Terbufos_CONF565_gas

Title:	Terbufos_CONF565_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391596
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_CONF565_gas
S	2.099115	0.083065	0.994597
S	-0.265195	-1.688802	1.168628
S	-0.717229	-0.257451	-1.905865
P	-1.265995	-0.323475	-0.061227
O	-2.729105	-0.888160	0.261399
O	-1.278383	1.085566	0.701422
C	3.544382	0.268185	-0.129433
C	3.089289	0.449629	-1.572222
C	4.238133	1.536178	0.363761
C	4.481504	-0.925892	0.002833
C	1.405818	-1.509701	0.496461
C	-3.879221	-0.276499	-0.332712
C	-0.690777	2.284049	0.189087
C	-5.085225	-1.122140	-0.004401
C	-1.725357	3.117963	-0.530351
H	2.550165	-0.417501	-1.953164
H	2.430020	1.310629	-1.675528
H	3.956733	0.603864	-2.219032
H	5.110082	1.746132	-0.259134
H	4.578450	1.434247	1.394832
H	3.576182	2.401815	0.307752
H	4.020360	-1.849352	-0.351009
H	5.378740	-0.765357	-0.600100
H	4.791594	-1.075362	1.037365
H	1.362757	-1.609843	-0.588685
H	1.971359	-2.345297	0.909717
H	-3.999605	0.736732	0.060214
H	-3.736882	-0.203671	-1.414536
H	-0.289584	2.808250	1.056349
H	0.144938	2.044118	-0.470144
H	-5.976531	-0.670526	-0.439751
H	-4.984700	-2.128354	-0.409074
H	-5.236928	-1.196118	1.071843
H	-1.284186	4.064456	-0.844849
H	-2.086478	2.606052	-1.422435
H	-2.574263	3.343879	0.115383

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	1.840247
S1	C11	1.807126
S2	P4	2.092430
S2	C11	1.810019
S3	P4	1.925667
P4	O5	1.601139
P4	O6	1.602243
O5	C12	1.431735
O6	C13	1.429731
C7	C9	1.527199
C7	C8	1.523703
C7	C10	1.523651
C8	H18	1.092982
C8	H17	1.089325
C8	H16	1.089810
C9	H20	1.090556
C9	H21	1.091166
C9	H19	1.091959
C10	H24	1.090300
C10	H22	1.091163
C10	H23	1.092855
C11	H26	1.090338
C11	H25	1.090607
C12	H28	1.093576
C12	C14	1.509087
C12	H27	1.093398
C13	H30	1.091133
C13	H29	1.089902
C13	C15	1.511079
C14	H33	1.089398
C14	H31	1.089913
C14	H32	1.089189
C15	H36	1.090253
C15	H34	1.090592
C15	H35	1.090080

Total SCF energy

	Value	Units
Total Energy	-2042.18071586	Eh
Nuclear Repulsion	1718.84929175	Eh
Electronic Energy	-3761.03000761	Eh
One Electron Energy	-6232.64043520	Eh
Two Electron Energy	2471.61042759	Eh
Potential Energy	-4079.18311196	Eh
Kinetic Energy	2037.00239610	Eh
Virial Ratio	2.00254213
Dispersion correction	-0.018148273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.69637	-9.49284	0.20353
y	11.14950	-10.56373	0.58577
z	-6.01000	5.89867	-0.11133
μ [Debye]			1.60142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18071586	Eh
Final Single Point Energy	-2042.19886413
Nuclear Repulsion	1718.84929175	Eh
Dispersion correction	-0.018148273	Eh

Report data

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