear Repulsion	1724.79188606	Eh
Dispersion correction	-0.019322835	Eh

Report data

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