Terbufos_CONF308_gas

Title:	Terbufos_CONF308_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391737
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_CONF308_gas
S	2.065130	0.295042	0.914263
S	-0.688512	-0.674472	1.465626
S	-0.921466	-0.370639	-1.916238
P	-1.640777	0.174839	-0.218300
O	-3.162258	-0.188252	0.099176
O	-1.754160	1.739495	0.056828
C	3.431115	-0.175223	-0.226622
C	2.954395	-0.146627	-1.672743
C	4.489266	0.902127	0.000941
C	3.992566	-1.543512	0.139802
C	0.937824	-1.115275	0.805200
C	-3.823325	-1.299802	-0.515363
C	-0.631645	2.617368	-0.116002
C	-3.372243	-2.636838	0.028961
C	-0.259483	3.244160	1.205597
H	3.783886	-0.382455	-2.344336
H	2.162326	-0.870121	-1.864028
H	2.567380	0.835438	-1.941760
H	5.341240	0.727314	-0.658995
H	4.853057	0.897377	1.028919
H	4.101478	1.898233	-0.218096
H	3.269139	-2.341918	-0.029573
H	4.864448	-1.766527	-0.479265
H	4.302253	-1.579524	1.184082
H	0.817439	-1.457934	-0.223896
H	1.281954	-1.946972	1.419746
H	-4.880597	-1.136106	-0.311439
H	-3.677377	-1.257755	-1.597031
H	0.220909	2.080499	-0.538500
H	-0.939791	3.371370	-0.841175
H	-2.340060	-2.853869	-0.242707
H	-3.459730	-2.679970	1.113603
H	-3.998552	-3.423287	-0.393257
H	0.064831	2.489297	1.920302
H	0.566058	3.940705	1.057639
H	-1.095168	3.796004	1.634986

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	1.840838
S1	C11	1.808786
S2	P4	2.112758
S2	C11	1.809817
S3	P4	1.923005
P4	O5	1.596099
P4	O6	1.592702
O5	C12	1.431856
O6	C13	1.435469
C7	C8	1.522940
C7	C9	1.527138
C7	C10	1.523715
C8	H16	1.093027
C8	H18	1.089313
C8	H17	1.089682
C9	H21	1.091139
C9	H20	1.090461
C9	H19	1.091758
C10	H24	1.089827
C10	H22	1.090636
C10	H23	1.092318
C11	H26	1.089868
C11	H25	1.091305
C12	H27	1.089131
C12	H28	1.092279
C12	C14	1.512425
C13	H29	1.092511
C13	H30	1.090573
C13	C15	1.509303
C14	H31	1.089178
C14	H32	1.089019
C14	H33	1.090428
C15	H35	1.090222
C15	H34	1.088945
C15	H36	1.089622

Total SCF energy

	Value	Units
Total Energy	-2042.17988956	Eh
Nuclear Repulsion	1727.47554309	Eh
Electronic Energy	-3769.65543265	Eh
One Electron Energy	-6249.80511350	Eh
Two Electron Energy	2480.14968085	Eh
Potential Energy	-4079.19328186	Eh
Kinetic Energy	2037.01339230	Eh
Virial Ratio	2.00253631
Dispersion correction	-0.018671690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.35968	-17.83162	0.52806
y	-1.84257	1.46407	-0.37850
z	-2.26035	2.26128	0.00093
μ [Debye]			1.65141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17988956	Eh
Final Single Point Energy	-2042.19856125
Nuclear Repulsion	1727.47554309	Eh
Dispersion correction	-0.018671690	Eh

Report data

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