Terbufos_CONF186_gas

Title:	Terbufos_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391827
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_CONF186_gas
S	2.914688	-0.301007	1.149424
S	-0.080269	-0.316240	1.370006
S	-0.949170	0.823202	-1.734491
P	-1.496513	0.496555	0.088983
O	-2.725462	-0.517570	0.273963
O	-2.002687	1.774916	0.903303
C	3.181625	-1.159530	-0.459466
C	1.983361	-2.014383	-0.849511
C	3.495797	-0.146509	-1.553445
C	4.398689	-2.042674	-0.193989
C	1.409891	0.640366	0.889268
C	-2.993012	-1.588728	-0.639506
C	-2.937120	2.689177	0.306535
C	-2.030799	-2.746109	-0.490827
C	-2.240208	3.968828	-0.088463
H	2.230788	-2.603359	-1.736563
H	1.702558	-2.701078	-0.051555
H	1.113758	-1.405749	-1.099240
H	2.645568	0.503580	-1.764659
H	3.734301	-0.666075	-2.484755
H	4.347180	0.478600	-1.286114
H	5.267723	-1.455379	0.106476
H	4.197789	-2.778570	0.585236
H	4.662964	-2.583343	-1.104776
H	1.467182	1.527492	1.516535
H	1.308990	0.960833	-0.148543
H	-4.011039	-1.901358	-0.408668
H	-2.978905	-1.206692	-1.662926
H	-3.426286	2.238438	-0.560984
H	-3.704291	2.868810	1.060160
H	-1.990744	-3.105297	0.536977
H	-2.360570	-3.570290	-1.124151
H	-1.021942	-2.475229	-0.799352
H	-2.967495	4.677904	-0.484511
H	-1.751015	4.432311	0.767533
H	-1.494603	3.781143	-0.859583

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	1.843053
S1	C11	1.793956
S2	C11	1.834879
S2	P4	2.075428
S3	P4	1.931668
P4	O5	1.604052
P4	O6	1.597979
O5	C12	1.432965
O6	C13	1.437070
C7	C9	1.523714
C7	C10	1.526979
C7	C8	1.522743
C8	H16	1.093149
C8	H18	1.090417
C8	H17	1.089557
C9	H20	1.092781
C9	H19	1.090925
C9	H21	1.089532
C10	H23	1.090456
C10	H22	1.091061
C10	H24	1.091649
C11	H26	1.090840
C11	H25	1.087998
C12	C14	1.512445
C12	H28	1.092492
C12	H27	1.089680
C13	H30	1.090307
C13	C15	1.509707
C13	H29	1.093178
C14	H31	1.089496
C14	H32	1.090469
C14	H33	1.089200
C15	H36	1.088935
C15	H34	1.090224
C15	H35	1.089429

Total SCF energy

	Value	Units
Total Energy	-2042.18174069	Eh
Nuclear Repulsion	1708.97287895	Eh
Electronic Energy	-3751.15461964	Eh
One Electron Energy	-6212.74179603	Eh
Two Electron Energy	2461.58717639	Eh
Potential Energy	-4079.18875460	Eh
Kinetic Energy	2037.00701391	Eh
Virial Ratio	2.00254036
Dispersion correction	-0.018370009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96572	-8.46037	-0.49464
y	-5.64295	5.50676	-0.13619
z	-10.32207	9.94830	-0.37377
μ [Debye]			1.61344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18174069	Eh
Final Single Point Energy	-2042.20011069
Nuclear Repulsion	1708.97287895	Eh
Dispersion correction	-0.018370009	Eh

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