Terbufos_CONF132_gas

Title:	Terbufos_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391861
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_CONF132_gas
S	2.017947	-1.003685	-0.938528
S	0.463236	1.043603	0.759131
S	-1.382948	1.265626	-2.079124
P	-1.300074	0.593069	-0.289685
O	-1.526520	-0.978270	-0.216492
O	-2.358231	1.148763	0.785422
C	3.344328	-1.488182	0.240912
C	3.548778	-2.975800	-0.038349
C	4.629359	-0.725164	-0.058389
C	2.917275	-1.282860	1.688004
C	1.694500	0.720135	-0.549634
C	-1.374709	-1.778618	0.960064
C	-2.675742	2.547429	0.837511
C	-2.714584	-2.089929	1.586725
C	-3.999341	2.817042	0.162694
H	3.835618	-3.155131	-1.075410
H	4.345356	-3.364557	0.598985
H	2.644722	-3.549921	0.167454
H	5.431329	-1.067489	0.600116
H	4.520909	0.347765	0.107239
H	4.948552	-0.875253	-1.089185
H	2.782361	-0.229709	1.934583
H	1.980596	-1.795807	1.904167
H	3.684733	-1.676766	2.359112
H	2.602308	1.238109	-0.241102
H	1.337998	1.195745	-1.464405
H	-0.874416	-2.688992	0.629442
H	-0.709214	-1.288095	1.675124
H	-2.707991	2.809794	1.895403
H	-1.880355	3.138938	0.375932
H	-3.379745	-2.578027	0.875347
H	-2.572136	-2.766692	2.430106
H	-3.203933	-1.190168	1.955319
H	-4.800145	2.232640	0.614781
H	-4.254810	3.872395	0.262833
H	-3.949112	2.578809	-0.898654

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	C11	1.796500
S1	C7	1.839865
S2	C11	1.825790
S2	P4	2.100538
S3	P4	1.913451
P4	O6	1.607590
P4	O5	1.589258
O5	C12	1.431044
O6	C13	1.435198
C7	C8	1.527349
C7	C10	1.522697
C7	C9	1.524166
C8	H17	1.091725
C8	H16	1.090840
C8	H18	1.090544
C9	H19	1.092690
C9	H20	1.091041
C9	H21	1.089473
C10	H24	1.092950
C10	H23	1.089591
C10	H22	1.090014
C11	H25	1.089773
C11	H26	1.090919
C12	H28	1.093072
C12	C14	1.511583
C12	H27	1.090131
C13	H30	1.093425
C13	H29	1.090418
C13	C15	1.509961
C14	H32	1.090684
C14	H33	1.088528
C14	H31	1.089375
C15	H36	1.088916
C15	H35	1.090441
C15	H34	1.089585

Total SCF energy

	Value	Units
Total Energy	-2042.17955681	Eh
Nuclear Repulsion	1710.79883148	Eh
Electronic Energy	-3752.97838830	Eh
One Electron Energy	-6216.44976932	Eh
Two Electron Energy	2463.47138102	Eh
Potential Energy	-4079.18696029	Eh
Kinetic Energy	2037.00740348	Eh
Virial Ratio	2.00253909
Dispersion correction	-0.017666676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78553	-9.17541	0.61013
y	-9.02470	8.85948	-0.16522
z	13.14338	-11.58200	1.56138
μ [Debye]			4.28159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17955681	Eh
Final Single Point Energy	-2042.19722349
Nuclear Repulsion	1710.79883148	Eh
Dispersion correction	-0.017666676	Eh

Report data

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