Terbufos_CONF185_gas

Title:	Terbufos_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391828
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_CONF185_gas
S	2.109981	-0.037949	0.916342
S	-0.627768	-1.151443	1.232227
S	-1.024797	0.389824	-1.777973
P	-1.676824	0.229838	0.025051
O	-3.180566	-0.282091	0.199988
O	-1.826913	1.547827	0.907394
C	3.422922	-0.081564	-0.373632
C	3.973172	-1.493869	-0.528796
C	2.893605	0.450260	-1.699267
C	4.506967	0.846790	0.169316
C	0.951067	-1.309193	0.360617
C	-3.830022	-1.084548	-0.791224
C	-0.732270	2.267350	1.483849
C	-3.306542	-2.502508	-0.846487
C	0.003591	3.128034	0.483597
H	4.813199	-1.492574	-1.227524
H	4.326305	-1.890413	0.423150
H	3.227218	-2.181943	-0.928762
H	2.517477	1.467387	-1.595180
H	2.081183	-0.157187	-2.097493
H	3.693223	0.457274	-2.444298
H	4.128256	1.858029	0.325386
H	4.910608	0.484069	1.115199
H	5.329693	0.909005	-0.545771
H	0.765483	-1.244239	-0.712475
H	1.310773	-2.309356	0.601498
H	-4.881530	-1.071142	-0.506606
H	-3.738174	-0.603621	-1.767666
H	-1.187642	2.880548	2.261158
H	-0.045780	1.570116	1.971027
H	-3.338306	-2.980884	0.131659
H	-3.924975	-3.085638	-1.529604
H	-2.282227	-2.537882	-1.215419
H	-0.675835	3.797511	-0.042563
H	0.737230	3.736168	1.014118
H	0.536292	2.524974	-0.249048

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	1.841127
S1	C11	1.807754
S2	P4	2.113227
S2	C11	1.810334
S3	P4	1.923962
P4	O6	1.593158
P4	O5	1.598097
O5	C12	1.431164
O6	C13	1.431173
C7	C10	1.527019
C7	C9	1.523260
C7	C8	1.523633
C8	H17	1.090024
C8	H18	1.090810
C8	H16	1.092643
C9	H21	1.092936
C9	H19	1.089428
C9	H20	1.089773
C10	H22	1.091047
C10	H23	1.090499
C10	H24	1.091832
C11	H26	1.089834
C11	H25	1.090957
C12	H27	1.089429
C12	C14	1.512513
C12	H28	1.092321
C13	H30	1.093044
C13	H29	1.089764
C13	C15	1.510885
C14	H33	1.089304
C14	H32	1.090481
C14	H31	1.089322
C15	H35	1.090645
C15	H36	1.088219
C15	H34	1.089341

Total SCF energy

	Value	Units
Total Energy	-2042.17884458	Eh
Nuclear Repulsion	1731.89017890	Eh
Electronic Energy	-3774.06902347	Eh
One Electron Energy	-6258.62816135	Eh
Two Electron Energy	2484.55913788	Eh
Potential Energy	-4079.18364459	Eh
Kinetic Energy	2037.00480002	Eh
Virial Ratio	2.00254003
Dispersion correction	-0.018919552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.85899	-18.30743	0.55155
y	-0.33507	-0.05882	-0.39390
z	-6.75643	6.67211	-0.08432
μ [Debye]			1.73602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17884458	Eh
Final Single Point Energy	-2042.19776413
Nuclear Repulsion	1731.8901789	Eh
Dispersion correction	-0.018919552	Eh

Report data

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