Terbufos_CONF23_gas

Title:	Terbufos_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391801
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_CONF23_gas
S	2.014750	0.079006	-0.923473
S	-0.177065	-1.126825	0.900256
S	-1.683548	0.267487	-1.798649
P	-1.655671	0.157544	0.120693
O	-2.984628	-0.367660	0.835200
O	-1.525522	1.503883	0.967267
C	3.510656	-0.178883	0.119611
C	4.265325	-1.423601	-0.331592
C	4.352837	1.066407	-0.149864
C	3.165836	-0.263585	1.600245
C	0.949326	-1.311285	-0.524147
C	-3.888457	-1.269983	0.191787
C	-0.327788	2.285228	1.017392
C	-3.363756	-2.687256	0.124340
C	-0.177660	3.209572	-0.169111
H	4.530570	-1.366506	-1.386732
H	5.186009	-1.534311	0.246424
H	3.684738	-2.334915	-0.179850
H	3.835957	1.974103	0.163935
H	4.599769	1.165262	-1.207769
H	5.290515	1.005735	0.406053
H	2.568713	-1.143754	1.838675
H	4.084599	-0.325747	2.188934
H	2.610285	0.612037	1.934595
H	0.344766	-1.505891	-1.409369
H	1.533042	-2.208210	-0.315006
H	-4.796837	-1.223373	0.791514
H	-4.125511	-0.900052	-0.808444
H	-0.405945	2.853052	1.944504
H	0.543163	1.628776	1.100487
H	-2.509453	-2.768769	-0.546785
H	-3.064665	-3.052084	1.106223
H	-4.148232	-3.342287	-0.256133
H	-0.018242	2.656591	-1.092489
H	-1.053727	3.845639	-0.291357
H	0.688068	3.853583	-0.009491

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	1.841810
S1	C11	1.796524
S2	P4	2.107984
S2	C11	1.825296
S3	P4	1.922690
P4	O5	1.597650
P4	O6	1.595699
O5	C12	1.430061
O6	C13	1.430936
C7	C10	1.522614
C7	C9	1.527296
C7	C8	1.523953
C8	H18	1.091146
C8	H16	1.089466
C8	H17	1.092711
C9	H20	1.090830
C9	H19	1.090663
C9	H21	1.091771
C10	H24	1.089560
C10	H23	1.092952
C10	H22	1.090001
C11	H26	1.090385
C11	H25	1.089487
C12	C14	1.512786
C12	H27	1.089495
C12	H28	1.092477
C13	H30	1.093796
C13	H29	1.089986
C13	C15	1.511536
C14	H32	1.089334
C14	H31	1.089443
C14	H33	1.090517
C15	H34	1.088039
C15	H35	1.089504
C15	H36	1.090740

Total SCF energy

	Value	Units
Total Energy	-2042.17894109	Eh
Nuclear Repulsion	1732.09817069	Eh
Electronic Energy	-3774.27711179	Eh
One Electron Energy	-6259.07066472	Eh
Two Electron Energy	2484.79355293	Eh
Potential Energy	-4079.18887734	Eh
Kinetic Energy	2037.00993624	Eh
Virial Ratio	2.00253755
Dispersion correction	-0.018573677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.39514	-18.53482	0.86032
y	-1.36851	0.87563	-0.49288
z	3.86479	-3.19408	0.67070
μ [Debye]			3.04266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17894109	Eh
Final Single Point Energy	-2042.19751477
Nuclear Repulsion	1732.09817069	Eh
Dispersion correction	-0.018573677	Eh

Report data

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