Terbufos_CONF346_gas

Title:	Terbufos_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391711
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_CONF346_gas
S	2.144415	0.122007	-1.050545
S	0.103329	-1.844731	0.236652
S	-1.453298	0.153420	-2.058310
P	-1.219162	-0.292613	-0.202109
O	-2.471663	-0.921957	0.573717
O	-0.810734	0.933322	0.749925
C	3.399674	0.092844	0.293572
C	4.044505	1.475200	0.190778
C	2.763981	-0.078226	1.667422
C	4.442476	-0.986951	0.036669
C	1.368743	-1.499370	-1.035309
C	-3.708472	-0.199181	0.616042
C	-0.475668	2.240053	0.272421
C	-4.795631	-1.138155	1.077544
C	-1.692709	3.135174	0.241809
H	4.499540	1.639151	-0.786853
H	3.316756	2.269215	0.364614
H	4.827849	1.572448	0.944875
H	2.314734	-1.061515	1.793983
H	1.981489	0.659744	1.840726
H	3.525823	0.041835	2.442030
H	4.906072	-0.868657	-0.942436
H	5.228352	-0.934975	0.793900
H	4.016531	-1.989670	0.092635
H	0.899065	-1.602477	-2.013214
H	2.102245	-2.299231	-0.933449
H	-3.609401	0.647818	1.300174
H	-3.938412	0.195933	-0.377776
H	0.274632	2.619776	0.966990
H	-0.013867	2.176631	-0.713613
H	-5.742811	-0.600707	1.125922
H	-4.916062	-1.971572	0.386957
H	-4.584434	-1.537319	2.068766
H	-2.414734	2.785603	-0.496170
H	-2.178930	3.185197	1.216276
H	-1.398667	4.147719	-0.037112

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	1.839341
S1	C11	1.797432
S2	P4	2.085801
S2	C11	1.827138
S3	P4	1.923343
P4	O5	1.602104
P4	O6	1.605023
O5	C12	1.433141
O6	C13	1.431022
C7	C9	1.523428
C7	C8	1.528817
C7	C10	1.522955
C8	H17	1.091008
C8	H16	1.090733
C8	H18	1.091672
C9	H21	1.093085
C9	H20	1.089462
C9	H19	1.088438
C10	H24	1.090874
C10	H23	1.092566
C10	H22	1.089753
C11	H26	1.090036
C11	H25	1.089737
C12	H28	1.093920
C12	C14	1.508831
C12	H27	1.093279
C13	H29	1.090672
C13	H30	1.090663
C13	C15	1.511082
C14	H33	1.089246
C14	H31	1.090110
C14	H32	1.089035
C15	H36	1.090644
C15	H34	1.090015
C15	H35	1.090183

Total SCF energy

	Value	Units
Total Energy	-2042.17963243	Eh
Nuclear Repulsion	1732.78219038	Eh
Electronic Energy	-3774.96182281	Eh
One Electron Energy	-6260.56854226	Eh
Two Electron Energy	2485.60671945	Eh
Potential Energy	-4079.19297016	Eh
Kinetic Energy	2037.01333773	Eh
Virial Ratio	2.00253621
Dispersion correction	-0.018467252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99322	-8.62314	0.37008
y	9.69965	-9.25230	0.44735
z	10.56190	-9.64059	0.92131
μ [Debye]			2.76800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17963243	Eh
Final Single Point Energy	-2042.19809968
Nuclear Repulsion	1732.78219038	Eh
Dispersion correction	-0.018467252	Eh

Report data

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