Terbufos_CONF570_gas

Title:	Terbufos_CONF570_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391594
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_CONF570_gas
S	1.782353	-0.795661	1.490345
S	0.728716	0.850407	-0.932038
S	-2.310472	0.500667	-2.170130
P	-1.307527	0.704826	-0.551746
O	-1.484967	-0.446366	0.552157
O	-1.576894	1.998682	0.350144
C	3.126748	-1.543866	0.470591
C	2.542640	-2.268248	-0.738141
C	4.148325	-0.503891	0.035621
C	3.777329	-2.555385	1.412763
C	1.456530	0.806707	0.749113
C	-1.424496	-1.823813	0.164716
C	-2.917821	2.468005	0.569667
C	-1.579117	-2.670230	1.403150
C	-3.162620	3.727798	-0.225052
H	2.022954	-1.586617	-1.409228
H	3.340309	-2.755712	-1.304805
H	1.836081	-3.038784	-0.428420
H	3.742099	0.193869	-0.697792
H	4.994345	-1.002951	-0.441676
H	4.532959	0.065372	0.882600
H	3.051368	-3.278157	1.789509
H	4.547302	-3.115309	0.877933
H	4.243031	-2.066984	2.268509
H	0.800842	1.331396	1.442636
H	2.368909	1.396596	0.676661
H	-2.215052	-2.028399	-0.561401
H	-0.463450	-2.024706	-0.315770
H	-3.647394	1.700361	0.301498
H	-3.005719	2.647508	1.641533
H	-0.772121	-2.478650	2.108753
H	-2.531214	-2.481733	1.898836
H	-1.548416	-3.724805	1.128177
H	-4.159380	4.113231	-0.008607
H	-2.440036	4.502564	0.027808
H	-3.100183	3.527725	-1.293550

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	1.845835
S1	C11	1.795319
S2	C11	1.832455
S2	P4	2.076560
S3	P4	1.914875
P4	O6	1.600009
P4	O5	1.604783
O5	C12	1.432176
O6	C13	1.437546
C7	C9	1.521304
C7	C8	1.525433
C7	C10	1.527781
C8	H17	1.093163
C8	H16	1.088601
C8	H18	1.090357
C9	H20	1.092073
C9	H19	1.090772
C9	H21	1.090586
C10	H23	1.091978
C10	H24	1.089823
C10	H22	1.091493
C11	H25	1.089128
C11	H26	1.088877
C12	H28	1.093085
C12	H27	1.092740
C12	C14	1.507995
C13	H29	1.092460
C13	H30	1.090341
C13	C15	1.509498
C14	H33	1.090267
C14	H32	1.089828
C14	H31	1.088954
C15	H36	1.088860
C15	H34	1.090384
C15	H35	1.089187

Total SCF energy

	Value	Units
Total Energy	-2042.18100291	Eh
Nuclear Repulsion	1715.47795472	Eh
Electronic Energy	-3757.65895762	Eh
One Electron Energy	-6225.70463147	Eh
Two Electron Energy	2468.04567385	Eh
Potential Energy	-4079.19662149	Eh
Kinetic Energy	2037.01561858	Eh
Virial Ratio	2.00253576
Dispersion correction	-0.018399861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97721	-11.30253	0.67468
y	-10.22495	10.01152	-0.21343
z	8.57471	-7.63546	0.93925
μ [Debye]			2.98910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18100291	Eh
Final Single Point Energy	-2042.19940277
Nuclear Repulsion	1715.47795472	Eh
Dispersion correction	-0.018399861	Eh

Report data

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