Terbufos_CONF274_gas

Title:	Terbufos_CONF274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391764
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_CONF274_gas
S	1.824579	-1.227883	-0.877499
S	0.458611	1.187642	0.468099
S	-1.524830	0.934552	-2.286638
P	-1.375191	0.641816	-0.402669
O	-1.675749	-0.863624	0.010497
O	-2.361826	1.452390	0.572662
C	3.164738	-1.572610	0.336025
C	3.253904	-3.097824	0.348951
C	4.484082	-0.979850	-0.144556
C	2.817390	-1.060504	1.727204
C	1.606655	0.553586	-0.802703
C	-1.560771	-1.371477	1.342925
C	-2.578069	2.858352	0.410026
C	-1.267374	-2.849873	1.261024
C	-3.924808	3.209272	0.994502
H	3.475502	-3.497704	-0.641506
H	4.052787	-3.414938	1.022014
H	2.324552	-3.550548	0.697256
H	5.288196	-1.238837	0.548489
H	4.450569	0.109647	-0.197822
H	4.751210	-1.355604	-1.131711
H	2.776103	0.027968	1.770544
H	1.853982	-1.441856	2.065109
H	3.580597	-1.383375	2.439725
H	2.553638	1.065471	-0.631568
H	1.231098	0.871050	-1.776601
H	-0.758476	-0.855585	1.877959
H	-2.496091	-1.180518	1.873739
H	-1.776215	3.401321	0.917435
H	-2.537481	3.117776	-0.651209
H	-1.196092	-3.266380	2.266133
H	-2.054202	-3.384640	0.729988
H	-0.323510	-3.025567	0.745480
H	-3.983369	2.951932	2.051628
H	-4.094373	4.281867	0.900986
H	-4.727763	2.694535	0.468447

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	C11	1.796307
S1	C7	1.840517
S2	C11	1.826190
S2	P4	2.102140
S3	P4	1.912440
P4	O5	1.589777
P4	O6	1.606782
O5	C12	1.430559
O6	C13	1.431761
C7	C8	1.527873
C7	C10	1.522591
C7	C9	1.524136
C8	H18	1.090858
C8	H16	1.090878
C8	H17	1.091691
C9	H19	1.092696
C9	H20	1.091313
C9	H21	1.089506
C10	H22	1.090117
C10	H24	1.092894
C10	H23	1.089846
C11	H26	1.091010
C11	H25	1.089996
C12	C14	1.509452
C12	H28	1.092269
C12	H27	1.093656
C13	H30	1.093237
C13	C15	1.509458
C13	H29	1.093274
C14	H31	1.090323
C14	H33	1.089740
C14	H32	1.089529
C15	H35	1.089935
C15	H34	1.089573
C15	H36	1.089231

Total SCF energy

	Value	Units
Total Energy	-2042.18122700	Eh
Nuclear Repulsion	1710.74520111	Eh
Electronic Energy	-3752.92642811	Eh
One Electron Energy	-6216.28158399	Eh
Two Electron Energy	2463.35515588	Eh
Potential Energy	-4079.18171017	Eh
Kinetic Energy	2037.00048317	Eh
Virial Ratio	2.00254332
Dispersion correction	-0.017868858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.66601	-11.92748	0.73853
y	-8.91157	9.01213	0.10056
z	15.38641	-13.80621	1.58020
μ [Debye]			4.44093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.181227	Eh
Final Single Point Energy	-2042.19909586
Nuclear Repulsion	1710.74520111	Eh
Dispersion correction	-0.017868858	Eh

Report data

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