Terbufos_CONF144_gas

Title:	Terbufos_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391856
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_CONF144_gas
S	1.883744	-1.367888	-0.779507
S	0.948079	1.413109	0.253647
S	-1.407585	0.024483	-1.779625
P	-1.064594	0.978866	-0.145561
O	-1.606445	0.306268	1.204936
O	-1.693423	2.439501	-0.001055
C	3.258623	-1.629544	0.418764
C	4.540490	-0.951079	-0.045600
C	2.876879	-1.164224	1.818649
C	3.443397	-3.146757	0.409450
C	1.794252	0.409850	-1.016764
C	-1.318247	-1.067043	1.499545
C	-2.952047	2.774691	-0.600272
C	-2.547676	-1.918916	1.285970
C	-4.129236	2.114959	0.082869
H	4.798636	-1.237444	-1.065107
H	4.471112	0.136587	-0.001323
H	5.368545	-1.237887	0.606610
H	3.672313	-1.416383	2.524719
H	1.960105	-1.645789	2.158412
H	2.719751	-0.087758	1.866328
H	3.726616	-3.512951	-0.577785
H	4.231557	-3.425400	1.111644
H	2.532196	-3.663800	0.714297
H	2.786518	0.850315	-1.106208
H	1.281311	0.557560	-1.966208
H	-0.485213	-1.430929	0.890355
H	-0.997747	-1.090930	2.542124
H	-3.014186	3.859209	-0.519864
H	-2.927776	2.514655	-1.661373
H	-2.834996	-1.929804	0.235345
H	-2.342817	-2.945374	1.591565
H	-3.388463	-1.554486	1.875759
H	-4.130159	1.035878	-0.067477
H	-4.133836	2.315867	1.153281
H	-5.054439	2.507694	-0.340199

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	1.842447
S1	C11	1.795732
S2	C11	1.826604
S2	P4	2.097328
S3	P4	1.923189
P4	O6	1.596798
P4	O5	1.603070
O5	C12	1.433819
O6	C13	1.433718
C7	C10	1.528451
C7	C8	1.522870
C7	C9	1.523788
C8	H18	1.092388
C8	H17	1.090775
C8	H16	1.089972
C9	H21	1.088918
C9	H19	1.093085
C9	H20	1.089871
C10	H24	1.091124
C10	H22	1.090387
C10	H23	1.091748
C11	H25	1.089312
C11	H26	1.089206
C12	C14	1.510893
C12	H28	1.090991
C12	H27	1.094290
C13	H30	1.092769
C13	H29	1.089269
C13	C15	1.512515
C14	H33	1.089763
C14	H32	1.090400
C14	H31	1.089259
C15	H34	1.089505
C15	H35	1.089113
C15	H36	1.090517

Total SCF energy

	Value	Units
Total Energy	-2042.17928977	Eh
Nuclear Repulsion	1720.01833456	Eh
Electronic Energy	-3762.19762434	Eh
One Electron Energy	-6235.02608933	Eh
Two Electron Energy	2472.82846499	Eh
Potential Energy	-4079.18928210	Eh
Kinetic Energy	2037.00999233	Eh
Virial Ratio	2.00253769
Dispersion correction	-0.018139480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78032	-6.41591	0.36441
y	-12.18273	12.08288	-0.09985
z	9.74828	-9.04318	0.70510
μ [Debye]			2.03334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17928977	Eh
Final Single Point Energy	-2042.19742925
Nuclear Repulsion	1720.01833456	Eh
Dispersion correction	-0.018139480	Eh

Report data

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