Terbufos_CONF340_gas

Title:	Terbufos_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391717
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_CONF340_gas
S	2.903010	0.025708	0.906428
S	-0.071229	0.203910	1.379457
S	-1.007297	0.615868	-1.864934
P	-1.598452	0.422291	-0.039000
O	-2.521016	-0.832374	0.319230
O	-2.596273	1.546331	0.504321
C	3.026277	-1.207659	-0.456230
C	4.245654	-2.042092	-0.068775
C	1.787831	-2.089886	-0.533877
C	3.270182	-0.506320	-1.786648
C	1.393358	0.927798	0.548325
C	-2.132734	-2.154197	-0.066790
C	-2.533693	2.898184	0.045840
C	-3.333051	-3.057924	0.077893
C	-1.297817	3.629976	0.523500
H	4.435153	-2.793456	-0.837598
H	5.143373	-1.428678	0.023053
H	4.090797	-2.562247	0.877087
H	0.915001	-1.533167	-0.875130
H	1.554700	-2.537856	0.431618
H	1.958700	-2.894773	-1.253461
H	2.420232	0.107755	-2.087323
H	4.154737	0.128627	-1.745554
H	3.419746	-1.247369	-2.575769
H	1.530844	1.939406	0.925957
H	1.198444	0.987528	-0.523652
H	-1.776839	-2.147165	-1.100720
H	-1.308135	-2.488813	0.568564
H	-2.593654	2.918913	-1.044967
H	-3.434368	3.365434	0.441987
H	-3.698173	-3.075782	1.103955
H	-4.146226	-2.739668	-0.573023
H	-3.057408	-4.075347	-0.199323
H	-1.380715	4.687051	0.269665
H	-1.176488	3.548303	1.603120
H	-0.396492	3.252246	0.039823

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	1.842071
S1	C11	1.794729
S2	C11	1.832978
S2	P4	2.095739
S3	P4	1.928982
P4	O5	1.598010
P4	O6	1.598221
O5	C12	1.430731
O6	C13	1.428855
C7	C10	1.523607
C7	C8	1.527508
C7	C9	1.522531
C8	H18	1.090503
C8	H17	1.091150
C8	H16	1.091580
C9	H21	1.093088
C9	H19	1.090056
C9	H20	1.089591
C10	H24	1.092811
C10	H23	1.089626
C10	H22	1.090829
C11	H25	1.088512
C11	H26	1.091189
C12	H27	1.093491
C12	H28	1.093438
C12	C14	1.509442
C13	H30	1.089252
C13	H29	1.092650
C13	C15	1.513627
C14	H31	1.089237
C14	H32	1.089143
C14	H33	1.089944
C15	H35	1.089482
C15	H34	1.090281
C15	H36	1.090417

Total SCF energy

	Value	Units
Total Energy	-2042.18116698	Eh
Nuclear Repulsion	1713.12065441	Eh
Electronic Energy	-3755.30182139	Eh
One Electron Energy	-6220.82501173	Eh
Two Electron Energy	2465.52319034	Eh
Potential Energy	-4079.18369898	Eh
Kinetic Energy	2037.00253200	Eh
Virial Ratio	2.00254228
Dispersion correction	-0.018643251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.43537	-9.43910	-0.00373
y	-8.42887	8.30227	-0.12661
z	-5.97990	5.85196	-0.12794
μ [Debye]			0.45761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18116698	Eh
Final Single Point Energy	-2042.19981023
Nuclear Repulsion	1713.12065441	Eh
Dispersion correction	-0.018643251	Eh

Report data

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